From ed3e074b8ac89514f4431acd9d25fd39b49748ba Mon Sep 17 00:00:00 2001
From: Emre Ahmetcik <ahmetcik@fhi-berlin.mpg.de>
Date: Wed, 13 Jun 2018 14:30:32 +0200
Subject: [PATCH] files for quippy tutorial

---
 example-data/quippy_tutorial/trainT.xyz | 23618 ++++++++++++++++++++++
 1 file changed, 23618 insertions(+)
 create mode 100644 example-data/quippy_tutorial/trainT.xyz

diff --git a/example-data/quippy_tutorial/trainT.xyz b/example-data/quippy_tutorial/trainT.xyz
new file mode 100644
index 0000000..b851e32
--- /dev/null
+++ b/example-data/quippy_tutorial/trainT.xyz
@@ -0,0 +1,23618 @@
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290139.58614 pbc="T T T"
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+96
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+O       8.41785946       8.99732610       0.08743690       0.41226780      -0.14369114      -0.07088516 
+O       5.60224020       3.67340108       2.27423214       0.89371099      -0.44791367      -1.48994183 
+O       0.69740223       3.67231798       2.09009763      -0.08831943       1.24468582       0.45537493 
+O       5.85366831       8.67131140       2.26983996       1.25417662       1.40757385      -0.52840964 
+O       0.74676381       8.94332484       2.18930383       0.11737857      -0.22859516      -0.53631508 
+O       5.69870772       3.82457837       7.26173583      -1.41315788      -0.55429416       0.16157913 
+O       0.43169639       3.94553236       7.28143463       0.93043456       0.79841961      -1.05271163 
+O       5.74479525       8.90437123       7.29951870      -1.61525322      -1.76060773       1.58920538 
+O       0.48125070       9.02910205       7.28069392       0.78705814       0.33042161       0.64861219 
+O       5.82093758       3.76695131       4.61921428      -0.03768220       0.71134215       0.77334244 
+O       0.91807889       4.09994808       4.63987779      -1.94225086       0.53253675       0.67539848 
+O       5.63781994       8.86063473       4.64028466      -0.00084911       0.05989656       1.36411118 
+O       0.65475434       9.04031083       4.84927482      -0.79926126       0.37881582      -1.19398783 
+O       5.64354849       3.62913739       9.95931534       0.35973192      -0.12762550       0.21732284 
+O       0.50994711       3.83466548       9.91475453       0.54590197       0.97670280      -0.56919297 
+O       5.93960152       8.85725419      10.09647560      -1.25801389      -0.17995749      -0.57902357 
+O       0.82220708       9.10982610       9.91687293      -0.45045719      -1.02025167       0.02640781 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290129.60964 pbc="T T T"
+Zr       4.29850939      10.12686108       2.57566580       0.71176253       0.18964732       0.51499533 
+Zr       9.30115447      10.09992898       2.60496262       2.28249674       1.01193483       0.38059040 
+Zr       4.34953499       5.20483272       2.46720931       0.06028691       0.08773764       0.17200103 
+Zr       9.45508950       5.20988781       2.29599902      -0.29636826      -1.20443122       0.92015791 
+Zr       4.38003671       0.10905904       7.61947019      -0.04107426       0.01337455       0.41273899 
+Zr       9.34322786       0.00264261       7.72589323       2.30291784       1.82428864      -1.37639937 
+Zr       4.51091453       5.08475364       7.54569234      -1.50346532       0.30374326      -0.40406754 
+Zr       9.52044679       5.13934965       7.62715319       0.59610693       0.58812342       1.22232497 
+Zr       4.37301376       2.69938155       4.95244036      -0.11449138      -1.05979660      -0.00897197 
+Zr       9.41514823       2.57672228       4.83856263      -0.17314888      -1.78174408       1.18858429 
+Zr       4.28383697       7.62329483       4.97787581      -0.08875518      -0.16877609       1.31641100 
+Zr       9.47251416       7.56882121       5.10263896      -0.69251552      -0.51459210       0.43906284 
+Zr       4.40767808       2.70543059      10.06486236       0.30967830      -1.16541217       0.75319297 
+Zr       9.41915570       2.43506684       0.00225760       3.54908777       2.69542554      -1.44378400 
+Zr       4.42776562       7.52199815      10.27465883      -0.58400531       2.16874378      -0.90649678 
+Zr       9.62590801       7.63170794      10.13444520      -0.03773922      -0.14690064       1.39956702 
+Zr       6.77584100      10.12580931       5.08920964       0.64320483       1.09158192       0.62774460 
+Zr       1.69177437       0.07752799       5.26918243       0.02533954       0.55486164      -1.44406642 
+Zr       6.88568493       5.11027353       5.09679220       2.25517901       1.64273053       0.05992943 
+Zr       1.79521903       5.01988878       5.09856774      -0.63820455       0.62249280       1.21723051 
+Zr       6.96387659       0.02841636      10.33236102      -0.35267326       1.27204702      -0.27393055 
+Zr       2.01260383      10.08772812       0.04072890      -2.51818805       2.35404512      -1.85563924 
+Zr       6.88983679       5.24821901      10.26218634      -0.22749622      -0.05733164      -1.72138371 
+Zr       1.93659761       5.02177349      10.32607387      -3.11072369       1.70116370      -2.32118772 
+Zr       6.86579954       2.71248801       2.26946204      -0.53837337      -1.24839399       0.77091439 
+Zr       2.03388090       2.52728315       2.45243613      -2.23374397      -0.80220940       0.38957743 
+Zr       7.02398830       7.79808411       2.34013612      -0.62724333      -2.44794115       1.46102735 
+Zr       1.75561244       7.59184917       2.55292185      -0.65513392       1.49415249       0.27266700 
+Zr       7.07382355       2.57367204       7.55464961      -0.37999072      -0.18241069       0.89663467 
+Zr       1.82346199       2.56959092       7.73650411      -1.92177964      -0.50114838      -0.20941499 
+Zr       6.91536420       7.72015177       7.60509796       0.83145386      -0.65586343       0.53559649 
+Zr       1.98398499       7.70710916       7.77070278      -0.86929264      -0.24445026      -0.40586175 
+O       5.46270888       1.49956747       3.46609444       0.02691504       0.77764363      -0.08963340 
+O       0.57814234       1.20143120       3.66685321      -1.41309874      -0.43734633      -1.42013608 
+O       5.35485216       6.77897641       3.44398318       0.94477732      -0.64891065      -0.63395115 
+O       0.52369668       6.10234284       3.53609187       0.47243213       1.54418003       1.30583653 
+O       5.76312831       1.21111581       8.75782187      -0.35990918       1.63932868      -0.97203135 
+O       0.57649960       1.25470299       8.71481312      -0.73056610      -0.25512812       0.56842924 
+O       5.83957838       6.29078778       8.67374185      -0.59192877       2.05895645       0.12559861 
+O       0.71380184       6.33705309       8.86071959      -0.69149394       0.73155277      -0.33907007 
+O       5.44590502       1.23861087       6.07225764       0.44991743      -0.28338208      -0.38630440 
+O       0.54236858       1.52736114       6.21751067      -0.09590026      -0.23095508      -0.58008727 
+O       5.59578590       6.40736979       6.15864956      -0.03475000      -0.94829439      -0.40581160 
+O       0.54560186       6.40577363       6.31248523       0.36095073       1.02102768      -1.75075157 
+O       5.90950038       1.58949730       0.87858227      -0.38902042      -1.07887415      -0.99370377 
+O       0.75589120       1.50783165       0.96189035       0.99949341       0.11734013       0.22400567 
+O       5.68141229       6.40484385       1.04954984      -0.51947467       0.51424093      -0.58453975 
+O       0.57704715       6.59657615       1.14435924      -0.80610148      -0.29722266      -1.43606797 
+O       7.99205265       1.19948385       3.94869430       0.64257635       0.94580202      -0.56947548 
+O       2.88121773       1.50431637       4.13751104       1.39087820       0.42601252      -0.85018674 
+O       8.13366406       6.35392684       3.88535495      -0.39421062       0.25045900      -0.01724422 
+O       2.90059967       6.46109015       4.01669774       0.56382788       0.54560369       0.26793768 
+O       8.19402491       1.36207555       9.32058850      -1.00510902      -1.08124215      -3.16162157 
+O       3.09951456       1.29934207       9.13306367       1.16731788       1.20981587       0.53483770 
+O       8.27366049       6.36953556       9.36749062       0.41528791       0.48941092      -1.97505541 
+O       3.16433309       6.47656672       9.22010279       0.49990687      -0.99110882       0.62580096 
+O       8.19751715       1.28185766       6.47571426      -0.78431799       0.46175318       1.20396083 
+O       2.93043453       1.18824705       6.60695991       0.75695649       0.36948002       0.71884722 
+O       8.14102970       6.38613905       6.43409661      -0.52720339       0.66745201       1.80750309 
+O       3.09896271       6.35507827       6.79033152       0.47784772      -0.49315853      -1.61085153 
+O       8.40839337       1.28518252       1.28384491      -1.52677159      -0.07304606       2.75806542 
+O       3.26746044       1.14512808       1.38661265      -0.83052193       2.13907019      -0.45356839 
+O       8.12939897       6.35552193       1.34922127      -0.27336519       0.61121292       0.17222897 
+O       3.03066949       6.39171482       1.37986370       1.28982475      -0.52644580       0.00589193 
+O       5.55603849       4.17539453       3.94032127      -0.32033111      -1.46382908      -0.75492832 
+O       0.67535507       3.70360514       4.10197117       0.05465058      -0.19827581      -1.17283953 
+O       5.32210253       9.13190795       4.07066773       1.01359404      -0.21931738       0.54789918 
+O       0.57986326       8.79237899       3.97736258      -1.37831521      -0.55946715       0.30448148 
+O       5.48233607       4.01624853       8.98243936       1.31738741      -2.06376755       1.90666320 
+O       0.33395074       3.84376106       9.15893645       1.27051718      -0.40222099       0.43675638 
+O       5.89299276       9.00841108       9.22284613      -1.81750204      -2.74868668      -0.13268436 
+O       0.77237379       8.80649906       9.24248603      -0.22521298       0.78397174      -0.56221958 
+O       5.66949898       3.56895885       6.48648347       0.38523741       1.93255287      -0.36788911 
+O       0.67234852       4.00679682       6.69890291       1.03346492      -0.84466662      -0.88813270 
+O       5.75211315       8.92320151       6.58694776      -0.84205762       0.27543040      -0.08265812 
+O       0.60094870       9.02406815       6.62046984      -0.53191661      -0.29676535       0.62817946 
+O       5.45174093       3.89464259       1.23889633       0.05784573       0.62683476       0.80557989 
+O       0.64612371       4.03321564       1.26374725      -1.00224865      -0.18835309       1.87459011 
+O       5.74489921       9.08203612       1.45456184      -0.86836836       0.23440460      -0.12744518 
+O       0.59019047       9.19563840       1.37855740       0.18823785      -1.02695282       0.71718144 
+O       8.26770475       3.71713361       3.37110821       0.16857245       0.43881166      -0.36576781 
+O       3.09943943       3.94604587       3.57920746       0.92047237       0.37075332      -0.64321756 
+O       8.05524224       8.92030782       3.72262422      -0.32092514      -0.55400190      -0.57092551 
+O       2.82761564       9.19617412       3.52987252       0.84950701      -1.08892266      -0.10814695 
+O       8.16708775       3.97008717       8.44293674      -2.37146523      -1.46035936       0.58977491 
+O       3.01511531       3.91862627       8.84170904       0.32655918      -0.31025732      -0.38302073 
+O       8.25033134       8.91199017       8.78228668       0.28102871      -0.43384482       0.60983141 
+O       3.27258993       8.90920158       8.82841120       0.49467611       0.48772703      -0.69283799 
+O       8.28093741       3.93989831       5.93512899      -0.30917805      -1.01833426       0.22863552 
+O       3.18182666       3.94635828       6.18912680       0.36899577      -0.84378537      -0.27298850 
+O       8.16613111       8.96569538       6.25783167       0.52942980      -0.60547086      -0.37445237 
+O       3.16461473       8.79483468       6.15531243      -0.94226091       1.25786088       0.61421527 
+O       7.94275860       3.88927661       0.76404953       2.25781836      -2.29730604       0.90284423 
+O       3.05540266       3.86964952       0.96134931       1.76676476      -2.29466040       1.19799776 
+O       8.25012071       8.91864556       1.10616614      -0.04092145      -0.15983398      -0.50134688 
+O       3.06935675       8.82192847       0.94537162       2.23766934      -1.93918796       1.96827429 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290129.55558 pbc="T T T"
+Zr       4.63547910       0.05481336       2.65277031       0.22729946       0.03414433      -0.29579603 
+Zr       9.67005104       0.06287513       2.56679442      -0.00110234       0.98276246       1.69999492 
+Zr       4.60517842       5.18989482       2.65817102      -0.73793480      -0.35736637      -0.45183842 
+Zr       9.76511879       5.26477167       2.61796409       0.14428699      -2.01012391       1.25037569 
+Zr       4.78941596      10.13093951       7.92778777       0.71299703       0.85792260      -0.39052885 
+Zr       9.73238507       0.00263523       7.85139142       0.62097159       0.19750165      -1.65436633 
+Zr       4.65298113       5.07125789       7.73812442      -0.37883999       1.23471409       1.83746178 
+Zr       9.80458429       5.09195168       7.77373802       0.03972719       2.72067863       1.80782167 
+Zr       4.80392075       2.58889912       5.28173190      -0.49233995      -1.45089683       0.67006155 
+Zr       9.82138894       2.59339464       5.31082237      -1.24404357      -1.09426433      -2.69891340 
+Zr       4.51943571       7.61357775       5.03985467      -0.19938554       0.10988296       0.73983543 
+Zr       9.72847318       7.86381015       5.16529505       1.23009501      -1.74444121       0.79237837 
+Zr       4.68746260       2.66222988       0.10361881       0.98166998       0.75651987      -0.29172989 
+Zr       9.74010083       2.39623007       0.10579165      -0.62728578       2.86203871      -0.07576954 
+Zr       4.48713911       7.62262759       0.08900246       2.53825032       1.28456895       0.61215572 
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+Zr       7.18664755      10.05999266       5.04007036      -0.80100620       2.79029856       1.15556849 
+Zr       2.17884848       0.08883699       5.28325637      -1.29855432      -0.86080426       0.85103423 
+Zr       7.24926803       5.11089477       5.22127215      -0.63152006       0.37043525      -1.55313317 
+Zr       2.05734815       5.09814711       5.47281312      -0.16186372       2.54078217      -2.59794790 
+Zr       7.09034435       0.07315461       0.22829987      -1.74232100       0.18145564      -1.50676322 
+Zr       2.15241990       0.16702955      10.33268742       0.69072724      -1.31013244       0.38645917 
+Zr       7.30879125       5.07717127      10.33913357      -0.28506716       0.48831736       0.05431889 
+Zr       2.03922502       4.90148755       0.05790222      -1.01260284       2.53621772      -1.77464240 
+Zr       7.21585895       2.70338386       2.57713879       0.89810919      -0.78337035       2.14222808 
+Zr       2.13867701       2.66084054       2.75657598       0.03220816      -0.24785428       0.91792709 
+Zr       7.24230304       7.58961986       2.63676421      -1.65200022      -0.49049295      -0.68008759 
+Zr       1.95013835       7.70328511       2.59245920       0.60927977      -1.31875066       1.34277066 
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+Zr       7.16578042       7.53629922       7.57612804      -0.79996315       2.77778789       1.51977260 
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+O       0.75129140       1.41283239       3.78184858       0.47220378       1.06148483      -0.36520906 
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+O       1.05927864       1.17635014       8.81066127      -0.23534081       0.14839522       1.61646055 
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+O       0.99334027       6.32732421       8.82806446       0.85258316      -0.71839473       0.48852339 
+O       6.27892868       1.32710440       6.37886318      -2.12754633       0.93095644      -0.47766170 
+O       1.06739210       1.43130194       6.44373859      -0.48806790      -0.23298203      -1.56146853 
+O       5.88366617       6.31952526       6.08129330       0.36634281       0.63432695       1.57768155 
+O       0.82641927       6.52976033       6.35554461       0.44405473      -1.28573278      -0.71154785 
+O       5.88779038       1.42378996       1.18518315      -0.40658532      -1.33878554      -0.29819665 
+O       0.75938487       1.21550390       1.16821304       0.37106396      -0.98663917      -0.07811168 
+O       6.09313629       6.57456599       1.15676880      -0.54621647      -1.80486460      -1.55551906 
+O       0.72935860       6.23257871       1.18693131       2.17453615       0.54755264      -0.66532186 
+O       8.43843101       1.27951401       4.08489089       0.76043639       0.53830399      -0.43259838 
+O       3.27687449       1.24719322       4.26017880       1.67151427       0.52338296      -0.63556892 
+O       8.42044810       6.42396185       4.07922204      -0.41317189      -0.09861334       0.37335644 
+O       3.27024508       6.23944683       4.03049464       0.00792450      -0.28622156       1.56819562 
+O       8.65084291       1.37547984       9.16385734      -0.80080033      -1.03136659       0.49495434 
+O       3.56740980       1.36012334       9.42189472      -1.41540752      -1.16380210      -0.19085290 
+O       8.74298995       6.21207329       9.45075173      -0.10928336       0.94839466       0.09078615 
+O       3.61354104       6.40126557       9.25553132      -0.75537730      -1.17855991       0.49591942 
+O       8.64855099       1.30465827       6.59533318       1.25959116       1.53114253       0.72251319 
+O       3.51648230       1.23487076       6.86275194       0.31914638       0.67211523      -0.12252078 
+O       8.62675442       6.60037851       6.81539034       0.08067760      -1.38572685      -1.33434073 
+O       3.32320701       6.43457527       6.82148062       0.89662305      -1.04862391      -1.42960942 
+O       8.31180751       1.45750605       1.41393657       1.49637552      -2.63096436      -0.08208445 
+O       3.35175842       1.48137977       1.63785015      -0.16716363       0.19644997      -0.23192237 
+O       8.56972615       6.41408472       1.50833848      -1.47031536       0.92588378       0.29945854 
+O       3.48766964       6.67738150       1.67556352      -0.57632865      -0.14376857      -0.76093265 
+O       6.13389531       3.63718599       4.31508874       0.76958656       1.37246359      -1.40857820 
+O       0.83252825       4.10802706       4.03225081       1.82922450      -1.06345742       0.90026477 
+O       5.88159068       8.86008239       4.12492500      -1.28137116      -0.75612256      -0.28891491 
+O       0.75203779       9.11206958       4.04567237       0.28769229      -0.05001689      -0.24060046 
+O       5.94302063       3.82652257       9.30817020      -0.09101072       0.44641755       0.65506553 
+O       0.75920667       3.70433677       9.31966616       0.87396231       0.00892043      -1.38425406 
+O       5.93581162       8.85217245       9.45669494       0.09606476       0.69735108      -0.86345292 
+O       0.97857379       8.87452316       9.32089103      -0.59252026       0.38291647       0.59322325 
+O       5.89318510       3.94199301       6.80599873       1.77400830      -1.86166088      -0.95111803 
+O       0.83543853       3.84459245       6.57940269       0.53185449      -0.09926357       1.75322735 
+O       5.90133000       8.99510113       6.60102115       0.29496412      -0.99638044       1.01509173 
+O       0.80035726       8.92496708       6.66572513       0.29403892       0.64846459       0.47030089 
+O       6.08897405       3.88934489       1.46897695      -1.29036525       1.64314487       0.78571142 
+O       1.04001791       3.74106981       1.40686834      -0.95577334      -0.28601891       1.07258870 
+O       5.97122834       8.96509635       1.64198585      -0.33576276       2.09739886       0.00975645 
+O       0.76394602       8.81327356       1.48046017      -0.46724563       0.94355792       0.07094443 
+O       8.66897251       3.79917381       3.65041122      -1.19016669       0.38412638       0.85713383 
+O       3.59004975       3.68155056       3.84000576      -0.28052061       0.45638900      -1.31249351 
+O       8.31805940       9.03234693       3.64491097       1.84099210      -0.98173637      -0.87001126 
+O       3.39644403       8.77667367       3.57089384       0.11945920       0.87048248       0.78413642 
+O       8.50560989       3.94569030       8.80742087      -1.52672750      -1.75369710       0.31657601 
+O       3.33937090       3.77235450       8.95193756       0.39880606       1.61889594       0.25162110 
+O       8.65419670       8.81936048       8.77183426      -1.83792984      -1.32206861       0.98009048 
+O       3.38665214       8.93702038       8.79599245       1.36213160       1.27197494       1.48228807 
+O       8.43732481       4.04933319       6.31659702       1.51044227      -2.06405737       0.47926044 
+O       3.45796883       3.93762972       6.27993769      -0.24385599      -1.03703863       1.20588371 
+O       8.49931997       9.05075930       6.15037862      -0.53446355      -0.34294564       1.22886076 
+O       3.33048837       8.87049326       6.28683177       0.30981586       0.17354898      -1.06896573 
+O       8.65110926       3.80215108       1.21266618      -0.37199966       1.14118137      -1.58371994 
+O       3.43150975       4.14563909       1.22620938       1.55148305      -1.45486234      -0.32275459 
+O       8.43838813       9.01004370       1.07060668       0.50811924       0.13930191       0.20061145 
+O       3.46247559       9.20232964       1.09112148      -0.66338754      -0.46302461      -0.75744658 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290130.1541 pbc="T T T"
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+Zr       1.73085501      10.14165150       3.94107583      -0.30075160       0.80014503      -0.67086753 
+Zr       6.49906132       5.08287284       3.61778336       0.36371601      -0.03878275       1.20048239 
+Zr       1.49854088       5.01125667       3.96300433       0.90948539       0.98214755      -0.56195262 
+Zr       6.82644957       0.00780854       8.77943758      -0.26925922       0.25017902      -0.84068751 
+Zr       1.63293747       0.15560215       8.60610967      -0.26580263      -0.06281755       0.43507932 
+Zr       6.48299408       5.27408105       9.13275011       1.59365369      -0.65711086      -2.51797980 
+Zr       1.67004679       5.09388854       9.18805308      -0.37516779       0.50665207      -2.44165350 
+Zr       6.54934151       2.80021090       6.40399300       0.60158940      -1.44520060      -1.11009426 
+Zr       1.34629393       2.74687372       6.40629855       0.77010586      -1.42912927      -0.13872238 
+Zr       6.84360861       7.65523972       6.22368796      -1.31969530       0.94862753       0.67602681 
+Zr       1.55044664       7.69381919       6.44957907       0.47317222      -0.62522568      -0.05958420 
+Zr       6.63567516       2.54174093       0.99270455       1.24573716      -0.34256147       1.45715266 
+Zr       1.53027072       2.48973503       1.17516354       0.50243150      -0.26796880      -0.80039768 
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+Zr       1.54400553       7.69367604       1.10933920       2.48013575      -0.01500291      -0.16055479 
+Zr       9.12816418       0.08568998       6.10516335      -0.74577751       0.63746765       0.80997254 
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+Zr       9.03262142       5.19971360       6.29119364      -1.42092090      -0.16734199      -0.15538655 
+Zr       4.06777785       5.32553048       6.44475011       0.45057000      -0.42134046      -0.59514086 
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+Zr       4.04334089       0.09971126       1.10863071      -0.69574447       0.68524341      -0.51966319 
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+Zr       9.29097589       2.56174004       3.54705896      -1.73129591      -1.16627951       1.12758535 
+Zr       4.16200479       2.60225964       3.75286810       0.63174807      -1.95066257      -0.35882821 
+Zr       9.28719665       7.61274080       3.69108653      -2.03917206      -1.11697034       2.92894548 
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+Zr       9.08521931       2.70113050       8.89379718      -0.67445209       0.18026729      -1.41378217 
+Zr       4.18573977       2.63780248       8.95595784      -1.52547095      -0.72432862      -1.57416940 
+Zr       9.21388137       7.69727235       9.04634291       0.70139670       0.42427747      -2.25325449 
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+O       8.01189713       1.32602318       4.66667676       1.02641219      -0.07731288      -0.72560152 
+O       3.21502035       1.10090066       4.71239074      -0.65324209       1.35489466       0.21120455 
+O       7.74531382       6.40896289       4.82667630       1.22492599       0.24802812      -0.58269977 
+O       2.66310982       6.65417121       4.90198392       0.15813050      -1.65077223      -0.28223440 
+O       7.95068241       1.44714128       9.94375321      -0.59761749      -0.09668969       0.12902539 
+O       2.91984496       1.25708361       9.87964663       0.25827172      -0.16555687       0.87401030 
+O       7.92836766       6.52108614       9.96579862      -0.92725218      -1.14146822       1.92184557 
+O       3.03980587       6.40322151      10.10893522      -2.28357741      -2.53032116       1.72851194 
+O       7.82369188       1.36809360       7.27848974       0.51877338       0.11384125       0.29646148 
+O       2.79889086       1.39907011       7.22377796      -0.93446061       0.62196555       0.75683812 
+O       8.06397256       6.56409835       7.49199386      -0.01090980      -0.85685089      -1.06592867 
+O       2.71037474       6.38781921       7.54526238       1.16435363       0.60957190       0.09861339 
+O       7.88572145       0.98981119       2.10880320       0.71231357       0.28895659      -1.19433789 
+O       2.83466151       1.37001832       2.27140297       0.55668984      -1.40788104      -0.98494464 
+O       7.58303642       5.91061937       2.17426508      -0.39533611       2.72774911      -1.38211245 
+O       2.32200373       6.14598424       2.35609220       0.30792338       1.20314138      -1.33072927 
+O       0.45831816       1.25105659       5.19274070       0.81908059       0.23355933      -0.38464745 
+O       5.58349200       1.36045605       5.34188333      -0.16379385       0.42244172      -0.31720854 
+O       0.23339488       6.45686626       5.41630921      -0.31846104      -0.62814184       0.04016901 
+O       5.28843171       6.54674550       5.03977609       0.17219999      -1.14381455       1.21718245 
+O       0.34544676       1.34045887       0.07613147      -0.25050713      -1.89972797      -0.69544800 
+O       5.48109724       1.14489000       0.04067941      -0.71760185       0.21581918       0.41593414 
+O       0.29482136       6.45792401       0.13375052      -0.34457440      -1.67205744       0.95166332 
+O       5.36758598       6.36807590       0.08816296      -0.10184419      -0.43921627      -0.04626807 
+O       0.21146148       1.37513079       7.76214289       0.46517112       0.75602247       0.62808808 
+O       5.36766755       1.39690685       7.85189343      -0.08012673       0.09794053       0.60265389 
+O       0.47681521       6.62644374       8.09859069      -0.06271367      -0.78405058      -0.22775394 
+O       5.43170907       6.57941370       7.69513241      -0.22756246      -0.49186785       0.94189162 
+O       0.33164100       1.21229996       2.52577230       0.14850664      -1.06453469       0.84566864 
+O       5.45485208       1.39991507       2.67842378      -0.47204123       0.28363659      -1.15306349 
+O       9.98214510       5.82742029       3.02556713      -0.19517496       1.14230705      -0.50597657 
+O       5.04503216       6.47830652       2.51741763       0.38168765       0.39186648       0.84088105 
+O       7.67195695       3.98494272       5.07767042       0.27852145       0.01210569       0.62605667 
+O       2.61352103       4.07875016       5.61323501      -0.49171708      -0.14999378      -1.57454812 
+O       7.84514249       8.98828862       5.01906794       0.58575351      -0.39044318       0.76645781 
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+O       7.88540862       3.97099173      10.29729323      -0.39549586      -0.58225101       0.82621031 
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+O       5.80616835       9.23196704       7.23014486      -0.54524769      -0.08034159      -0.43216547 
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+O       5.44848361       9.06905373       1.89601073      -0.69988149       0.93224184       1.75435687 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290128.55324 pbc="T T T"
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+O       5.66302226       6.50207452       1.09669738       2.93478988      -1.60717506       1.24483187 
+O       0.54566306       6.42307613       1.09155587       1.35859735      -0.55349428      -0.36640949 
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+O       8.46883348       6.47200262       4.11531227      -1.37544152      -1.75476485       0.33251781 
+O       3.32188140       6.52579249       4.13849622      -0.57914817      -0.36220603      -2.08606045 
+O       8.24392423       1.12727366       9.26269975       0.50641125       1.76496290       1.20008897 
+O       3.16394772       1.50031868       9.12963658      -0.48746667      -1.28288835       0.70535276 
+O       8.28154674       6.22958957       9.50443861      -0.29969598       0.54103823      -0.69437815 
+O       3.22056773       6.55087719       9.15063267       0.02547280      -0.34285447       0.28964116 
+O       8.21749899       1.21227137       6.75809264       1.12408114      -1.00916606      -0.43236422 
+O       3.36215261       1.35650619       6.55993927      -0.79854850      -0.07659234      -0.18533162 
+O       8.52388102       6.31506204       6.70900190      -1.07617896      -0.84113889       0.65966064 
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+O       8.25405987       1.13371419       1.61901668       0.17599768       0.54563166      -1.96182082 
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+O       8.25491170       6.44950576       1.82705812      -0.47579127      -0.90333937      -1.64563794 
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+O       5.89888245       3.75112216       3.88357732      -0.52465828       0.85963573       1.68403757 
+O       0.86955832       3.75122899       4.23626013       1.23052025       0.13033951      -1.41637498 
+O       6.03505287       8.73858784       4.29777062      -0.67597640       0.07179743      -1.28146385 
+O       0.92940664       8.73963462       4.06979535      -0.19857312       0.08299810      -0.45270087 
+O       5.93537765       4.18799141       9.37994591      -1.84619483      -2.72938018      -1.83372740 
+O       0.69167239       3.92066491       9.39635938      -0.77537734      -0.19430228      -0.19251596 
+O       5.39993907       9.43685847       9.39901487       0.24352811      -1.41250058       0.38348098 
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+O       0.86233226       3.95522232       6.83990769       0.36673989      -0.26521974      -0.83002198 
+O       5.84793631       9.01328962       6.78681363       1.49590349      -1.43375763       0.83331850 
+O       0.89890640       9.10187646       6.66418294      -0.80445000       0.26441918      -0.33575117 
+O       5.50708053       3.72200270       1.40668295       1.52843694       1.08610431       0.92514816 
+O       0.74209065       3.74713933       1.39500594      -2.64728976       1.48879202       1.67342228 
+O       5.62710023       8.86484751       1.45860131       1.31889025       0.44543530       0.81820509 
+O       0.79006505       8.90885693       1.49471003      -0.79571719      -0.04104665      -0.02413860 
+O       8.61023830       3.82575109       3.65171740      -1.15658711       0.54140155       0.02441550 
+O       3.27426738       4.13921837       3.56169527      -0.46766113      -1.96780308       0.95425185 
+O       8.39290271       9.08739662       3.69493910      -0.54014865      -1.67782786       0.60699383 
+O       3.39003856       8.93275808       3.32904019       1.05374065       1.18387208       1.64223440 
+O       8.34941222       3.66077400       8.94606655       0.02868087       0.26814291       0.36184586 
+O       3.24581620       4.02229302       8.89645858       0.56345596      -0.44441163      -0.50764878 
+O       7.98858939       8.99827815       8.85307899       0.45375724      -1.30033787       0.34607949 
+O       2.87809774       9.02489236       8.63431299       1.70465923       2.30494815       0.71186686 
+O       8.45066187       3.67719293       6.33190868       0.40160403       1.00021164      -0.49617598 
+O       3.46273559       3.77815919       6.35733374      -0.89012571       1.11301278      -1.13100851 
+O       8.38937338       8.56801140       6.19885550      -0.58810355       2.27305361       0.91250144 
+O       3.51371630       9.09696183       5.99719597       0.21147509      -0.90525596       0.03848672 
+O       8.12763133       3.79917791       1.18003264       0.81479742      -0.16646470      -0.18148916 
+O       3.05789844       3.91071022       0.97650477       1.13725944      -0.35921849       0.30459334 
+O       8.14734643       8.85144772       1.12688369       0.57385813      -0.27262935      -0.49297233 
+O       3.17942101       8.98528269       0.90382871       0.86611313      -1.04860897       0.01558633 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290127.18952 pbc="T T T"
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+Zr       7.87205008       0.02631298       1.43154255       0.61744555       1.17459048       0.32596740 
+Zr       2.90541115       5.22539493       1.79801201      -0.62410807      -0.09635270       0.20577672 
+Zr       7.90961365       5.02354012       1.43364050       0.50422638       0.96647985       0.21011489 
+Zr       2.85075916       0.03588817       6.90254117       0.57316565      -0.55871896      -1.53693631 
+Zr       7.83054611      10.11640712       6.69512694      -0.51737476       0.27810474      -0.61116194 
+Zr       2.93904372       5.21129930       6.69962311      -1.32171574       0.88972693       1.03991480 
+Zr       7.92137531       5.09165568       6.94635288       1.17258446       0.89026153      -0.98059571 
+Zr       2.77851479       2.66561319       4.21254015       1.64497956       0.16250294       0.76030372 
+Zr       7.72786018       2.50673967       4.13769641       0.89809618       0.67284172      -0.99457625 
+Zr       2.81892430       7.66296157       4.24882503      -0.31297353       0.57859589       0.33032720 
+Zr       7.97314537       7.67813715       4.15517264      -0.24429702      -0.95282670      -0.52290288 
+Zr       2.82424083       2.61083908       9.25602719       0.37510957       0.86281847       0.13222169 
+Zr       7.71064281       2.59383812       9.25216645      -0.12626846      -0.68532974       2.04078945 
+Zr       2.79551242       7.74402704       9.45166963       1.12468245      -1.07939952      -0.46756358 
+Zr       7.76722991       7.65270120       9.33394425       1.65117832      -1.35609128       1.49009244 
+Zr       5.44715008       0.00257874       4.14219660      -0.66502852       0.72170884      -0.44827989 
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+Zr       5.50449188       5.24199701       4.30758991       0.22208153      -0.43688830      -1.07797176 
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+Zr       5.21814064       0.09364104       9.46054382       0.42462204       0.75471726       0.54727670 
+Zr       0.33310676      10.08037800       9.33953282      -1.35757728      -0.06172645       1.77969922 
+Zr       5.18021778       5.09336883       9.36356050       1.20397041       2.22015969      -0.20465574 
+Zr       0.46583703       5.12908883       9.42793267      -2.73257251      -0.88977780      -0.22610758 
+Zr       5.18390518       2.72612133       1.55655260       1.05545767      -0.03623966       0.33821545 
+Zr       0.38916276       2.55763580       1.53808423      -2.01989534      -1.52505558      -0.73656236 
+Zr       5.45655581       7.62388661       1.55283252       0.52052529      -0.52960075      -0.00042973 
+Zr       0.25853331       7.55621890       1.72194817      -0.92725152      -0.07914701      -1.75593884 
+Zr       5.33313295       2.69380084       6.62306993      -2.50057746      -1.73725058      -1.82482266 
+Zr       0.15521752       2.40054002       6.79099720       0.93973200       1.10494276       0.72965958 
+Zr       5.33910601       7.68354502       6.72195796      -0.72453461      -1.05988200      -0.94081721 
+Zr       0.26265338       7.72799550       6.74870073      -0.57706911      -1.38150198       0.12946229 
+O       4.17206938       1.48998311       2.77995769      -0.74895678      -1.26325345       0.16333026 
+O       9.25462300       1.13137337       2.51659742      -0.08320215       0.91587835      -0.76601877 
+O       3.99958905       6.59085057       2.70149972       1.38117413      -0.39584983      -0.22272626 
+O       9.02941277       6.35914514       2.71170490       1.22730761       0.45692262       1.03500558 
+O       4.28082129       1.26207420       7.85693269      -0.89558455       0.20443119       0.64674269 
+O       9.29556890       0.80554421       7.80530215       0.82153367       1.75786998      -1.70382820 
+O       4.33970649       6.53023042       7.95351679      -1.68075657      -2.70964643      -0.47483001 
+O       9.47421483       6.16936066       7.81837163      -0.19268228      -0.80720938       0.47169827 
+O       4.21277891       1.48301341       5.16462232      -1.51236713      -0.53960201       0.49819184 
+O       9.12350599       1.29821744       5.07780930       0.14215428      -0.48151127       1.60807944 
+O       4.08145612       6.45984666       5.32731445       0.73731930      -0.55883607      -0.49715191 
+O       8.98899186       6.41779581       5.43931019       1.86461996      -1.37182113      -1.35081571 
+O       3.82846122       1.42824775       0.38753664       1.36727755      -0.00367749      -2.77738489 
+O       8.85110447       1.27617490      10.14023905       2.51719160      -1.59519696       0.47221556 
+O       4.28493478       6.53215886       0.01637344      -1.71180357       0.65048901       1.11189578 
+O       9.14422239       6.26500361       0.25662644       0.81439094       0.60157397      -1.42289951 
+O       6.75742927       1.08762294       3.01098087      -0.56218066       0.69578154       0.99290425 
+O       1.45320510       1.53990696       3.28230576       1.05356085      -1.07664944      -1.02618549 
+O       6.59257185       6.46886210       2.97849820      -0.63420006      -0.51616584       0.71722720 
+O       1.67069512       6.36090721       3.15195085      -2.59464979      -0.64582815      -0.20592316 
+O       6.70131376       0.99780021       8.19853594       0.38926052       0.10509140       0.72990097 
+O       1.77037106       1.26185045       8.27575555      -1.84494852      -1.21593849       0.86666972 
+O       6.72194429       6.21315483       8.40795509       0.30612472      -2.53626451      -2.47929467 
+O       1.86414317       6.20720387       8.54773901       0.81273224       0.91811216      -1.48875420 
+O       6.46147542       1.36927491       5.55148479       2.87348287      -2.05864983       0.78212815 
+O       1.72000162       1.37415763       5.83863001      -1.12068557       0.45034684      -0.39787556 
+O       6.64281622       6.27396991       5.68466188      -1.09130972      -0.17704751       0.04258127 
+O       1.66120779       6.47096935       5.68419196      -1.07561117       0.60163271       1.47009736 
+O       6.58861537       1.39430457       0.50936858      -2.48108655       0.10609127      -0.47714348 
+O       1.41516383       0.77518982       0.70026653      -1.28217271       0.96756231      -0.42585330 
+O       6.71537823       6.41321159       0.34332103      -0.94517935      -0.30160431       2.86144494 
+O       1.49200604       6.01273584       0.56630832       0.41677658       0.96438674       0.90656133 
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+O       9.01477863       3.88656211       3.17555679      -0.07181401      -0.84497358      -0.88499258 
+O       4.17427296       8.87205317       3.19679652       0.92367945       1.68356630      -0.69258538 
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+O       4.02298143       3.87634381       8.08205120       0.18907422      -0.33164725       0.42877714 
+O       8.98885898       3.70008750       8.22496613       1.12098896      -0.53276943      -0.47701567 
+O       4.32149797       8.87688298       8.23567701      -1.07962499       1.50311568       1.42484753 
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+O       9.40516127       3.70155315       5.62152825      -1.09498420       0.83277231       0.78715479 
+O       3.98695271       8.86589701       5.66314710      -0.24198862       1.88864958       1.45474327 
+O       9.11788204       8.80525563       5.63818624      -1.09660600       1.29906414       0.10030105 
+O       3.99310360       4.05899748       0.44845337      -0.19120332      -1.11791554      -0.28723180 
+O       9.26500340       3.84042476       0.40870096      -1.66161040      -0.52215289       1.44055115 
+O       4.01099349       9.04448187       0.55974901      -0.07302008      -0.12815001      -0.63708204 
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+O       6.86838387       8.60298464       7.53016305       1.12606756       1.08631938       1.75720258 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290128.04245 pbc="T T T"
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+Zr       1.27342224      10.12296309       3.58267061      -3.53108703       2.38806415      -0.09159054 
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+Zr       8.77455501       2.63705327       3.46294191       0.63095143      -1.49768263       0.36608512 
+Zr       3.68008918       2.59065573       3.56767280       0.82311032      -0.64795039      -0.61360695 
+Zr       8.93577397       7.68936190       3.42134248       0.56111060      -1.30562497       0.91345589 
+Zr       3.68635164       7.94925133       3.57986176      -0.68434098      -4.63849761      -2.05934784 
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+Zr       3.89507896       2.52534524       8.69389561      -1.22338273       1.11787840      -0.66006780 
+Zr       8.88706632       7.68778992       8.65033920      -0.65675768       1.13931382      -1.22588362 
+Zr       3.58495976       7.55435327       8.79189651       1.15303693      -0.50513678      -1.14691453 
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+O       7.62631058       6.57294140       4.85763891      -0.39564132      -2.03463532      -2.67875298 
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+O       0.14591683       8.68051306       4.45599978      -0.86689946       0.73432102       0.61156504 
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+O       0.13154810       9.02006566       9.85325688      -1.17805041      -0.37236790      -0.80412081 
+O       4.99722416       8.80283717       9.64018305       1.06804831       0.46060182       0.22319109 
+O      10.04996512       3.78910072       7.17735421      -1.47586471       0.87627752      -0.00649269 
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+O       9.99376533       8.72956705       7.13031914       0.82018508       0.49261532       0.44952274 
+O       4.97296878       8.82333148       7.02445885       1.16457568      -1.01894480       0.82699792 
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+O       9.95815246       8.85486897       1.90348080       0.32313920       0.47357229       0.20380269 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290129.24406 pbc="T T T"
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+Zr       5.87532542       0.00363017       0.31935321      -0.33283231       1.04252650      -0.65170776 
+Zr       0.72403648       5.22994180       0.52468005       0.45311063      -1.12668851      -1.30564229 
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+Zr       0.64834829       0.07237414       5.71076426       1.31479661       0.58502511      -1.38885378 
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+Zr       8.39191949       2.70418975       5.71030899      -1.39959236      -2.03076164      -1.82773548 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290128.80234 pbc="T T T"
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+Zr       9.58720412       2.53753129      10.15751884      -1.94909028      -0.34187576       1.10891064 
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+Zr       1.68828502       5.13812918       5.25038682       0.73746156      -0.54436095      -0.54660778 
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+Zr       1.92106714       0.02907768       0.18531888      -0.75060644      -0.15396340      -2.54560231 
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+Zr       1.80010317       5.21074584      10.34036494       0.36370290       0.05162951      -0.22485188 
+Zr       6.87094249       2.50802086       2.37740275       0.90038724       0.48447941      -1.75046899 
+Zr       1.80239831       2.53777665       2.59570475       0.73136551      -0.66972366      -0.93949969 
+Zr       6.79652860       7.54404858       2.30158976       0.10503638      -0.47196518      -0.72232994 
+Zr       1.67487013       7.72920594       2.65189726      -1.15679977      -2.32427841      -2.86497940 
+Zr       6.83114684       2.61675959       7.52872545       0.92091410      -0.68230597       1.13617786 
+Zr       1.75272766       2.54464176       7.68071447       1.72237558      -0.23754568      -0.67173399 
+Zr       6.91208222       7.83537335       7.69808962      -0.99015884      -0.31217009      -1.62931214 
+Zr       1.88344152       7.83529171       7.61392398      -0.85497721      -0.05003688       1.72340584 
+O       5.70654738       1.21290964       3.51566832      -1.20481183       0.99809284      -1.07203827 
+O       0.50325657       1.23402672       3.59422971       0.04498254       0.75624141      -1.37593596 
+O       5.60524337       6.20008515       3.38787567       0.25702769       0.69475687      -0.00779191 
+O       0.22814186       6.42958425       3.63045727       1.58381379      -0.11664612       0.06668056 
+O       5.56540328       1.29222759       8.68045026       0.56947091      -0.72079869      -0.30038056 
+O       0.50587591       1.37137111       8.62577356      -1.17077964      -0.45474387       1.39918605 
+O       5.68434873       6.19066491       8.44887530      -0.51479906       0.83518065       0.42163799 
+O       0.61959601       6.41803291       8.72449736      -1.13831772      -0.75250642      -0.07510133 
+O       5.63441448       1.60950497       6.12953354      -1.11728755      -1.21137813      -0.79113013 
+O       0.33178614       1.41518741       6.10625310       0.69902889       0.66320472      -0.84437190 
+O       5.53798946       6.53770970       5.91512424       0.99464468      -1.18274646       0.36526279 
+O       0.38823012       6.43181107       6.30824551       0.09662782       0.84929792      -1.84631392 
+O       5.52726845       1.18993250       0.82838301       1.75687531      -0.39798654       1.73065569 
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+O       0.63007025       6.57640300       0.85426450      -1.05514991      -0.19424246       1.30561942 
+O       8.05355234       1.28914859       3.81049443       1.79990976       1.45075955      -0.88270176 
+O       3.16425848       1.17580051       4.09635257       0.15627271       0.91988404      -0.04763895 
+O       7.99708441       6.39839544       3.77693703       0.70628591       0.33057942       0.35707475 
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+O       8.16334813       1.32353705       9.11516592       0.32512076       0.03213707      -1.47566336 
+O       3.06054197       1.17806193       9.27575904       0.19515743       0.24207762       0.17872834 
+O       7.95148888       6.59414458       9.10602573       1.46592763      -1.46313318      -0.73787401 
+O       3.02862682       6.44777600       9.12017738      -0.22488003      -2.03938522       0.10523016 
+O       8.03851854       1.31270258       6.29441256       0.17020381       0.46015154       1.55831090 
+O       2.84046897       1.17423567       6.65967582       0.55597393      -0.48152137      -0.12175240 
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+O       8.27092150       1.29834136       1.15815877      -0.60914630       0.55008615       1.99102731 
+O       3.21086684       1.24644147       1.60502622      -1.71352342       0.90339628      -0.36098535 
+O       8.18930809       6.39252919       1.20270819      -0.19583280      -0.06502779       1.12666697 
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+O       0.73654723       3.71744625       4.13275361       0.16110493       1.20010683      -0.11867837 
+O       5.38433852       8.91115587       4.16687506      -0.47244823      -0.01809272      -0.76795961 
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+O       5.67567484       3.66276405       9.04695176       0.94066603       1.52813634       0.37752630 
+O       0.67429935       3.81784548       9.33188789       0.16471863       0.71686638      -0.88708792 
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+O       0.60583947       3.96683490       6.78932158       0.31030165       0.83226413      -0.89898832 
+O       5.63272163       9.09637020       6.78224613      -0.85120902       0.68913244      -1.07739202 
+O       0.74698402       9.26957471       6.73426231       0.48947986      -2.06374280      -0.50934974 
+O       5.71764802       3.80193457       1.12751655      -0.39987574      -0.48414953       2.10100600 
+O       0.56680302       3.78064042       1.54966634      -0.81007561       2.06491304       0.40794115 
+O       5.60906080       8.83508703       1.40110600      -0.87179284       0.58805742       0.03011742 
+O       0.59349219       9.22859998       1.64893903       1.00032737      -1.61957578      -0.11396018 
+O       8.16060698       3.79637830       3.46640484       0.65240240       0.51025607      -0.58011960 
+O       3.24336347       3.79838195       3.51681657      -0.60474103      -0.58148161      -1.38479957 
+O       7.74907535       9.01483008       3.31530490       0.20736182      -0.92308134       0.90006863 
+O       2.79734270       8.91331709       3.58104506       1.16305264       0.38800150      -0.20376439 
+O       8.39625999       3.74243464       8.77471419      -1.22867115       1.60927746      -1.59776857 
+O       3.24192417       3.61240639       8.60365844      -0.11059498       1.18219236       0.04972488 
+O       8.43251844       8.92014195       8.46300575       0.06125727      -0.36290506       0.63632831 
+O       3.19870031       8.81730627       8.85513189       0.35923973       1.49945699      -2.02009364 
+O       8.30340532       3.81004428       6.11834896      -0.41474064       1.30411392      -0.45733711 
+O       3.06306204       3.70393842       6.08558036      -0.32293837       2.18956847      -0.31505173 
+O       7.95569635       9.04786105       6.03505171       1.92717944      -2.56479552      -0.67732649 
+O       3.12077928       8.90198702       6.06019149      -0.76689486      -0.33387048       1.12286888 
+O       8.21715529       3.94792783       0.81143265       0.98858325      -0.62524762       1.15074103 
+O       3.12854253       3.72886286       0.77625872      -1.24408604       1.51438795       1.58817133 
+O       8.15836198       8.91505451       0.78836193       0.02212856       0.28927423       0.64961537 
+O       3.10193349       8.84230735       1.04249557       0.60939757      -1.53318705       1.06902172 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290129.31048 pbc="T T T"
+Zr       4.54794293       0.31564344       2.53852247       1.45813260      -1.65247535       0.27556248 
+Zr       9.69135948       0.02210920       2.59078458      -1.25955743       0.37564325       0.02585061 
+Zr       4.53178066       5.14665374       2.59935576       0.72932710       1.75841497      -1.08476632 
+Zr       9.71418039       5.21063759       2.67619937       0.11441565       0.35300254      -0.96825553 
+Zr       4.70069885       0.04469769       7.95676489      -0.38701612      -0.43614820      -1.10232101 
+Zr       9.61702123      10.13092626       7.87643592      -0.45106547       0.19208290       0.30783677 
+Zr       4.68557511       5.15104693       7.77313400       0.23063934      -0.84085772       0.74646249 
+Zr       9.75189993       5.13619161       7.97005684      -1.80643193      -1.27042779      -1.14498390 
+Zr       4.71838143       2.64172473       5.29748253      -0.86305795       0.61741457      -1.93301364 
+Zr       9.81361051       2.65038034       5.17292304       0.55874359      -1.35043475      -0.37206821 
+Zr       4.43532462       7.58970642       4.98979855       3.31362826      -0.14474291       1.74273978 
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+Zr       4.64168317       2.78577530       0.00516351      -1.64333892      -0.81853893      -0.41053787 
+Zr       9.69806321       2.51154099       0.08014668       0.29169959      -0.70641850      -1.09230719 
+Zr       4.53356466       7.56905582      10.33337740       0.20872117      -0.24695087       1.06288183 
+Zr       9.71030037       7.68273412      10.31059921      -1.86033179       0.37750210       1.73864689 
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+Zr       2.07414621      10.13538387       5.14889263       1.92615608       2.77064346       1.42288731 
+Zr       7.23797961       5.07490091       5.10068102      -0.05035148       0.91135828       1.34809604 
+Zr       2.09407787       5.13795445       5.43823237       1.47663050      -1.39012030      -0.03823314 
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+Zr       2.02464970       0.06021000      10.24981511       0.95530538       0.64665408       0.66113813 
+Zr       7.20901541       5.16594339       0.10453067      -1.73669534       0.75067532      -0.72198721 
+Zr       1.98247374       5.11375093       0.01834308       2.82689237      -1.32769078      -0.73192312 
+Zr       7.31500259       2.50958856       2.65572411      -1.37736538       0.80664272       0.47708443 
+Zr       2.14768257       2.52495865       2.73414501       0.41695397       2.30840031      -0.48927293 
+Zr       7.20505833       7.64394524       2.68046102      -1.59515356       1.06832279      -0.93555459 
+Zr       1.95961481       7.82614515       2.51891096       2.09949551      -1.13838026      -1.36591851 
+Zr       7.23463774       2.50322525       7.60805048       1.54347786       0.46544110       0.56016158 
+Zr       2.07242380       2.59066328       7.85184912       1.08074273      -0.68783416      -0.14548899 
+Zr       7.25016756       7.58058902       7.66721810      -1.78009733      -1.54573295       0.51183627 
+Zr       2.07859278       7.72535709       7.73178908       1.55653326      -1.11880066       0.36607567 
+O       6.05380234       1.21099853       3.68458235      -0.62299747       0.03333944      -0.84620950 
+O       0.83628982       1.43835973       3.68295720      -0.13602727      -1.14501756      -0.51536379 
+O       5.98438455       6.32688562       3.72005214      -1.17741346      -0.36907011      -0.21943735 
+O       0.72053488       6.65754455       3.51443094      -0.91072839      -1.43959242       1.51601426 
+O       6.07275371       1.16437969       8.80690512       0.04131009       1.27792834       0.28417372 
+O       0.74835784       1.32646946       8.96174746       0.55032020      -0.34408325      -1.25141066 
+O       5.86678012       6.14244124       8.81287639       2.21849558       2.54983076       0.77483439 
+O       1.05836327       6.24844488       8.85476655      -1.15057688       1.23007697      -0.89483948 
+O       5.92757337       1.46847851       6.18481676       2.87965127      -2.48958103       1.47390303 
+O       1.06477382       1.42500590       6.17510955      -0.12627292       0.72753390       0.28270831 
+O       5.92107923       6.44817566       6.33480107       0.14820197       0.39259332      -1.39732606 
+O       0.93457488       6.51476044       6.21259945      -0.08650076       0.96095285       0.76653501 
+O       5.74034725       1.47843182       1.10315780       0.93714472      -0.20768014       0.31011256 
+O       0.64004740       1.00569382       1.05274069       0.44277712       0.89603852       0.13999197 
+O       5.82857760       6.45457305       1.02732964       0.51826952       0.30743663       0.35272883 
+O       0.88049798       6.37539266       0.99468397      -2.03645293       0.65587263       0.75642349 
+O       8.48082678       1.38571605       4.00747555       0.35283594      -0.94061949       1.14807491 
+O       3.52517712       1.38349152       4.15041906      -1.07443732      -0.93800427      -0.75768344 
+O       8.45146348       6.39621516       4.08062004       0.93920288      -0.02200571       0.36945134 
+O       3.33917756       6.26547097       4.21452868      -0.90830339      -0.29537706      -2.08683085 
+O       8.53515002       0.96906558       9.32948183      -0.15939781       1.71932334       0.33098791 
+O       3.39727623       1.37328111       9.28156179       0.01094567      -0.00344807       0.55383801 
+O       8.57336155       6.29468485       9.29197683      -0.07314586      -0.39723790      -0.06918151 
+O       3.40974945       6.34646835       9.28071853      -0.36365114       0.69904611      -0.20230198 
+O       8.73406972       1.31883804       6.64659063      -1.61919546      -0.17123746       0.53930172 
+O       3.49679806       1.09267454       6.76938548      -0.59870363       0.11871968       0.06935945 
+O       8.59552455       6.26725637       6.52953871      -0.43939490       0.81023464       1.41095495 
+O       3.45253737       6.22758149       6.67028427      -1.05732457       1.59750835       0.45348600 
+O       8.40114382       1.21816793       1.49945093      -0.80992501       1.26780875      -0.21560102 
+O       3.17520975       1.35044998       1.44023698       0.22318630      -0.68658598       0.48787541 
+O       8.41762038       6.50034567       1.60506151       1.55713710      -2.25723919      -1.13476772 
+O       3.32973117       6.42867767       1.46168280      -0.22509199      -0.43604754       1.31525256 
+O       6.25048279       3.70208466       4.16242779      -1.94965417      -0.68529281       1.55846160 
+O       1.09552894       3.97644027       4.19192554      -1.84194382      -0.64769877      -0.81201704 
+O       5.98424710       8.88842632       4.26303827      -1.29901193      -1.18673245      -0.19040233 
+O       0.83751290       9.11657920       4.08263641      -0.83328877      -0.97390012      -0.40199400 
+O       5.87770847       3.90764672       9.47043633       0.31964922      -0.60911275      -0.63044245 
+O       0.70397243       3.79395146       9.20297275       0.12830072      -0.29939344       2.46293165 
+O       5.88763526       8.82858116       9.49027194       0.23984498       0.73798503      -0.30566831 
+O       0.78767776       8.84957929       9.18572375       0.79127087       0.07433583      -0.15779517 
+O       6.18156211       3.91477621       6.69730899      -2.01816372       0.50276908       0.48045305 
+O       0.91143946       3.99485179       6.85510319       0.34983339      -0.02370902      -1.60621397 
+O       6.11807392       9.10745486       6.93456914      -0.89028201       0.45799249      -0.59140385 
+O       0.88348230       9.07022693       6.66501803      -0.41258138      -0.79103475      -0.31450482 
+O       6.02276448       4.03355849       1.88287010       1.27446327      -1.26499552      -2.28480836 
+O       0.77960465       3.66273917       1.49269779       0.67100372       0.29091539       0.38162214 
+O       5.98031479       9.14601043       1.70344843      -0.79157017      -0.01138392       0.29304177 
+O       0.56757277       8.75784334       1.52005289       0.79952576       0.11114899      -0.19593306 
+O       8.59724935       3.84507212       3.66621068       1.06367246       0.58302088      -0.68308237 
+O       3.54527517       3.83618473       3.64513778      -0.26426433      -1.32217338       1.24016909 
+O       8.45061207       8.82786494       3.78368246       0.71996350       1.25428007       0.39536246 
+O       3.35730551       8.90245985       3.57318086       0.28933353       0.64727640      -0.11762957 
+O       8.27459458       3.84602014       8.84431824       1.03977994      -0.37630646      -0.48335167 
+O       3.28065144       4.05692360       8.90937850      -0.43904567      -2.40685647      -0.30276647 
+O       8.38769802       8.73375176       8.83284603       1.75132183       0.95395765       0.40455006 
+O       3.41898117       8.81661976       8.90014091      -1.11002809       0.95126204      -1.97416074 
+O       8.59353413       3.72492724       6.21574120      -1.12747526       1.34666383       0.59389615 
+O       3.40314010       3.54583229       6.52631231       0.26196074       1.80675112      -1.68684072 
+O       8.41946894       8.85781020       6.36298881       1.24732048       0.26390803      -0.69421796 
+O       3.27896929       8.77849841       6.07879569      -0.34711719      -0.51667381       1.71104962 
+O       8.50984958       3.90270424       0.93985369       0.16515204      -0.64147992       1.79658011 
+O       3.50282870       3.92168271       1.09055578      -1.41431049       0.75226135       0.57095826 
+O       8.37389483       8.86566377       1.09236107       0.01084289       0.46048783      -0.57135998 
+O       3.09528209       8.82986512       0.90952511       0.49387738       0.56890355       0.66415816 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290129.05956 pbc="T T T"
+Zr       1.51009771       0.04849300       1.03565057      -2.34698336      -1.22713162      -1.54169592 
+Zr       6.42948433       0.07738115       0.86871784       1.35645128      -1.03835006       0.79337512 
+Zr       1.40221108       5.22792615       0.79495432       0.22890730      -1.33206845       1.25910369 
+Zr       6.41758812       4.93890168       0.86848905      -0.36043716       2.53839682      -1.82031125 
+Zr       1.50517685       0.14148355       5.82739364      -1.34534680      -0.75191533       1.31995412 
+Zr       6.53036437       0.01262994       6.18905423       1.97460313       1.00964026      -1.11773324 
+Zr       1.52715057       4.99923181       5.93525201       0.35660941       0.74394823       0.65051016 
+Zr       6.42904936       5.09837511       5.96291618       0.48840937       0.96668974       0.96056173 
+Zr       1.45128465       2.52540302       3.34817433      -0.82963799       0.36370203       0.31007213 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290129.33152 pbc="T T T"
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+O       5.61241547       8.52643887       9.76878884      -0.12245973       0.52184334       0.23866423 
+O       0.55195000       8.86521982       9.98959167       0.70264443       1.44939940      -0.84904744 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290128.45332 pbc="T T T"
+Zr       0.95922466       0.11824261       0.42996698       0.90750186      -1.74618803       2.12512080 
+Zr       6.02437541       0.07831259       0.56256634       1.65922176      -0.69002257       0.57077763 
+Zr       0.73533014       5.20716332       0.28088905       1.33363437      -1.02673958      -1.00775677 
+Zr       5.94638076       5.26606171       0.57923448      -1.94556104      -0.42088820      -0.49505676 
+Zr       0.96357410       0.05010579       5.85909936       0.07393736      -1.53308695      -2.43859973 
+Zr       5.98044058       0.03545008       5.76317916       0.41938179      -0.83261908      -0.19351325 
+Zr       1.10933333       5.30247894       5.66074435      -1.81373236      -1.67637654       0.64210530 
+Zr       6.03426433       4.99563086       5.76391009      -0.81687191       0.47913942       0.93780513 
+Zr       1.03902993       2.40978591       3.21613630       0.05115737      -0.20352838      -0.30294977 
+Zr       5.93949443       2.53245559       3.21461633       0.55365103       0.07396316      -0.31568700 
+Zr       0.87351406       7.58986142       2.99037190       1.01349424       0.41812668       1.01989236 
+Zr       6.18656901       7.85671625       3.00774319      -0.91067855      -3.40370675       1.82583420 
+Zr       0.85484004       2.52342902       8.31633381      -0.83622480       2.27358773      -0.82626584 
+Zr       6.06113837       2.58136058       8.50572261      -2.62277068       1.09773721      -1.05983233 
+Zr       0.89713924       7.72815655       8.18846951       0.02706847      -1.38887585       0.71773038 
+Zr       5.99945308       7.64707617       8.30125847      -0.77406258      -1.64033725      -0.19520334 
+Zr       3.55136929      10.07956469       3.17888334      -1.77288508       0.37930828      -0.64606511 
+Zr       8.71256375       0.12982196       3.10286720      -0.22274938      -0.97780153      -0.58105641 
+Zr       3.48540436       4.83501808       3.12394752       0.32285323       1.76556481      -0.27856479 
+Zr       8.73296115       4.93495122       2.90768915      -0.72911942       1.54239371       2.08145628 
+Zr       3.52308507       0.02606985       8.42672460      -1.58700933      -1.20589852      -0.18252499 
+Zr       8.45322449      10.05903344       8.31757101       0.46943676       1.07236444       0.13889827 
+Zr       3.43714310       5.11023445       8.37619432       0.24340634      -0.40911233       0.38033435 
+Zr       8.45273869       5.02541272       8.33562342       1.62585835      -0.46734268      -1.46596701 
+Zr       3.39100457       2.53273525       0.49849396      -0.34025345       1.52929472       1.36073431 
+Zr       8.45711980       2.42079627       0.62878232       1.05760678       2.11846109      -0.85684849 
+Zr       3.34728452       7.65761185       0.67298978       0.75658448      -1.40503999      -1.41778059 
+Zr       8.56737808       7.65186897       0.51739513      -0.26744075       0.31866313      -0.94519242 
+Zr       3.42288471       2.48787370       5.82436782       1.28964035       1.55475344       0.59121165 
+Zr       8.35050368       2.47292433       5.68855218       2.59002112       0.40228152       2.71579879 
+Zr       3.56823464       7.50433532       5.65274730       0.89353742       2.78836202      -0.65162062 
+Zr       8.43937249       7.63932210       5.60664780       1.26951338      -2.57071412      -0.48448065 
+O       2.08496916       1.13816289       1.85886747       0.50862425      -0.87991468      -1.84214443 
+O       7.32106482       1.18543701       1.74876022      -1.70732952      -1.42390195      -0.78514446 
+O       1.98610320       6.22238024       1.45751852       2.06499417       0.79662289       1.77690979 
+O       7.23620023       6.21319780       1.61893277       1.45779131       1.20065095      -0.06769690 
+O       2.05440937       1.37840687       6.83343410      -0.20310695       0.61686767       0.67278588 
+O       6.99611271       1.26697821       6.92767095       1.40776755      -1.10338486      -0.74299107 
+O       2.44436184       6.38845582       6.77782296      -1.68920416      -0.24691824       1.06833484 
+O       7.34623268       6.30277346       6.74766930       0.40576784      -0.58709232       0.02452490 
+O       2.50350463       1.31718429       4.24682971      -0.74677482       0.88943416       1.30355419 
+O       7.48174139       1.53755767       4.19754080      -0.88468227      -2.19339766      -0.53106994 
+O       2.46330849       6.39287650       4.23879598      -0.88166895       0.06236069      -1.23955025 
+O       7.61675716       6.55274147       4.00250948      -0.73099828      -0.17986725      -0.05577372 
+O       2.29975344       1.32537484       9.53988603       0.35359547      -0.42274192      -0.61655249 
+O       7.37508176       1.36364787       9.36748195       1.06325801      -0.68728420       1.37941618 
+O       2.14083456       6.37466502       9.33842668       0.33142934       0.01659048      -0.93501746 
+O       7.36055071       6.44617025       9.43217703      -0.95927898       0.60611865       0.15999555 
+O       4.68786652       1.34109798       2.17152180      -0.09744353       0.08557522      -0.04503914 
+O       9.74950359       1.45370868       1.92634018       0.64994403       0.15266526       0.95975720 
+O       4.73106836       6.59152054       2.20389888      -0.95715966      -0.73067028      -0.44311374 
+O       9.77013143       6.53324414       1.73286614      -0.77992431      -0.65079466       0.69687085 
+O       4.59892316       1.14717897       7.34625160       0.75150315       1.41332597      -0.34782956 
+O       9.67675040       1.16518060       7.19856682       0.54991434       0.11157662      -0.09224471 
+O       4.89361097       6.20814533       7.29595188      -0.40729821       0.87321506       1.20489817 
+O       9.86523367       6.22274365       7.18008759       0.67822450       1.11950814      -1.41186752 
+O       5.01193822       1.49442590       4.82462599      -0.71057840      -0.94761474      -0.11304898 
+O       9.88098633       1.16640863       4.41141208       1.41408044       0.88836451       2.60383344 
+O       4.93165524       6.45970572       4.82957195       1.41863421      -0.79973283      -1.00729570 
+O      10.10989236       6.44123659       4.46896809      -0.15112474      -0.42786374       0.36608394 
+O       4.95404564       1.41990423      10.10920643      -1.38966773      -0.24618193      -1.68164333 
+O       9.81209326       1.16065385       9.94983607      -0.78235479       1.16848233      -2.35682629 
+O       4.63086594       6.40577147       9.91339028       0.67504963      -0.24083356      -0.11114021 
+O       9.78914441       6.31012293       9.44334861      -0.70915194       0.59402468       2.20418348 
+O       2.28409034       3.50787405       2.08143290       1.47437317       1.73448552      -0.33549199 
+O       7.51514113       3.43100607       2.36967873       0.25384572       1.22775535      -1.31497966 
+O       2.39454909       8.76448320       2.10493867      -0.87104059      -0.44372868      -0.04844593 
+O       7.40468055       8.88628915       1.90420513       0.36637846       0.08107934      -0.49980031 
+O       2.30876771       3.81545995       7.22314268       0.18620732      -0.06505181      -0.07934854 
+O       7.30672754       3.48842285       7.29929642       1.83677278       2.74569384       0.30586463 
+O       2.21461747       9.14478142       7.25336971      -0.24715020      -1.13968343       0.09777089 
+O       7.32356860       8.73124778       7.23470699       1.33146074       0.97034910      -0.79572807 
+O       2.40014129       3.89158854       4.64829629      -0.69103230      -0.50779676       0.16910973 
+O       7.47762809       3.95835257       4.81611372      -0.44510266       1.40700099      -1.00860316 
+O       2.27843333       8.99776563       4.60863674      -0.01125812      -0.50987967       1.25848443 
+O       7.40594513       8.93436450       4.56006595      -1.40727537       2.34448816       0.33154991 
+O       2.13735815       3.82254577       9.74168124      -1.65133143      -0.12185026       0.81436973 
+O       7.04569480       3.92873697       9.97548089       0.60115041      -0.87621413      -0.53433467 
+O       2.11619738       8.81062406       9.81733238      -0.05318116       1.03819192       0.34952806 
+O       7.33818531       9.10892764       9.80218675      -0.94838890      -1.20199805       0.31432551 
+O       4.90583922       3.92347721       1.81631103      -0.62376034      -0.39609631      -0.26400388 
+O       9.78751042       3.99686313       1.39865313      -0.54924270      -0.38215702       0.86666299 
+O       4.79057266       9.04124572       1.49180981      -0.09544432      -0.56365452       0.73404785 
+O       9.82929154       9.06423975       1.49384519       0.26562836      -0.61334553       0.73886859 
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+O       9.93121900       3.88143196       7.00616946      -0.00651096      -1.18014996      -1.34770655 
+O       4.94014468       8.86231085       6.78922527      -1.62830114      -1.03819847       0.00425912 
+O       9.89089159       8.74498143       6.59645785       0.60117070       1.04787012       1.25238853 
+O       4.82736632       3.80608252       4.32061740      -0.46984129       1.02424074       0.02131584 
+O       9.98595406       3.84213883       4.02821783       0.05490908      -0.12988521       0.81143697 
+O       4.87217667       8.97899860       4.21593724       0.88334183      -0.36962925      -0.04706563 
+O       9.88941837       8.84872966       4.04268933      -0.80774411       0.51056413       0.07841576 
+O       4.48892136       3.77503903       9.58254092       1.15378975       0.10558144      -0.87143842 
+O       9.57288047       3.54007728       9.43395591       0.25805586       0.92311636      -1.03861926 
+O       4.67768206       8.82088672       9.30007825       0.94418091       0.45990651       1.17389162 
+O       9.86460708       8.91826118       9.40690251      -0.38126825      -1.03119932      -1.40981273 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290129.14096 pbc="T T T"
+Zr       6.30246025       0.09274462       3.67362407      -0.06376408      -0.84850975       0.24702458 
+Zr       1.36891146       0.11500675       3.48131780      -0.60816729      -0.83972393       1.66398510 
+Zr       6.42539077       5.15023129       3.82991437       1.25635580      -0.68275551      -2.43559591 
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+Zr       1.29210131       0.00898995       8.90568156      -1.34121361       1.11560866       0.77187262 
+Zr       6.36940158       4.95388095       8.66501425       0.68815494       1.63317480       1.80612073 
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+Zr       1.30242050       2.69693325       5.90796539       1.08341711      -0.54782077       1.47550437 
+Zr       6.32878411       7.81731039       6.12589225       2.11594591      -1.57250778       1.37376909 
+Zr       1.01739322       7.70494252       6.24571265       2.56607079       1.38805723      -1.16692196 
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+Zr       1.42124887       2.72362491       0.91773503      -1.33301216       1.31559973       0.04215917 
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+Zr       9.01925365       5.17103191       6.38951599      -1.72135789      -0.69624924      -2.13822944 
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+Zr       3.80451106       0.04199023       1.20032263       0.72664257      -1.02723527      -1.24329404 
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+Zr       8.90259768       7.74427388       3.56557728       0.65985639      -0.50368139       0.80014894 
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+Zr       3.77448977       2.57137096       8.71952877       0.62433061       1.33668381       0.11446955 
+Zr       9.01981239       7.59123533       8.76063497      -2.48956142       2.60637503       2.31045916 
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+O       2.67892747       6.57119591       9.52321182      -0.81675073      -0.06452124       1.48103955 
+O       7.55948447       1.23293479       7.31155017      -0.30001930       0.35917271      -0.07370595 
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+O       2.56208784       6.40953180       6.84193912      -1.67919648       0.92303161       2.12223945 
+O       7.60276762       1.29143377       2.18187307      -0.05497194       1.56380845      -0.04116470 
+O       2.59943368       1.47216881       1.92545125      -0.01431296      -0.03352358       1.62434689 
+O       7.74495759       6.47669477       1.88344916       0.66790925       1.24069905       1.36960538 
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+O      10.13498593       1.41845780       5.14955132      -0.39072672      -0.39523094      -0.29610232 
+O       5.29248854       1.11319442       5.35820089      -0.83007144       0.07332501       0.39756119 
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+O       0.11623926       1.37804239       0.02125918      -0.33583297       0.29582837       0.49633342 
+O       5.17502971       1.18052226       0.19761822      -0.48568465      -0.16648608      -0.60223952 
+O       0.21464828       6.40399082      10.35316208      -1.10368548      -0.75094106      -1.28755331 
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+O      10.11047903       6.38217369       7.68489546       1.66066384      -0.98055094       0.18978747 
+O       5.09389014       6.40752719       7.64411146      -0.52733802       0.50574712       0.96089993 
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+O       4.96907583       1.36006515       2.82248669       0.98536917      -1.01675955      -1.48497183 
+O       0.15994478       6.45268322       2.64430504      -0.67506213       1.33670364      -0.96455417 
+O       5.26119192       6.41100604       2.63721780       0.32193501      -0.23250285      -0.66680512 
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+O       2.67339670       3.85497452       4.95388833      -0.56447339      -0.60241506       1.42453961 
+O       7.64967216       8.94192081       5.08495067      -0.53159264      -0.07298046       0.80884404 
+O       2.44319515       8.83470378       5.16022723      -0.22930631      -0.02246580       1.35634839 
+O       7.59978098       3.78187880      10.31426567       0.67855157      -0.16902306      -0.44937775 
+O       2.73723898       4.08998058      10.18962822      -0.98286753      -0.48369671       0.18601086 
+O       7.67464711       9.02602078       0.15435333      -0.04923870      -1.49671782      -0.50356500 
+O       2.40993128       9.14941877       0.09683332       0.83909098      -0.61372729       1.16776387 
+O       7.91864692       3.87418851       7.80284573      -0.56287416      -0.31426831      -1.09987236 
+O       2.81872308       4.01485003       7.58030500      -1.22358132      -0.65280126       0.54122547 
+O       7.53602372       8.81571638       7.86389070       0.04952848      -0.28572875      -0.17646451 
+O       2.65041327       9.10064684       8.01320569       0.98274563      -1.25739312      -1.95807907 
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+O       2.59913709       4.01317335       2.49961128       0.83585369      -1.45449935      -1.40491131 
+O       7.86902158       9.21133063       2.70261492       0.40952658      -1.59727219      -0.28782852 
+O       2.92165644       9.17787647       2.77045137      -0.16573838      -0.28136465      -0.59751397 
+O       0.05307166       3.85075046       4.53835813       1.10654687       0.69098274       0.54428277 
+O       5.37176990       3.68937016       4.76416139      -1.79478102      -0.33624516      -0.29888240 
+O      10.04587287       9.09718457       4.80245735       0.82439533      -0.92764550      -0.53796471 
+O       5.06838307       8.67774910       4.69814374       1.73077322       2.36090031      -0.37268900 
+O       0.15146959       4.05228015       9.76566212       0.04584856      -0.94742587       0.13946467 
+O       5.19698529       3.59918579       9.82765080      -0.04120439       0.75920952       0.49958894 
+O       0.02045060       8.92292803      10.03659613      -0.26618164      -0.18939670      -0.85714130 
+O       5.16727762       8.81285389       9.97554266      -0.84650654       0.54775338      -1.70246736 
+O       0.14257071       3.66600468       7.25685173       0.30272575       0.68090115      -0.34329649 
+O       5.24889269       3.97538162       7.37285845       0.74350529      -2.23626580      -2.03320983 
+O      10.02493157       8.91198851       7.44294865       1.07270374      -0.22578057      -1.30251882 
+O       5.09847103       8.93721632       7.10229927      -1.28911358       0.72922432       2.71819081 
+O       0.07838643       3.98858392       2.01193476       0.44245368      -0.80695466      -0.49931361 
+O       5.09652257       3.93303814       2.09082666       0.92516549      -1.73127947       0.82016885 
+O       0.17313299       8.93409180       2.19777193       0.22866175       0.17764879      -0.20544543 
+O       5.42067146       8.99075862       1.91032439      -1.37560802       1.50057545       2.58766476 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290128.70762 pbc="T T T"
+Zr       1.30858235       0.06945545       0.74569491      -0.71082455      -0.75629361      -1.45296898 
+Zr       6.01407394       0.06443306       0.53017125       3.67737364       0.69833054       0.68579088 
+Zr       1.29565220       4.89932813       0.61264300      -0.46292911       2.82072262      -1.28220169 
+Zr       6.32775882       5.08565836       0.70071035      -1.33368724      -1.47825965      -2.44139193 
+Zr       1.08532241      10.10503355       5.93747697      -1.95150895      -0.61714721       0.49628808 
+Zr       6.17692873      10.10895667       5.82376590       0.69251297       0.01988146       1.75453555 
+Zr       1.25230622       5.13615803       5.94815044      -1.60137037       0.04655425      -1.62451866 
+Zr       6.17380385       5.27766046       5.91260407       0.10402016      -1.35015680      -1.70039175 
+Zr       1.13497342       2.60747079       3.20170119       0.67776627      -0.40866292       0.13094326 
+Zr       6.32157741       2.55834058       3.33127898       1.07808818       0.24692125      -1.00383992 
+Zr       1.17451458       7.66422937       3.16357471      -0.22632597      -1.08356053       1.70246985 
+Zr       6.33152451       7.62374664       3.23841922       0.19492141       0.65793586       0.74681341 
+Zr       1.16361676       2.42670657       8.43340559      -0.58155368       0.31033915       1.13663467 
+Zr       6.26630243       2.58390343       8.32741939       1.12630946       0.86689125       0.14358971 
+Zr       1.25338463       7.69446441       8.41209992      -1.14921206      -0.05543863       2.35652406 
+Zr       6.27995632       7.64101669       8.50665023      -0.79455777      -0.12450032      -0.15337322 
+Zr       3.92930588       0.07257535       3.33316678      -2.18308939      -0.19295449       0.45234991 
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+Zr       3.62808226       5.03063967       3.33203187       1.92233091       2.46902951      -1.19185229 
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+Zr       8.75761485      10.06998028       8.49342457      -0.33144028      -1.08344828       0.55534015 
+Zr       3.77220592       5.01120683       8.45599689       0.19784266       0.58455224       0.09294381 
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+Zr       3.67990991       2.53045707       0.81252414       2.32749070       0.67710996      -2.56200036 
+Zr       8.68761664       2.62318098       0.66982467       0.25682245      -1.22831346      -0.85756180 
+Zr       3.78563286       7.53604501       0.87246121      -0.96039587       0.90275021      -1.08951939 
+Zr       8.77999328       7.53986910       0.62570332       1.17115974       0.16462794       0.33496968 
+Zr       3.68702418       2.55060008       5.86979638       0.05455660       0.18056554      -1.55577999 
+Zr       8.75513456       2.43945205       5.77199195      -1.08387751       1.58098853       0.84370769 
+Zr       3.59518421       7.70519488       5.83263794       1.08921242      -0.31080845      -0.68029067 
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+O       2.68617495       1.16810611       1.83438760      -2.45904887      -1.18568258      -0.41460462 
+O       7.28603672       1.43214801       1.58175983       1.21101975      -0.28896003      -0.16461127 
+O       2.33552297       6.23013754       1.85801325       1.04706420       0.24244500      -0.91660460 
+O       7.41507210       6.31157069       1.65276867       2.15667533       1.45493203       1.50201089 
+O       2.39977230       1.33249361       6.76633325      -0.41596224       0.39804193       1.63139872 
+O       7.49382826       1.20143429       6.79808845      -0.42253822       0.56945073       0.33143794 
+O       2.32600812       6.45948231       6.87312934      -0.03819003       0.47285487       0.60912130 
+O       7.46981702       6.44737695       7.01513907      -1.87589610      -1.61884573       0.10072935 
+O       2.63783414       1.63689169       4.22740077      -0.30061193      -0.39762290       0.15613678 
+O       7.69657594       1.41950028       4.26231128      -1.39673243       0.09607749      -1.27821269 
+O       2.48717363       6.49747589       4.37911447      -0.91764846       0.86412494       0.32322287 
+O       7.52239023       6.47576683       4.36589082      -0.60427086      -0.27706014       0.04770943 
+O       2.66728496       1.43176052       9.53639245       0.07433784      -0.87512706      -0.49909247 
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+O       4.98459557       1.39861682       2.29271142       0.01272342       1.09616244      -1.83161075 
+O      10.05879599       1.39714169       2.17025724      -0.02256027       0.04631251       0.16761807 
+O       4.96182884       6.57438491       2.34721887      -1.65224662      -0.77495807      -1.46241272 
+O       9.96495910       6.51598268       2.30214379      -1.24586876      -0.37334537      -0.08907163 
+O       4.98019101       1.28890501       7.24648400      -0.50284843       0.65754656      -0.47137841 
+O       9.92082460       1.02242292       7.44025034       2.68202138       2.45002036      -1.27912815 
+O       4.82651581       6.40422781       7.22328901       1.11222404      -0.52415678       1.83173334 
+O       9.97258869       6.33936230       7.33470264       1.83154949      -0.08086809       0.15981608 
+O       5.21069894       1.32388459       4.68001342      -1.50293240       0.26901636       0.64800932 
+O       9.87792331       1.13044540       4.71851492       4.02739340      -0.15464887       1.36150974 
+O       4.83204649       6.41198275       4.80129112       1.06046553      -0.38376208       0.46487730 
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+O       5.14539155       1.38024433       9.72346859      -0.92729956       0.22969262       1.02342316 
+O       0.17487779       1.37468693      10.02968185      -0.61100175       0.54843384      -0.02387303 
+O       5.29739464       6.58471995      10.03666677      -1.26728425      -0.47366637       0.29627850 
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+O       7.58426235       3.84348441       2.15835915      -0.04178537      -0.73790941      -0.54426375 
+O       2.71997913       8.60215249       2.37524004       0.66716476       1.47832640      -0.18787905 
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+O       2.47628881       9.19697834       4.85562496       1.41551519      -0.71366621      -0.63723152 
+O       7.66304818       9.15899074       4.91636220       0.11781748      -1.39648521      -1.22228020 
+O       2.54405174       3.81835372       9.86620387       0.03258040      -0.07098960      -0.34705227 
+O       7.46910656       3.79598561       9.95013981       0.77996026       0.48405737       0.18282218 
+O       2.54131290       8.93689168      10.15405301      -0.02285749      -0.19773876      -0.39651907 
+O       7.69300517       9.00662820      10.01776485      -2.27096594       0.31128640      -0.17414170 
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+O       5.06580287       8.95485468       7.13272731      -1.12338340      -0.37531419      -1.38154005 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290128.53036 pbc="T T T"
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+Zr       5.25871532       0.15432159       0.04114321      -0.88395721      -0.89221291       0.50018381 
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+O       8.95269482       6.30171019       9.41992319       0.88752143       0.32134444       2.15143839 
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+O       1.50979843       8.87493613       1.61199608       1.05928053      -0.47008795      -0.57432979 
+O       6.75462857       8.86355056       1.93844928       0.25773047      -0.56322301      -0.42463269 
+O       1.64494245       3.90494913       6.78974639       0.32230952      -0.97423440       0.37429895 
+O       6.84309762       3.75534044       6.89669154      -0.86107926      -0.25492328      -0.75501503 
+O       1.31712927       8.88736085       6.73647822       0.00563673       0.08067088       0.81851651 
+O       6.07158146       9.02265067       7.11769203       1.35398227      -0.14862551       0.58304931 
+O       1.55276990       3.60426921       4.24787956       0.48606866       0.40661445      -0.58221660 
+O       6.59063269       3.81683363       4.21944279       1.34568549      -1.79126719      -0.76299604 
+O       1.64785719       8.85812656       4.17031858      -0.80205515      -0.99404869       0.46994463 
+O       6.59749869       8.73633786       4.49555868       1.25495775      -0.28212478       0.14765118 
+O       1.50940343       3.94558003       9.43723315      -1.00191404       0.49306072      -0.00901746 
+O       6.48445283       4.00325682       9.46502080      -0.03289392      -0.42372773      -0.73439066 
+O       1.85765441       8.92395901       9.28590797      -3.36353623       0.57698837       0.54242250 
+O       6.89358634       9.22285326       9.71352560      -1.38910775      -1.61083369       0.99907003 
+O       3.96049611       3.66347282       1.15825396       0.69578992       0.97761798       0.58122494 
+O       9.16923825       3.87308348       1.31909012      -1.12474170       0.33146058      -1.75367548 
+O       4.29847116       8.61889481       1.02649352       0.04240522       0.10141005       0.05026329 
+O       9.26617917       8.96026742       1.27942649      -1.02332796      -0.15286585       0.28691720 
+O       4.27901502       3.78379011       6.31119308       0.34014582      -0.46251540       1.52138472 
+O       9.32875969       3.70290652       6.36036616      -0.51451056      -0.03638759      -1.59292725 
+O       3.78995673       9.00450858       6.00717483      -1.20406617      -0.17393793       2.52931224 
+O       8.79957365       8.85347847       6.55069258       1.04860431       0.27092767       0.36891901 
+O       4.14833788       3.73216047       3.97224954      -0.64361884      -0.10114686      -3.04941574 
+O       9.13947019       3.72533283       3.84174590      -0.17696305      -0.03309558      -0.88895038 
+O       4.29766887       8.87355713       3.62161954      -1.47547137       0.69752885      -0.43230988 
+O       9.21482807       8.66323854       3.84155006      -0.84591522       1.72239367       0.94966012 
+O       3.86795671       3.91037722       8.90414572       1.88630168      -1.07346150       0.28531619 
+O       9.06526409       3.70765997       8.82682424      -1.15387024       1.06461254       1.80247261 
+O       4.14066839       8.91347705       8.87612970       1.00066365       0.23455844      -0.47498366 
+O       9.17372209       9.01913602       9.17895759       0.49470288      -0.92509357      -0.45969341 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290128.11487 pbc="T T T"
+Zr       0.12071742       0.14504051       0.10916912      -1.33084594      -0.78392522      -0.25852359 
+Zr       5.16804818       0.27156586       0.04639577       1.00639744      -2.72293890      -1.82964489 
+Zr       0.24449409       5.01585142      10.29381467      -1.47209784       1.81119624       1.73464190 
+Zr       5.13806236       5.08089271       0.11356234       0.54603205       2.04678071      -1.18611431 
+Zr       0.01053984      10.15057634       5.45721926       1.58004408      -1.07739042      -1.76973442 
+Zr       5.26041539      10.07729441       5.50358927       0.29902484       0.12324754       0.61039692 
+Zr       0.18331493       4.86300098       5.17058865      -0.45424062       2.39957466       1.33801501 
+Zr       5.47179474       4.98659950       5.03842359      -0.27434043       0.39847501       2.22045677 
+Zr       0.16101305       2.43078378       2.73533089       0.26577233       0.97629572       1.35903476 
+Zr       5.17913325       2.33552009       2.65940824       1.84498956       0.46428183       0.64738429 
+Zr       0.34015841       7.53272040       2.75120928      -0.75059330       1.26884191       0.86214469 
+Zr       5.24836024       7.55936738       2.65008576       0.11159667       0.12556423       0.56864632 
+Zr       0.19486222       2.46194169       7.74594339       0.53469229       1.25143575      -0.26844936 
+Zr       5.27674753       2.71752045       7.93526836       0.50071429      -1.55636574      -1.87033639 
+Zr       0.08765340       7.53984403       7.86519113      -1.07352146       0.63185985      -2.43589192 
+Zr       5.05468316       7.54682818       7.91826557       1.55978064       0.66060119      -0.12914584 
+Zr       2.73667309       0.09514102       2.82395463      -1.26108819      -1.85294666       2.18213672 
+Zr       7.82062010       0.05857890       2.78554686       2.46531884       0.12838587       0.22505596 
+Zr       2.67982624       4.97639225       2.56859562      -0.61095907       0.51598427       0.81728290 
+Zr       7.72155591       5.06666348       2.44635200       1.60367950      -0.42074010       0.38399329 
+Zr       2.63256051      10.11862302       7.80865926       0.06176857       1.02330759      -0.14012614 
+Zr       7.79017000       0.04675017       8.04515605      -1.44039113      -1.56493338      -0.77024757 
+Zr       2.54131900       5.29221051       7.92987401       1.87542378      -0.41145910      -2.43061131 
+Zr       7.72755522       5.18270484       8.02773285      -0.53825898       0.96153622      -2.61623399 
+Zr       2.60164881       2.48972341       0.17601226      -1.42026212      -0.48332106      -1.66286662 
+Zr       7.66736716       2.61456392       0.03458769       0.39285441      -1.53440783       1.04531939 
+Zr       2.72840943       7.98313569       0.09475564       0.46805756      -3.45646901       2.33681573 
+Zr       7.96158725       7.68900668       0.21927611      -0.41147771       1.33171140      -0.64595364 
+Zr       2.93914454       2.52322709       5.34377459      -3.42884425      -0.62614621      -0.09329360 
+Zr       7.68608332       2.39129431       5.32087644      -0.01955283       1.32157474       1.32050964 
+Zr       2.83105891       7.50735035       5.07477982      -0.32605719       0.20010644       2.47236622 
+Zr       7.92981367       7.37095266       5.27091933      -0.09283364       0.95068548       1.26405151 
+O       1.35823275       1.18172052       1.32335146       0.19539264       0.60359765       0.18243502 
+O       6.45532278       1.17424815       1.25407979       0.10718914       1.64331834       0.40433634 
+O       1.78303676       6.23015375       1.17921839      -2.20797388       0.30821793      -1.34231942 
+O       6.55404006       6.48801674       1.03030155      -0.66100654      -1.49081542       1.47733393 
+O       1.44547647       1.30909272       6.48541315      -0.87400231      -0.54530463      -0.85536365 
+O       6.35999171       1.45996929       6.55127334       0.72646854      -1.71680204      -2.22251151 
+O       1.31169828       6.35907818       6.44096172       1.14973122      -0.44212946      -0.70672910 
+O       6.39529356       6.39353919       6.47930665       0.96216931      -0.49590980      -1.21820244 
+O       1.46804484       1.31526601       3.89215171      -0.07621231      -0.62948879      -0.92546736 
+O       6.51533570       1.16925125       3.85765358      -0.78078666       0.37019207       0.40208992 
+O       1.70359095       6.33441997       3.80311458      -0.14770248      -1.24569029      -0.92959504 
+O       6.75021007       6.19308157       3.74608229      -1.16243376       1.54600639       0.13849566 
+O       1.31096526       1.25140197       9.10370017       1.53140248      -0.15897416      -0.03397933 
+O       6.57657885       1.36884275       8.94465751      -1.75389102       1.69869143       1.17697761 
+O       1.41348019       6.59258554       8.90035739       0.33692651      -1.56658481       2.43005019 
+O       6.55292960       6.51164205       8.97702847      -0.26187751      -0.15272080       0.45979693 
+O       3.79485519       1.12015426       1.49015322       1.56332986       2.64675341      -0.38234510 
+O       8.99299881       1.40871518       1.62344038      -0.23733792      -0.49001112      -0.82352066 
+O       4.03860380       6.20946752       1.69936243       2.13962242       0.42307860      -0.79426501 
+O       9.25992101       6.30640109       1.67243201      -0.84053005       0.23006592      -1.54892307 
+O       3.84370096       1.37268058       6.82633521       0.74277370      -0.14407273      -0.01956977 
+O       8.93531807       1.21321362       6.74000222       0.26341059      -0.25241842       0.49831785 
+O       3.89703676       6.57544506       6.72427281      -2.08867802      -2.56108367      -0.07819508 
+O       9.11886281       6.08553871       6.65415730      -1.64313186       1.30206919       0.84566084 
+O       4.05470261       1.27458686       4.10556774       0.45520095      -1.11681485       0.01603654 
+O       9.05044612       1.39688352       4.14294240       0.53556745      -0.16681565       0.60923625 
+O       4.27941045       6.34979940       4.17293854      -0.45341538       0.08011186      -0.39476672 
+O       9.21076211       6.43289866       4.17480021       1.73190257      -0.07127141      -0.30513474 
+O       4.02742924       1.55417056       9.29596165      -0.75721004      -0.07090869       1.18484894 
+O       8.98198242       1.38411520       9.35084866       0.76570556      -0.47351983       0.39285415 
+O       3.91908626       6.61809876       9.39803190      -0.12295433      -1.80989846       1.27578122 
+O       9.07983500       6.38750553       9.17217992       0.09929856      -0.49101681       2.40816965 
+O       1.23366678       3.82660843       1.50048910       0.21805277      -0.98593478       0.37013361 
+O       6.33071160       3.90138532       1.41509530      -0.50408051      -0.95593495       1.09214058 
+O       1.81875120       8.75845520       1.86782415      -0.25118496      -0.21656686      -0.96460455 
+O       6.92262853       8.64548903       2.18007101      -1.32711738      -1.52271361      -0.94011280 
+O       1.82550402       3.68098058       6.87258882      -1.92175484       0.37126657       0.20814781 
+O       6.66072131       3.75153784       6.82358949       0.23843660       1.36470960      -0.67017807 
+O       1.34625750       8.97635676       6.97843633      -0.52020136      -0.08642759      -0.54619086 
+O       6.18978482       9.09583436       7.45756473       0.93100635       1.56313409      -1.11127225 
+O       1.58043603       3.78050144       4.22024703       0.82570459      -0.40829745      -1.33634047 
+O       6.62669168       3.65313611       4.05921245       0.23237989      -0.43885568      -0.37699809 
+O       1.34357098       8.77182395       4.37929745       0.45047512       0.89528364       0.24542456 
+O       6.50842709       8.74297813       4.85956688      -0.27755438       0.33862280      -1.10005558 
+O       1.44398605       3.89665552       9.26926524       1.79838101      -0.53640540       0.49382821 
+O       6.57685539       3.88250583       9.38944288      -0.56261476       0.42935385      -0.70752720 
+O       1.35909413       8.95654066       9.48514683      -1.93628151       1.63947317       0.23579652 
+O       6.78745278       9.23687923       9.85889538      -0.56124651      -0.39626611       1.45328966 
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+O       8.77425472       4.01587674       0.93544954       1.41642390      -0.32658745      -1.17818002 
+O       4.33639512       8.91362577       1.18642450       0.24912992      -1.14125545       1.06265040 
+O       9.36923326       8.83596103       1.37569126       0.23463678       0.73969160      -1.78273270 
+O       4.05117028       3.86552601       6.02414466       2.82630025       1.54302915       1.38345699 
+O       9.24135922       3.62259928       6.27457004       0.08273931      -1.00678950      -1.96683706 
+O       3.98449423       8.88826900       6.43679143      -1.66896443       0.84964660       0.49775389 
+O       8.97719653       8.87000487       6.40549828      -0.98914989      -1.42532667       0.82587901 
+O       4.20432069       3.74837458       3.52285726      -1.09541002       0.92563980       0.18761654 
+O       9.17997382       4.07272219       3.65147974       0.39481450      -1.68263402      -1.04486986 
+O       4.02042604       8.80480042       3.93072115       0.03899201       1.02899103      -1.75190102 
+O       9.05686367       9.02538761       3.87177305      -0.02879649      -0.34863224      -0.06262166 
+O       4.16910552       4.08829669       8.76383245      -1.26712061       1.82584793       0.57248102 
+O       9.24018786       3.97435876       8.58195501      -0.28905042      -0.10339013       2.74305885 
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+O       8.93681484       8.81477300       8.94316901       1.85685426       0.39479656       0.63979317 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290128.55564 pbc="T T T"
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+Zr       5.92064149      10.08469918       0.52817980      -0.37738287       1.30672127      -0.69580839 
+Zr       0.79875598       5.04701961       0.57714496      -0.43207674       1.55275395      -0.09749742 
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+Zr       6.04961088      10.03467295       5.53370615      -2.02053356       1.65711360      -0.14007821 
+Zr       0.92607067       4.94499236       5.67806000       0.62520889       0.28085461      -1.72079217 
+Zr       5.87720993       5.00182706       5.67934958       0.41530435      -0.16893580      -0.73704241 
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+Zr       0.86319325       2.57467487       8.45081100      -0.22141297       0.95066186       0.49593827 
+Zr       5.90638425       2.52957110       8.37013678      -1.42143656      -1.28886336      -0.53803540 
+Zr       0.84471378       7.78088085       8.18942662      -0.29761835       0.29148161       1.87530057 
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+Zr       3.45926737       0.11471373       2.97714554      -0.69047137      -1.70541455       0.14160528 
+Zr       8.28473512      10.03030142       3.09730033       3.00640194       0.61176397      -0.45824260 
+Zr       3.49110904       5.19103455       3.03361993      -1.67901402      -1.18244191       0.34290245 
+Zr       8.44215766       4.95200628       3.15270413       0.85090263       1.24383825       0.76436019 
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+Zr       8.44237720       0.09972941       8.10699900       0.50360250      -0.07503764       1.42354206 
+Zr       3.19449018       5.19060908       8.22587049       0.69573072      -1.26804286       1.29948542 
+Zr       8.34671593       5.19896385       7.99117326       1.69859854       0.73550570       3.02018501 
+Zr       3.46167194       2.59214237       0.61296952      -1.74129738      -1.22383250      -1.91444442 
+Zr       8.37815361       2.64135113       0.49558460       1.85082002      -1.04192015       0.12207600 
+Zr       3.33302828       7.75675158       0.37785118      -1.48531336       0.19247962       1.16532838 
+Zr       8.35664580       7.66989560       0.53942968      -0.03731958       0.29870570      -1.09583550 
+Zr       3.54044920       2.47633050       5.65049822      -1.34620562       0.87879525      -1.21513169 
+Zr       8.46054661       2.41097822       5.66168432       1.37398925       2.25544922       0.23743883 
+Zr       3.31963419       7.59269838       5.63242612       0.54764842       1.48661836      -0.54828929 
+Zr       8.69528110       7.75303312       5.68820768      -1.46202896      -2.04113478      -0.75708313 
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+O       7.12470685       1.43653810       1.41423547       1.54475891      -0.55292426       0.32679270 
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+O       2.15097649       1.43256984       6.65921164      -0.29100500      -1.99239922       1.10647582 
+O       7.18438427       1.22819232       6.67724213      -0.21107445      -0.14255284       0.35256602 
+O       2.24226381       6.21100634       6.67922356      -2.49331026       0.37995101       0.13871123 
+O       7.17549077       6.24640028       6.70572264      -0.32257378       1.43878881      -1.53885415 
+O       2.19150925       1.27995769       4.11820088      -1.06087630       0.26841662      -0.49242823 
+O       7.04480679       1.10094264       3.93368182       0.39234452       0.91439088       1.61553578 
+O       2.15453219       6.37856994       4.21886224      -0.80613298      -0.20973502      -0.19378084 
+O       6.97943970       6.15832603       4.17749015       0.82693534      -0.52924681      -0.45910947 
+O       1.98214052       1.29159743       9.46986990       0.76784188      -0.39435118      -1.67684396 
+O       7.12674481       1.09102425       9.23862095      -1.11289880       1.81288554      -0.85823791 
+O       1.93299788       6.38616026       9.35246660      -1.58885406       0.32599848      -0.87335182 
+O       6.98722788       6.17187801       9.15129911      -1.75261539       0.21218176       1.13223753 
+O       4.87131954       1.30916547       1.98348666      -2.51049669      -0.00292131      -0.01717523 
+O       9.81769078       1.06373315       2.20257040      -0.56343833       0.68356013      -0.60915277 
+O       4.53975131       6.52251682       1.96876491      -0.14442958      -0.99097506       0.18112379 
+O       9.82116878       6.20704222       2.22580986      -1.53930800      -0.48850104      -1.63181128 
+O       4.62285025       1.37933780       7.02702504       0.79606607       0.17035241       2.45878408 
+O       9.94906649       1.41093898       7.25741343      -2.66988636      -0.54570995      -0.66712543 
+O       4.46698345       6.48870072       7.21243322       1.44442365       0.35510483      -0.68456423 
+O       9.62020378       6.54010868       7.23455353       1.42103962       0.84921406      -0.42377608 
+O       4.71400881       1.30747157       4.60477316       0.35830035      -1.56342684      -0.81845624 
+O       9.45447002       0.96264064       4.87562265      -0.56989846       0.65979277      -1.75342732 
+O       4.51434263       6.29143989       4.62563276       1.31976595      -0.44601711       0.01938020 
+O       9.64683996       6.24487607       4.53872101       0.37366723      -0.18321399       2.67392209 
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+O       9.48935097       1.18872587       9.72525893       0.01735192       1.80183519       1.70314502 
+O       4.24060731       6.21952777       9.77651731       2.24159482      -0.30418208       0.72200353 
+O       9.41907065       6.46971590       9.94186340       1.61731119      -1.50584259      -0.81500899 
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+O       2.15514868       8.86057097       2.03692914       0.07356813       0.73642500      -0.12298140 
+O       7.05284837       8.96067319       2.14228798      -0.41957556      -0.82342386      -1.63590889 
+O       1.96435577       3.80415570       7.26753949      -0.46182622       1.01159022      -0.15676603 
+O       7.01015653       3.93611476       7.34660305      -1.02361853      -2.31589770      -1.13855463 
+O       2.08417968       8.97174556       7.02833292       1.17186600      -0.43402105       1.04195691 
+O       7.23605451       8.75537553       7.14595666       0.59679402       0.88852976      -0.79405359 
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+O       7.22985192       3.64741783       4.58504845      -0.25043703       0.20379166       0.62283943 
+O       2.17021743       8.91503115       4.47851178      -0.93359493      -0.36915269       0.62557986 
+O       7.24776818       8.81182685       4.58145469      -0.03315762      -1.08988711       0.30009716 
+O       2.12648534       3.84448505       9.96803898      -1.02661068       0.18030365      -0.89866004 
+O       6.88955594       3.51943033       9.92215252      -0.19325332       0.89548248      -0.81262297 
+O       1.84595248       8.94033382       9.75097496       1.19976668      -0.29025077      -0.24830993 
+O       7.13169543       8.97922596       9.82594812       0.84180822      -2.12947010      -0.14654424 
+O       4.54165711       3.86019883       1.63860753       0.64076124       0.97754764       0.00479158 
+O       9.66420746       3.76946090       1.85657035      -1.69395352      -1.04398995      -2.26623771 
+O       4.60928637       9.00330973       1.47162844      -0.69105938      -0.40532084      -0.90718151 
+O       9.79153756       8.74228401       1.50610736      -1.05347535       0.04425814      -0.14102491 
+O       4.43058515       4.01432060       6.66673344       0.48350378      -0.16642799       0.26285076 
+O       9.59499828       4.07896331       6.63787066      -1.40606199      -1.80733919       0.72560619 
+O       4.69212536       9.04290094       6.53253411      -0.87154407      -1.63273363       1.04465787 
+O       9.88344113       9.02756542       6.64223573      -1.51773740      -0.77105329       0.34304764 
+O       4.76756244       3.68767562       4.15175974      -1.48191050       2.64536722       0.28567323 
+O       9.70957613       3.62001377       4.16865901      -0.13705609       0.07251440       0.82151942 
+O       4.67567227       8.85885071       3.98510646       0.17568200       0.27836124       0.82082048 
+O       9.54121164       8.71981463       4.05745221       2.00201884      -0.22425695       0.39264973 
+O       4.36192748       3.67234262       9.31250962       2.41777418      -0.18352895      -0.21768987 
+O       9.65305067       3.81692726       9.58383037      -0.24643579      -0.20026442      -1.22050758 
+O       4.59295132       8.88282940       9.15808685      -0.81266303      -0.47166182       0.11509320 
+O       9.60263383       8.97305958       9.10356054       0.67354448      -1.28347816       0.76919650 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290129.56622 pbc="T T T"
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+Zr       8.75461532       0.23986956       2.35916574       2.01870771      -2.22826497      -1.57075142 
+Zr       3.59558464       5.06760068       2.21157712       1.26206108      -1.50391371      -1.25542384 
+Zr       8.80654997       5.04652622       2.14178191       1.34334936       0.98171252      -1.21939945 
+Zr       3.78822544       0.03915979       7.28842479       0.61810066      -1.61091752      -0.01555129 
+Zr       8.88059329       0.14451424       7.33480110       1.02809124      -1.83658944       1.19243664 
+Zr       3.81096119       5.03265473       7.36439448       1.60499235       0.15622420      -0.68050133 
+Zr       9.03478249       5.34204560       7.52897767      -1.29019775      -1.88612713      -0.97865769 
+Zr       3.78870131       2.63629218       4.89877330       2.09102383      -1.47179394      -1.21444340 
+Zr       8.98106265       2.74003230       4.71550880       0.16341981      -0.71509567       1.17242602 
+Zr       3.83373225       7.73443973       4.55882583      -0.39016981      -0.64389950       1.32559750 
+Zr       8.92966444       7.61386071       4.71389552      -1.03626696      -0.50356602       1.01349081 
+Zr       4.03966567       2.39415791       9.99469338      -0.59529137       1.16431174       0.02343114 
+Zr       8.97601650       2.53356560      10.02996092       0.81853409       2.33072592       0.14525483 
+Zr       3.81610694       7.74370452       9.93115844       1.12977265       0.97625999       0.27401706 
+Zr       9.08326693       7.70783482      10.04701696      -2.75502915       0.55598836       0.32986777 
+Zr       6.51490264      10.07302136       4.62470293      -2.48947512       0.63591902       2.70254637 
+Zr       1.22035636       0.17197738       4.72891738       1.01556874      -1.36199532       1.42102743 
+Zr       6.27291142       4.90331958       4.78687083      -0.04209846       1.03034759       0.69607019 
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+Zr       6.46221896       0.00389373       9.80043023      -1.40921490      -2.00949583      -1.25469722 
+Zr       1.18312477       0.14705519       9.91915420       1.98251388      -1.94977111       1.18175390 
+Zr       6.47064505       5.13074820       9.72398919      -1.05340605      -0.23239186       2.04518785 
+Zr       1.42975102       5.21631536       9.93508852      -0.87209091      -1.75221900       1.26885887 
+Zr       6.47844348       2.61301814       2.10425755      -2.86371203       0.63775397      -0.14076825 
+Zr       1.35708915       2.64279828       2.20248435       0.93688047      -0.48440037      -0.04183603 
+Zr       6.32933338       7.67564589       2.09128755      -0.29401162      -1.08023320      -1.61683689 
+Zr       1.03866311       7.62440960       2.22923542       1.36071096       0.70659974       0.37837701 
+Zr       6.38244782       2.52391000       7.38660012      -0.13920608      -0.49007328      -0.60553305 
+Zr       1.18849983       2.53654545       7.46239260       1.35101758       1.60807906      -1.11528678 
+Zr       6.40920476       7.64438779       7.24358007       0.32281984       1.86428210      -0.35878158 
+Zr       1.32517355       7.60766850       7.26319090      -0.19317952       1.76739518      -0.48728370 
+O       5.47588507       0.95514468       2.95411378      -0.19760909       0.89111741       0.10066986 
+O       0.11467323       1.26563500       3.31719980      -0.04692102       0.96665000      -0.20324370 
+O       4.80524368       6.47989603       2.79255785       0.40238865       1.07486833       1.19439045 
+O       9.86605472       6.44987785       3.25504904       0.38361217      -0.02541885       0.14627246 
+O       5.12811887       1.12061497       8.39317715      -0.32616870       0.80689520      -0.31793493 
+O       0.05143947       1.38600653       8.59095552      -0.76563909      -0.22841438      -0.43857387 
+O       5.33678363       6.23747686       7.96343181      -1.58047918      -2.30972598       1.63812524 
+O       0.08072795       6.56090662       8.61645980       0.60946555      -0.55880063      -0.42513749 
+O       5.13480477       1.19929110       5.72315827      -1.46559941       0.58873576      -0.40609948 
+O      10.05744213       1.41289984       5.93576373       0.19216923       0.37565631      -0.57069188 
+O       4.66875134       6.07329860       5.54459516       0.67958146       0.26284434      -1.05948752 
+O       0.10803293       6.43901543       5.91203516      -2.51440607       0.93265192      -0.43894130 
+O       5.40363445       1.31303617       0.50521533      -0.10466494       1.18154019       0.84931416 
+O       0.23868577       1.40097512       0.79019862      -0.51655297       0.13351431      -0.07995599 
+O       5.23530453       6.50339464       0.32903309      -0.21599897       0.06262347      -0.28772443 
+O       0.10229309       6.46211245       0.71314812      -0.00325161      -0.85181274      -0.29868274 
+O       7.73738673       1.25684492       3.74991355       1.05276220       1.39163093       0.11609737 
+O       2.69243624       1.47622607       3.67410593      -1.09833681      -2.58323664      -0.02495178 
+O       7.16641121       6.52272210       3.79060221       1.02652196      -0.12896984      -0.62482888 
+O       2.29970942       6.38072047       3.85344526       1.25768631       1.00566385      -1.55447008 
+O       7.75149088       1.40447374       8.93269625      -1.12874719      -1.38004835      -0.68853025 
+O       2.57120107       1.13473264       8.93823227       0.92849121       1.79911860      -0.45864782 
+O       7.65775627       6.37888564       8.80756219       2.34247240       1.27526605      -0.14013864 
+O       2.80858242       6.21604803       9.06911282       0.53427313       1.11484750      -1.37347770 
+O       7.49148627       1.01112965       6.40481134      -0.87899485       0.86293867      -0.77474469 
+O       2.34909293       1.14446105       6.29369180       0.42657079       0.40489289       0.28760022 
+O       7.55832906       6.20355895       6.27319361       0.75535094      -0.75591428      -0.11022214 
+O       2.35263424       6.07297635       6.53767563      -0.19284496       0.70048332      -0.27906559 
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+O       2.91318306       1.41298644       1.20283996      -1.77584821       2.03915546      -0.97136122 
+O       7.72063563       6.31954552       1.04545539      -0.44865408       2.13318181       0.66545499 
+O       2.47721299       6.36202908       1.14105606      -0.37627094       1.03115963       0.38479583 
+O       5.13925556       3.64013460       3.55203005      -0.13747658       0.38171412       1.07895221 
+O       0.18462002       3.83020091       3.73469691      -1.18781238      -0.30880966       0.52255123 
+O       5.19332570       8.84120451       3.62207747      -0.78944710      -0.62096761      -0.53208800 
+O      10.13296819       8.96475634       3.79813757      -0.23993270      -0.34052690      -0.58916491 
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+O       5.03400054       8.95012501       6.19085198       0.32643511      -1.49639423      -0.64831205 
+O       0.01059078       9.07894357       6.36886917       0.42642330      -0.72288706      -0.40030104 
+O       5.18458206       3.75898107       1.01308411      -0.81303896       0.46144301       0.68509336 
+O       0.05476949       3.82762159       1.30994656      -0.53107358       0.70317025      -0.99993062 
+O       5.12779610       9.03422198       0.83476570      -0.36346200      -0.90095076       1.75283494 
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+O       7.57776715       8.96927672       3.21209905       1.36394210      -0.05521039      -0.91682067 
+O       2.49540479       8.76365971       3.24649978       1.02529905       2.00117351      -1.05486713 
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+O       7.43893660       3.46875244       5.74039571       0.88522896       0.51475974      -0.77321442 
+O       2.60763468       3.68105461       5.94792928      -1.37809819       1.23503861       0.25945392 
+O       7.66616956       8.69594209       5.78274583      -0.75140379       0.88596527      -0.57932657 
+O       2.40054098       8.68390057       5.80140605       0.67953722       0.55458918      -1.11071635 
+O       7.75673216       4.01111100       0.68182685      -0.47129647      -1.69839669      -1.20859003 
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+O       2.62546548       9.07973894       0.57651791      -1.07297135      -0.35402455       0.16451251 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290130.1094 pbc="T T T"
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+Zr       7.27673349      10.11744005       1.26332804       0.18102409      -0.36063420      -0.74818425 
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+Zr       9.74659690       0.08913276       8.91109452       1.16610906      -0.49692100       2.91081899 
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+Zr       9.77919832       2.60726503       1.33611073       1.07980741      -1.16181535      -0.96390719 
+Zr       4.86871553       7.59801874       1.33547163      -0.25635181       0.44755539      -1.48000023 
+Zr       9.92012024       7.69481433       1.24324684      -0.25196371      -0.55558842      -1.90674849 
+Zr       4.73891811       2.71087269       6.46748889      -0.38731439      -1.60530352      -0.43182464 
+Zr       9.78981700       2.56371315       6.47642797       0.28572460       0.90746785      -1.97918459 
+Zr       4.63829346       7.61147743       6.34854474       0.37583613      -0.01336017       1.07373104 
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+O       8.49417844       1.35006617       2.23697398      -0.14234489      -0.21338684       0.94055152 
+O       3.53523093       6.28260017       2.26838590       0.53167559       0.90295572      -1.43127029 
+O       8.72263060       6.40355438       2.08114828      -0.76396862      -1.61301071       1.93888526 
+O       3.49857036       1.45318661       7.42858564      -0.12881532      -0.87186914       0.24591102 
+O       8.62661520       1.33452768       7.62499978      -0.35611299       0.31686745      -1.48782362 
+O       3.59016504       6.20502410       7.31161662      -0.10090628       0.96234188      -0.99061974 
+O       8.72587784       6.44483416       7.40191061      -0.73236460       0.25782411       0.39952962 
+O       3.59142559       1.28894681       4.95038879      -0.74534867       0.66215650       0.12864081 
+O       8.58507130       1.48865456       4.79954519       0.46049693      -0.80436400       0.62662030 
+O       3.73133615       6.55935883       4.58258004       1.54026274      -0.68326136       1.79293449 
+O       8.72058215       6.56961717       4.75940046       0.49622895       0.03908826      -0.19743851 
+O       3.46255631       1.45324716      10.10143305       1.03539787      -2.29887092       0.00232559 
+O       8.47215804       1.21078598      10.18174105      -0.46780320      -0.18868954      -0.54817638 
+O       3.58711007       6.42344572       9.81766538      -0.88010286       1.27870982       1.43787935 
+O       8.53327325       6.11133572      10.06458618      -0.23416594       0.74134717      -1.76641747 
+O       5.83179354       1.07873911       2.72823003       1.83370958       1.36795008       0.29416699 
+O       0.98868469       1.35989802       2.83595730      -0.61319341       0.11635860       0.50713742 
+O       6.28842177       6.24930518       2.93595872       0.42951709       1.14202679      -0.57753897 
+O       0.98468573       6.44988202       2.72422721      -0.57287238      -1.27203500      -0.37770633 
+O       6.13038556       1.30421498       7.89421241      -0.83091840      -0.23427282       0.11983068 
+O       1.13933175       1.01883812       7.99257133      -0.37646438       0.64053352       0.31730593 
+O       5.92924852       6.32445496       8.07985409       1.27431582       0.24668824      -0.53416111 
+O       1.13983817       6.11136074       8.05543187      -0.28362640       0.93237655      -0.56261121 
+O       6.12239525       1.50293419       5.29297048      -0.64785366      -1.39389761       1.68069632 
+O       0.99927546       1.35044024       5.46375851      -0.27115602      -0.86113837      -0.43524532 
+O       6.20654366       6.60322472       5.55998972       0.50618441      -1.52740850      -0.41548100 
+O       1.23621143       6.30117300       5.38019373      -2.50779810       3.29166088      -1.94073950 
+O       5.80543296       1.05174171       0.14689544       1.64230956       1.09493513       0.62887722 
+O       0.96089469       1.22688574       0.28163856      -1.02044288       0.99613330       0.49327307 
+O       6.08049629       6.22739218       0.33388963      -1.44911159       1.26702425      -0.31651584 
+O       0.99809833       6.31138038       0.06795637      -0.15328371       0.61468258       1.44874820 
+O       3.55429924       3.82647885       2.72689038      -0.62490519      -0.12176781       1.35918821 
+O       8.39431106       3.84355777       2.85674796       1.61862891       0.97459308      -0.19097424 
+O       3.61879181       8.93000329       2.71480140      -1.58809436      -1.53960890       0.79174802 
+O       8.60873324       9.02341675       2.71920171      -0.08467889       0.14109753       0.54336378 
+O       3.35793033       3.84759017       8.09419183       1.44708999       0.47290741      -0.97587311 
+O       8.47831714       3.82853273       8.00442746       1.16738959       1.11376724      -0.89614674 
+O       3.34669361       8.98353313       7.85431362       0.62991007      -0.29940718       0.87619647 
+O       8.35472507       9.11436841       7.96716017       0.15328338      -1.35468466      -0.66669849 
+O       3.46484087       3.99716114       5.51072890       1.33220455      -1.58381176      -1.83981073 
+O       8.69817139       3.96599641       5.46725617      -1.27955521       1.01318687       0.43897022 
+O       3.42253015       8.89004392       5.28257406       0.41873308       0.28423232       0.66201161 
+O       8.67627414       9.12005392       5.32111738      -0.39127193      -0.19083073       0.13440244 
+O       3.51657471       3.74309771       0.24435894      -1.14164178       2.34424129      -0.52618698 
+O       8.47082221       3.68996856       0.19576544       1.19024015      -0.86580164       0.34296931 
+O       3.60192073       9.18877265       0.41751813       1.03510143      -1.98295948      -2.28165656 
+O       8.48940663       8.66465326       0.18784795      -0.72900409       1.19094457      -0.35787264 
+O       5.94033253       3.73429340       2.16801651       0.60279351      -0.00098214       0.74559890 
+O       0.95325943       3.96373072       2.56267840      -0.00304495      -0.96903883      -2.77129926 
+O       6.04905843       8.82144413       2.55892951       0.71877946      -0.68680078      -0.91377833 
+O       0.91865028       8.86366154       2.37500289       1.26818283       1.46377920       0.62377119 
+O       6.05119390       3.85167189       7.53169863      -0.98286778      -0.18375575       0.03170981 
+O       0.91220141       3.51831514       7.68528253      -0.21332461       1.47283202      -0.98613767 
+O       6.00258885       8.97727693       7.55859845      -1.16556279      -1.19640602       0.57724079 
+O       0.83706659       8.78463775       7.47979127       0.15402731      -0.13397667      -0.35445965 
+O       6.08566594       3.93875233       5.00360540      -0.22737567       0.69734913      -0.84116751 
+O       0.87992861       3.75568160       4.91345890       0.87850074       0.41201362       0.68673184 
+O       6.06682842       8.89118873       5.07908628      -0.28795598       1.95967522      -0.70853465 
+O       1.00833330       8.90524616       4.88445943      -0.49505818       0.20517545      -0.18900180 
+O       5.99044778       3.77371452       9.93623333       0.71718833      -1.38280870       1.77597872 
+O       1.04422312       3.81542100      10.20496519      -0.82953278       0.39214730       0.78797030 
+O       5.98592488       8.83601449      10.20922876       0.11192432      -0.91713476      -0.76039162 
+O       0.90817940       8.97273849      10.03658689       0.56786587      -0.90455310       0.16365771 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290128.52856 pbc="T T T"
+Zr       0.35333152      10.14988356       0.13482854       0.11087761       0.70620611       1.27868422 
+Zr       5.37858021      10.06475514       0.24040650       0.40458747       1.45566164      -0.34119717 
+Zr       0.16162753       5.12426452       0.34106561       0.45456573      -0.99420275      -2.31260598 
+Zr       5.44342376       5.08875578       0.19662809       0.11640539      -0.42928020      -1.32823119 
+Zr       0.57511779      10.15019436       5.26678031      -1.39406536       1.10228318       1.09029500 
+Zr       5.35026351       0.08262095       5.22910603       1.95266559       1.21609357       0.97132022 
+Zr       0.46216269       4.94949733       5.48812748       0.42849184       1.15019662      -0.41591329 
+Zr       5.38606265       4.98879039       5.63878620      -0.32848312       1.72990815      -2.65374119 
+Zr       0.46463178       2.51169670       2.67082609      -0.05154731      -1.43168823       0.53096687 
+Zr       5.41784238       2.59751501       2.66919905       2.04321096      -0.14898540       1.21744542 
+Zr       0.37168448       7.44257737       2.81665305       0.00968777       2.20268422      -0.07699344 
+Zr       5.35666942       7.59338084       2.72729137       1.41241629      -0.48041050       1.04003365 
+Zr       0.30897088       2.57903158       8.22489443      -0.04156055       1.69305340      -0.04680967 
+Zr       5.50446225       2.34660395       8.06758484       0.89106386       1.73203073       0.01137465 
+Zr       0.39202083       7.54484972       8.10864755       2.74859742       0.42876343      -0.34994006 
+Zr       5.47781276       7.71305290       7.94032005      -1.48387445      -1.20588474      -0.56942268 
+Zr       3.05646812       0.12537798       2.75743782      -2.38948429       0.31481573      -2.02091950 
+Zr       7.98624837      10.05953533       2.76379893       0.58909060       0.94073909       0.28136946 
+Zr       2.99631277       5.13509160       2.83488256      -0.72369510      -1.97371079       1.48958153 
+Zr       8.04861931       5.11723735       3.14569145      -1.78648980      -0.55264803      -0.78114824 
+Zr       2.99295794       0.12387552       8.03160711      -0.29627289      -0.58264225      -3.12120108 
+Zr       8.18077737       0.12753409       7.80135488      -0.06502350       0.86673541      -0.14779804 
+Zr       2.88199459       5.02953291       8.04049230      -0.40468989       0.43780094      -0.29110896 
+Zr       7.88010964       5.14799188       7.88937502       0.52195970       0.05874878       1.24356118 
+Zr       2.93717527       2.72224835       0.17830794       0.35057584      -0.49006594       0.54683766 
+Zr       7.98574767       2.55357254       0.34819423      -0.47542891      -0.16116102      -0.77301076 
+Zr       2.79268145       7.46873420       0.23397581       0.36975105       1.05744577      -1.91176962 
+Zr       7.92496781       7.69974370      10.35699358      -1.14416021      -0.93025027       1.83572144 
+Zr       2.94340792       2.52077460       5.46669513      -0.49532991       0.11223671      -1.20980119 
+Zr       8.12883546       2.61206716       5.37760613      -1.28120057      -1.25663140      -0.93039441 
+Zr       3.01499159       7.68604283       5.51029324      -1.79424489      -1.46104090      -0.28062519 
+Zr       8.02309191       7.69183681       5.43325867      -0.95489816       0.44369925      -0.22352722 
+O       1.75558311       1.38291031       1.15109821      -1.35359771      -1.34011828      -0.49187703 
+O       6.56280291       1.40230601       1.26088341       0.21190628      -1.44445149       0.39562844 
+O       1.55221851       6.28364824       1.17343826       0.28354617       0.46467508       2.33904376 
+O       6.54608222       6.40235157       1.04497749       0.96145938       1.54773400       2.22530591 
+O       1.77109348       1.17037086       6.42287523       1.23597177       0.60180605      -0.77063177 
+O       6.68874273       1.46917900       6.35010975       0.44266984      -1.27169118       1.71006549 
+O       1.71930212       6.32989248       6.39677658      -0.91243925      -0.22180595       0.79758802 
+O       6.63101184       6.50333968       6.46663522       0.65186388      -0.49681736       0.72996448 
+O       1.92469882       1.33391450       3.81868626      -1.13780819      -0.19236872       0.40993974 
+O       6.70974367       1.31250345       3.96323169       1.21100406      -1.04041596      -1.99241564 
+O       1.52195890       6.20679220       3.79274444      -0.13057422       0.22255948       0.13664792 
+O       6.69387348       6.42237019       3.96666502       0.26609113      -0.54616501      -1.95637634 
+O       1.54126041       1.14325009       8.82214839      -0.62949232      -0.54920040       2.28657406 
+O       6.86787007       0.97610599       9.14634662      -1.55532559       0.45284956      -1.00356457 
+O       1.39509094       6.06627256       9.09551763       0.42584504       0.95307323      -1.05664909 
+O       6.52339907       6.22795925       9.02973241       0.87744966      -0.33534881      -1.92077802 
+O       4.16845913       1.28366513       1.56309348       0.59059263      -0.01918491       0.30283249 
+O       9.38774846       1.09973963       1.56218764      -1.27912941       0.30298210       2.17330773 
+O       4.12093707       6.28874068       1.72313171       0.54256566       1.56765198      -0.42996862 
+O       9.17762996       6.25885829       1.73762118      -0.54894416      -0.57884899       0.91515765 
+O       4.26123067       1.32902452       6.74396588      -0.48275581      -1.58953702       0.78820228 
+O       9.44826306       1.52508461       6.89640030      -1.97320719      -0.81350610      -1.21922144 
+O       4.19007639       6.19717653       6.88367199       0.31957539       1.27716382       0.72259847 
+O       9.18629265       6.61565696       7.09994532      -2.03100224      -1.20709409      -1.81360634 
+O       4.33434689       1.41868172       4.19419060      -1.06456648       0.17782284      -0.05854313 
+O       9.45205136       1.11425778       4.10404202      -0.89106953       1.06679907       0.44668321 
+O       4.17116503       6.47595125       4.33010871       0.00894906      -0.30988025      -1.02456296 
+O       9.14843341       6.27650290       4.49908738       1.28581162      -0.15014464       0.30369548 
+O       4.07627869       1.35872802       9.28893591       1.70364765      -0.00977001       1.42111243 
+O       9.33195710       1.53472334       9.52595710       0.36499626      -2.43748954      -0.70176243 
+O       3.85693435       6.27916526       9.46933611       1.44883951       0.42946339       0.84192222 
+O       9.26917978       6.41000036       9.56353920      -1.73871017       0.73103471      -0.04338139 
+O       1.85925895       3.71753258       1.85462756      -0.03650175       1.25543500      -0.61613792 
+O       7.00281912       3.89737885       1.74592781      -1.46040041       0.33205832       1.59727288 
+O       1.39264071       9.06367263       2.03976151       0.38437137      -0.54055812      -1.01969488 
+O       6.73048922       8.81259935       1.61312600      -1.43815178       1.04944082       1.06226856 
+O       1.42224438       3.79353539       7.01887447       0.97018620       0.29503658      -1.30845098 
+O       6.60255020       3.94746249       6.82046622       0.48226290      -0.62230602       2.95906236 
+O       1.89537512       8.81350112       7.14436141      -1.40880886      -0.72722109      -0.68048643 
+O       6.83463245       8.99266147       7.10899795       0.33077652       0.15169328      -0.56397303 
+O       1.69471423       3.84243978       4.39110647       0.82197025      -1.15534854       0.50172804 
+O       6.62508379       3.72678801       4.42455470       1.84398317       0.57002477      -1.31762585 
+O       1.47560399       8.66868486       4.42772381       1.63743658      -1.01079820       0.15627271 
+O       6.51774714       8.85003285       4.40093711       1.74348436      -0.55075336      -0.88954325 
+O       1.65677430       3.77872938       9.43913842      -0.39537341      -0.47730669       1.38156022 
+O       6.69487475       3.61235800       9.66230258      -0.86000151       0.20936662      -1.88829405 
+O       1.27901230       8.59588777       9.69997922       1.33145773       0.15764177       0.87000205 
+O       6.20805022       8.59262793       9.57845178       1.82681967      -0.00856899       0.19363928 
+O       4.22933029       3.88290337       1.27786326       0.34957870      -1.13934695       0.72995026 
+O       9.43613693       3.56423743       1.29943581       0.86700881       0.72901296       1.10121467 
+O       4.03770881       8.79315383       1.16858063       0.38710046       0.41111657       1.52715763 
+O       9.04377010       8.87024915       1.06156103       0.90613769       0.32490515       0.48187547 
+O       4.13166985       3.77243924       6.60386125      -1.10333706      -0.50654424      -0.22928749 
+O       9.01196767       4.07319570       6.46772572       0.51520155       0.38503458       0.82209238 
+O       4.31059461       8.80726272       6.42726283       1.11007295       1.21031319       0.40394037 
+O       9.26135023       9.14619139       6.31559079      -0.00255734      -0.39428733      -0.06354940 
+O       4.26897504       3.81960757       3.82154967      -1.05459507       1.29716872       1.00399479 
+O       9.42037433       3.78074982       4.06019021      -0.80948429      -0.33157198      -1.43738849 
+O       4.16461311       9.08314478       3.81086300       0.20427808      -1.61733173       0.34062703 
+O       9.10362591       8.66809974       3.75194395      -0.66541183       0.28738926      -0.24485326 
+O       4.24241777       3.94602033       9.12345358       0.36062390      -1.70263864      -0.97410234 
+O       9.21055503       3.96668583       9.20708778      -0.35716470       0.40034170      -1.16826407 
+O       3.90619661       8.85022454       8.96802377       0.55989610      -0.33050450       0.98857733 
+O       9.16765935       8.88826259       8.88566182      -1.43851993       1.25683016       0.06645200 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290127.83884 pbc="T T T"
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+Zr       7.68180573       0.05222699       1.43535563      -0.51203724      -0.80711481      -0.74552383 
+Zr       2.50892120       5.02682772       1.43841059       0.09233748       0.99013374       0.90969230 
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+Zr       2.58472698       0.08249486       6.87131819      -3.03178711      -1.24018703      -2.19153104 
+Zr       7.63721471       0.01167450       6.69212595       0.69805231       1.62751381       0.78127340 
+Zr       2.47597883       5.20986702       6.57328037       0.92631939      -1.66533770       1.24471722 
+Zr       7.69019543       5.27664663       6.77145790       0.01494522      -1.12403034       0.67515169 
+Zr       2.71104480       2.57555013       3.89664457      -1.47712081       1.03934226       0.47229042 
+Zr       7.69883902       2.58481508       4.02259687       0.41408243      -1.59519236      -0.87698225 
+Zr       2.34110417       7.62631411       3.91558151       1.48699767      -2.36972003       0.59941088 
+Zr       7.58377966       7.82356901       3.93277376       1.81633252      -1.99372781      -1.43331770 
+Zr       2.77598108       2.47299170       9.34971819       0.37141497       1.65729878       0.41009082 
+Zr       7.60464447       2.68310156       9.22314346       0.81649384       0.13236246       0.82426226 
+Zr       2.51954962       7.72032843       9.33881323      -1.01699258      -0.50244422       0.07252430 
+Zr       7.64613360       7.70802861       9.13763841       0.16698698      -0.58902791       1.94389579 
+Zr       4.93821373      10.11245109       3.94336241       0.49312451       0.56533454       0.56999192 
+Zr      10.09646582       0.04466669       4.08674034      -0.35241096      -0.14226803       1.71825643 
+Zr       4.99999622       5.20308294       4.07114744       0.76455746      -1.86078501      -1.41277066 
+Zr      10.11462307       4.90940416       4.08303369       0.72023622       0.09564798      -0.61129743 
+Zr       5.10352843      10.08491252       9.01123238      -0.06321954      -0.05818655       0.87421918 
+Zr      10.07012386       0.17718025       9.16348848       0.53653494      -0.44935261       0.00668027 
+Zr       4.90680864       5.03896918       9.19818592       1.20912931       0.48240551      -0.07493953 
+Zr       0.11410855       5.19014518       9.28605492      -0.34706561       0.19347338       0.43297443 
+Zr       5.26670533       2.53274484       1.60060598      -0.33242156       0.49028382      -2.09467244 
+Zr       0.08210807       2.41452334       1.44742688      -1.71866060       1.57333785       1.00179337 
+Zr       4.99981171       7.65003337       1.44199115      -0.13427242      -2.68735678      -0.08914085 
+Zr       9.97469610       7.64076993       1.46122759       0.83207876      -0.24360016      -1.21893477 
+Zr       5.21115501       2.52277640       6.40992911      -1.94915537      -0.52232527       1.85592063 
+Zr      10.14290642       2.53879687       6.72550519       0.02032569      -0.46731065      -0.77820198 
+Zr       4.91279795       7.65691269       6.37861032       0.05394043      -1.17466707       0.94831933 
+Zr       0.04672378       7.63171230       6.51534523       0.61196937       1.58123890       0.06117439 
+O       3.90607747       1.06550938       2.41333818      -0.28210856       1.82967299       0.90729999 
+O       8.82179547       1.29101373       2.51291147       0.91510713      -0.58581230       0.98083773 
+O       3.76582996       6.23860433       2.55603525       0.90413797       1.25418851      -1.00350795 
+O       8.73760660       6.44819376       2.35951078      -0.08189375       0.02240466       3.26391712 
+O       3.75809471       1.23491756       7.82093015       1.24822386       1.15624064       0.21357618 
+O       8.76287220       1.50068688       7.81829946       0.59182847      -0.64369434      -1.00188367 
+O       4.04481949       6.21808532       7.54401175      -1.08593680       0.40618921       0.30628276 
+O       9.07983700       6.45761809       7.68934134      -1.39574302       0.67185760       0.75282699 
+O       3.46853503       1.26828715       5.26361963       1.39748841      -0.63212426      -1.94309537 
+O       8.63570428       1.18388357       5.21791394       1.07745630       1.27950870      -1.11190239 
+O       3.81441361       6.49718321       4.88958171      -1.16974740       0.02844504       2.24536699 
+O       8.97550034       6.42740789       5.03049812      -1.74384319      -0.09634803       0.02504534 
+O       4.35906999       1.53849294      10.19693714      -0.19926467      -1.91094493       0.46967032 
+O       9.16611320       1.54427840      10.29707186      -1.10365743      -1.42745274      -0.58716819 
+O       3.76349851       6.41288123      10.33490676      -0.05946713      -0.75712198      -0.87177279 
+O       8.84354953       6.30466985       0.02932545       0.81298041       0.77715212      -2.78715972 
+O       6.37055527       1.12519800       2.98963861      -0.26922121       0.57802757       0.48305497 
+O       1.26741050       1.05962310       2.94489111       1.17869998       0.57783536      -0.04030279 
+O       6.24472554       6.45674929       3.24944465       0.45103232      -0.47057540      -1.04479922 
+O       1.15319070       6.14929294       2.91800164      -0.68167898      -0.03578339       0.66198173 
+O       6.41693026       1.26014996       8.23063554      -0.71327294       0.01006276      -0.52672934 
+O       1.18139465       1.65963894       8.33757836       0.09916281      -0.69950861      -1.28036397 
+O       6.54119654       6.26929082       8.34634490      -0.25229629      -0.85986287      -0.84734846 
+O       1.39687724       6.58779333       8.09935429       0.53403638      -0.83310209      -0.41179538 
+O       6.13251313       0.75382975       5.59520025      -1.65033197       1.09128203       0.45007743 
+O       0.96263454       0.87060241       5.86465355      -0.87419631       1.05693933      -0.81078354 
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+O       6.80380860       1.60113625       0.65362822      -0.70147268       0.86118701      -1.22605036 
+O       1.43991079       1.60341168       0.35934215       2.90583359      -2.75334603       0.86230397 
+O       6.41861387       6.59028287       0.49318492      -0.65180161      -0.17758701       0.31342109 
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+O       8.95024679       3.66496225       2.95199010       0.42708698       1.82853442       0.64030559 
+O       3.75253548       8.79434242       2.84536232       0.19860819       0.66644793       0.32067634 
+O       8.95805737       8.92976220       2.80426152      -0.16590888       0.66772059       0.85053549 
+O       3.76589073       3.81453529       8.07377702      -0.79290692      -0.30926167       0.69481838 
+O       8.85641157       4.14107614       8.26218540      -1.53836792      -1.48528070       0.22258018 
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+O       8.78292137       9.17533243       8.14870151      -1.25748706      -0.93992850      -0.87127750 
+O       3.63522729       3.76396726       5.56578926       0.53993393       0.80293164      -0.90704026 
+O       8.68347886       3.74021423       5.51150867      -0.18174224       1.22240301       0.94497114 
+O       3.40284985       8.74469498       5.64342087       0.93372882       1.07959231      -0.95616533 
+O       8.62804248       9.00292297       5.35221862       0.58691572      -1.87740904       1.13015578 
+O       3.83926686       3.75363697       0.46722273       0.67698614       0.55966620      -1.42274499 
+O       9.09372552       3.79619605       0.53320688      -1.15853540       2.04358826      -1.15895122 
+O       3.94666910       8.87034166       0.16360140      -1.38496558       1.71273909       1.65379835 
+O       8.92546634       8.95467913       0.21776809       0.46753711      -0.09350455       0.67860231 
+O       6.42188565       3.97342287       2.47637166      -0.31648026      -1.21873379       0.42548680 
+O       1.29742065       3.70556327       2.47443208       1.25249373       0.08512318       1.44516640 
+O       6.29695264       8.81949595       2.26433829       1.74433626       1.65116343       1.26445947 
+O       1.42623796       8.65617115       2.54154659      -1.78360412       2.00179855      -3.02193251 
+O       6.33068949       3.74795594       7.55945353       0.85390457      -0.10808739      -0.18509523 
+O       0.93524349       4.10750851       7.46070700       1.71828875       1.18910732       0.67356027 
+O       6.24516535       8.81486215       7.46764618      -0.15397267      -0.11492945       0.39626597 
+O       0.94677254       9.09914669       7.72838963       2.00015580       0.00932076      -0.80808741 
+O       5.95667703       3.18172244       4.73832780      -0.63853127       1.46027586       0.32419377 
+O       1.16684340       3.52413943       5.08569533      -0.12783346       0.35887925      -1.17174315 
+O       5.97545105       8.56166841       4.71439401      -0.97407822       0.06499460       1.41834482 
+O       1.13194879       8.65991895       5.01719654      -2.54961933       1.61539687       0.07148759 
+O       6.37280338       3.98025458      10.17363808      -0.03433883       0.10810707       0.34039816 
+O       1.47869367       4.09244617       0.00287613      -1.28432589      -0.43138608      -3.12053788 
+O       6.45710318       9.08070887      10.09547111       0.15102721       0.60657459       0.08247554 
+O       1.34520173       9.16236530      10.24225207       0.80440753       0.70776719       0.81301910 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290128.44528 pbc="T T T"
+Zr       5.49427985       0.13851175       2.91277009      -1.30948220       0.36618708      -0.32384465 
+Zr       0.17551965       0.04458107       3.20541036       2.59964596       0.84787007      -1.53961787 
+Zr       5.46154978       5.15070922       3.03491027      -0.15717158      -1.95223612      -0.62290981 
+Zr       0.38870342       5.25942557       3.12662051      -0.77493214       0.09475642      -0.06780653 
+Zr       5.28956078       0.05522683       8.14336728      -0.96390885      -0.60017084      -0.79798710 
+Zr       0.35390781       0.10684135       8.07969655      -0.11194641      -0.72750288       2.80037606 
+Zr       5.51272123       5.09040455       8.22666917      -0.53476232       0.26879309      -0.93205335 
+Zr       0.35956073       5.06726605       8.30914137      -0.97587555       1.35080564       0.02624653 
+Zr       5.35815289       2.68234141       5.69330405       0.50712324      -0.49314813      -0.75555413 
+Zr       0.31854153       2.56640482       5.60473200       0.44448350      -0.84990032      -2.30305141 
+Zr       5.32686992       7.69970418       5.44688098       0.99622904      -0.61787878       2.51404861 
+Zr       0.25960744       7.76089340       5.70620144       0.43101072      -1.00578095       0.86788847 
+Zr       5.43172316       2.43452897       0.17998215      -0.22086611      -0.10427639       2.38773732 
+Zr       0.35081444       2.66637477       0.49675422       0.38681779      -1.25930239       0.48175522 
+Zr       5.26635712       7.70515727       0.48076576       0.28914242       0.47578148       0.80912808 
+Zr       0.37288191       7.61819032       0.38490051       0.22780266       0.36290764       0.42998946 
+Zr       7.89057633       0.00642284       5.68542764       0.31884020       1.09703321      -0.80519941 
+Zr       2.97906951       0.02519662       5.63506078      -2.37669918       0.66719085       0.24521714 
+Zr       7.94096356       5.04489898       5.61881798       1.51025405       1.30702213      -0.21163269 
+Zr       2.86383824       5.12414548       5.65826652      -0.73926394      -0.19816748      -0.37996653 
+Zr       8.08335612      10.02360773       0.38876300      -1.15137544      -1.48862637      -0.10882969 
+Zr       2.80852178       0.18990071       0.51549581      -0.80034987      -0.72962643      -0.27454449 
+Zr       7.97758497       5.14551226       0.57931722      -1.53178770       1.22459961      -0.99118508 
+Zr       2.97266816       5.16811823       0.55312301      -2.35835458      -0.93708984       0.52865192 
+Zr       7.89718754       2.45403699       2.93785664       2.37978621       1.71300203      -0.90559359 
+Zr       3.00508558       2.58693001       3.11755372      -2.58824781       0.92154582      -1.66254352 
+Zr       7.72894089       7.75631583       3.02450782       3.41236418      -1.55421236       0.15427703 
+Zr       2.77401041       7.68576183       3.16066196      -1.54684542       0.25220898      -0.83565048 
+Zr       8.01174550       2.51364389       8.28470101      -1.09420427      -0.43293875       0.41357084 
+Zr       2.88368841       2.81547376       8.26647246      -0.86716062      -2.51520703      -0.44897685 
+Zr       7.82060175       7.64840198       8.18861982       1.73442520      -0.34714716       1.00970669 
+Zr       2.91390452       7.57212524       8.26069029      -1.04605587       0.57159175      -0.05093142 
+O       6.50013580       1.55649039       3.94823703      -1.76554435      -0.65606720       1.75601628 
+O       1.38959187       1.40408134       4.22054189       1.32622058      -0.43930395      -0.97175807 
+O       6.63913693       6.33364535       4.01558664       0.83006998       2.54246727       2.16502541 
+O       1.60727672       6.39017949       4.21326056       0.46715507       0.52075295       0.05651011 
+O       6.64974742       1.07014803       9.13384871       1.90603134       1.99640028       1.48046762 
+O       1.52513614       1.34109540       9.26244232       0.55288559       0.79004289       0.83523949 
+O       6.75998246       6.18407832       9.15388216       1.38918489       0.71292523       1.97927873 
+O       1.54941375       6.38500618       9.36839961       2.14675413       0.78773329      -0.65183151 
+O       6.59084266       1.17925511       6.59055307      -2.01252983       1.36201487       0.08585703 
+O       1.36680190       1.32660208       6.74095537       0.72516024       0.54072151      -0.70213610 
+O       6.79712782       6.38310523       6.68027358       0.33105096      -0.52902181      -1.17172690 
+O       1.80834617       6.52997641       6.56837845      -0.22601023       1.09354113       1.59266359 
+O       6.83755026       1.00974822       1.47204994      -0.86263010       1.77937772      -0.21366472 
+O       1.77741941       1.52795085       1.59137236       0.06952114       0.28968725      -0.69571014 
+O       6.69164354       6.43146142       1.61009427       0.57358302      -0.97727900      -1.57133835 
+O       1.67732888       6.49614171       1.75878869       1.05297807       0.60140433      -1.91164114 
+O       9.08133763       1.35925803       4.51191652      -0.56419670       0.38772439       1.64321612 
+O       3.94743831       1.43471321       4.43289407       1.53236791      -0.82743528       0.81663938 
+O       9.31591995       6.46152362       4.65787303      -1.62055836      -0.49185405       0.62694521 
+O       4.04873760       6.40068387       4.62906519       0.84209870       0.67341739      -0.24564097 
+O       9.21757685       1.15481092       9.92976202       1.19301471       2.33784258      -2.08088532 
+O       4.15841668       1.19450553       9.48721442      -0.61648304       0.49318079       1.25392174 
+O       9.48320801       6.04644390       9.92017278      -1.72965901       0.00097383       0.40822770 
+O       4.08766972       6.36964746       9.73250467       0.58834443      -0.55652762       0.60579544 
+O       9.04636417       1.22389301       7.18730893       0.66474434       1.49869856      -0.35742517 
+O       3.95923824       1.42525359       7.05196946       0.93058115      -0.27804097      -0.57724225 
+O       9.52390922       6.64984458       7.38687801      -0.68055813      -0.56889451      -0.39656631 
+O       4.35952772       6.56043224       7.17563024      -0.18480836      -0.28368786       0.27245048 
+O       9.40484944       1.37355348       2.03885553      -0.43749917       0.07469457      -0.33609114 
+O       4.25512348       1.49263716       1.77768934       0.63901860      -1.58153877       1.07906201 
+O       9.36524179       6.57766484       2.00094270      -1.43258606      -1.27706018       0.68414532 
+O       4.33175772       6.65008649       2.25327059      -0.88162756      -0.51858194      -2.03249556 
+O       6.56257584       4.12917789       4.65498933      -0.52567019      -2.07797770       0.28804777 
+O       1.61134960       3.87177756       4.51589818       0.19080145       0.05456896       1.40159404 
+O       6.69710744       9.12590532       4.39629969      -1.94748747      -1.33971913       0.84238003 
+O       1.49142284       8.90562791       4.58073795       0.87270331       0.77707466       0.15656615 
+O       6.61987274       3.81578284       9.83888552       1.99056711      -0.09328464      -0.40829068 
+O       1.82164283       3.89118815       9.68770096      -0.82829531       0.09450264       1.71603188 
+O       6.80657317       8.54450366       9.93652139       1.37237677       1.09037346      -0.63684788 
+O       1.65151980       8.87747852       9.71565866       1.09641243       0.75766143       0.75396430 
+O       6.74857085       3.73159960       7.20501613       0.56826137      -0.13347123      -0.83698826 
+O       1.70986511       4.09800223       7.27123992       1.37090524      -1.65938696      -1.52774689 
+O       6.61478781       8.78028495       7.22042487      -0.81101383       1.40744150      -1.16228270 
+O       1.57572360       8.98039413       7.16708285       1.11565694      -0.68379049      -0.67066466 
+O       6.51983485       3.70321843       1.97738462      -0.80661499       0.80705169       0.66874329 
+O       1.55563753       4.11072131       1.98733631      -0.07089625      -1.95972329      -1.10464184 
+O       6.57083906       8.87521866       2.04826933      -0.20347773      -0.27873654      -1.44360134 
+O       1.61475103       9.10292718       2.03424708       0.37915959      -0.08184812      -0.06435659 
+O       9.16836764       3.90467372       3.90631331      -0.64964399      -0.02468445       0.69876763 
+O       4.14240234       4.00157419       4.22088161      -0.12225376      -1.45151646      -1.15300905 
+O       9.04301367       9.10405813       4.15860015      -0.28688716      -2.29486664       0.49213485 
+O       4.07769875       8.90045728       4.20296855       0.83370510       1.67143527      -0.45815492 
+O       9.39499970       3.55790293       9.24807987       0.23944299       0.64167382      -0.54448697 
+O       4.28225019       3.71168258       9.22085470      -0.06434669       0.25694604       0.88354758 
+O       9.33034169       8.79910960       9.21186881      -0.52604353      -0.64347142       0.65211241 
+O       4.32826784       8.79440597       9.35106753      -0.78668214       0.45094610      -1.46882526 
+O       9.41305503       3.91697031       6.65094338      -2.02039003       1.28410680       0.95845632 
+O       4.24456398       4.03304251       6.76970685      -0.85584366      -0.41186525      -0.46940043 
+O       9.09962178       9.15255584       6.80747559       1.73894321      -2.73496199      -0.90790981 
+O       4.28514476       9.03001985       6.67740051      -1.18912687      -0.37077695      -0.67901520 
+O       8.84125759       3.61388953       1.32269509       2.38970352      -0.37685164       0.07621215 
+O       4.06268443       3.69622487       1.41086734      -0.36283768       2.43928690       0.44860446 
+O       9.27984738       8.91317037       1.46257849      -0.48172637       0.31194223       1.27644800 
+O       4.22966382       9.16330485       1.49167784      -0.45411063      -0.63446991       0.14658880 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290129.4413 pbc="T T T"
+Zr       6.78668294       0.07146675       3.61753799      -1.33794461      -0.83406736      -2.04980027 
+Zr       1.79044530      10.13558809       3.77966948      -0.14502841       1.30836656       1.70481797 
+Zr       6.53608872       5.22909044       3.72124288       1.54859415      -0.75689206      -2.04903767 
+Zr       1.57035381       5.26647816       3.94149614      -0.10987135      -2.79143424      -0.62333387 
+Zr       6.87080356       0.05841296       8.76564518      -1.48273192      -0.10968447       1.34510177 
+Zr       1.62402825       0.13881119       8.67517122       0.43334044      -0.07352910       2.96179502 
+Zr       6.54653778       5.15770572       9.06196793       0.10097744      -1.02276931       0.60259385 
+Zr       1.73342999       5.17409586       9.08712496      -1.30327266      -0.07834029      -0.34774463 
+Zr       6.52925673       2.73490955       6.35230829       0.93293062       0.35243796       1.32723160 
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+Zr       6.81767273       7.59110971       6.34575290       0.20182612       2.25958087       0.21945408 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290128.80996 pbc="T T T"
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+O       9.85245505       8.83368118       1.72924255      -0.76333686      -0.73123864       1.88879024 
+O       4.81754680       8.76010428       1.67803099      -1.67356874       1.51176310       1.47005275 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290129.34206 pbc="T T T"
+Zr       0.43359393      10.05633807       0.29925101      -1.76281679       1.13534104      -2.44998231 
+Zr       5.53662104       0.04335033       0.31769697      -0.29894638       0.47889846       0.59922008 
+Zr       0.63021785       4.97451451       0.17844998      -0.61859589       0.00220498       0.94156918 
+Zr       5.66313812       5.21809255       0.16575773       0.03055829      -0.60867804       1.40540538 
+Zr       0.51619828       0.00170058       5.52153679       0.74477709       0.61369269      -1.25483425 
+Zr       5.52848598       0.06860521       5.49056033      -0.08159019       0.33300294       1.56097831 
+Zr       0.30512338       5.11090395       5.44231549       1.10982579      -0.00620784       1.82271293 
+Zr       5.53323109       5.16307173       5.44293091       0.37695555      -0.26096208       0.56278320 
+Zr       0.39253365       2.61071975       2.89189346      -0.86637754      -1.25466871      -0.02945022 
+Zr       5.62538249       2.62504592       3.01795098      -1.47439582       0.76265526      -1.87495344 
+Zr       0.44258955       7.58093359       2.99038459      -0.71012202      -0.88166733      -1.24629114 
+Zr       5.40834894       7.73042907       3.02776944       0.68293249      -1.44462361      -1.62112636 
+Zr       0.49306723       2.55823825       8.17551523       0.07646704      -1.32464467      -0.19806058 
+Zr       5.63143040       2.53797858       8.24510429      -0.81136778      -0.74404167      -1.72532622 
+Zr       0.60226578       7.44115737       8.05400070      -0.57673133       0.62284774       0.50580760 
+Zr       5.55962753       7.75987856       8.07397170      -0.23853629      -0.98343819       0.07800757 
+Zr       2.76887785       9.99435853       2.67621872       1.81025147       3.37300710       1.73082918 
+Zr       7.87914028      10.12086936       2.87015116       3.50762967      -1.47124238      -1.78973977 
+Zr       2.96286704       5.10857166       2.92012558       0.66219146       1.53970681      -0.36345433 
+Zr       8.02291108       5.21448945       2.79172974      -0.78435035      -0.93236626      -0.02252699 
+Zr       2.95688951      10.06848645       8.01920183       0.07947687      -0.12329961      -1.66142048 
+Zr       8.31320269      10.13608903       7.83649430      -0.10591128       1.31446681       2.10979720 
+Zr       3.10313102       4.99686140       8.00476273      -0.05339480       0.68928762      -1.51157609 
+Zr       8.12540454       5.00389986       7.93557922      -0.65415801       0.28163645       0.45688532 
+Zr       3.18053023       2.59661222       0.57840949       1.13368829      -0.35236497      -1.46359219 
+Zr       8.05349645       2.61456622       0.27014410       1.15112219      -0.68376585       0.10619539 
+Zr       3.07616284       7.65368575       0.21198946      -0.28507885      -1.12596845      -0.34136547 
+Zr       8.19402474       7.42675592       0.13484209      -0.73570614       0.57601092       0.06205624 
+Zr       3.01358669       2.60807109       5.41564952      -0.61616406      -0.73374691       1.02734392 
+Zr       8.17008940       2.46601914       5.31627202      -1.82232158       1.63464217       1.49096686 
+Zr       2.96904586       7.62168957       5.41112057       0.68298800      -0.42282143       1.88999384 
+Zr       8.05607196       7.66018285       5.44759493       0.26901909      -1.04320660       1.16019382 
+O       1.99460909       1.03880634       1.01334270      -1.65395522      -0.94490774       1.25008613 
+O       6.61652596       1.61243984       1.35463138       0.53927208      -3.12936904      -1.24003042 
+O       1.75910734       6.22478956       1.49660345      -0.39189389       0.20414985      -1.48969106 
+O       6.82783579       6.45663404       1.47778244      -0.51459868      -0.90851273      -2.20787618 
+O       2.02502367       1.00940440       6.38742828      -1.41616502       0.50710127      -1.46708277 
+O       7.10182563       1.14950894       6.45045364      -2.44689811       0.01763673      -1.06103188 
+O       1.82895934       6.13715196       6.54369575      -0.37150011       0.89375668      -0.18490854 
+O       6.86671773       6.29507877       6.47447907       1.27494699       1.13775279      -0.56193633 
+O       1.72401539       1.42921688       3.85732498       0.06833405      -0.94824163      -0.32320487 
+O       6.87793102       1.30557029       3.82490904      -1.44569406       1.21825823       2.08797314 
+O       1.74732208       6.53519689       4.03116057       0.10859313      -1.48832161       0.16679679 
+O       6.78325147       6.55139488       3.88497266       0.40825239      -0.22861977       1.36299806 
+O       1.64019027       0.94267064       8.79448412      -2.44050637       2.22798371       1.70736851 
+O       7.10420019       1.40805504       8.92980370      -1.15794797      -0.95586335       1.52868351 
+O       1.86013463       6.28592919       9.16638063       0.55121722      -0.67005186       0.52374143 
+O       6.86439635       6.30735168       8.97893782       0.45644228       0.75308207       1.17434671 
+O       4.21824710       1.42168090       2.15627186      -0.52342119      -0.36354920      -0.98828986 
+O       9.45640967       1.18960994       1.75281791      -0.29073613       0.16175102       0.42376761 
+O       4.24638519       6.54324283       1.87918030      -0.39704467      -0.02706000      -0.21833454 
+O       9.27295520       6.44463570       1.73686418       1.18654294       0.29134790       0.44646766 
+O       4.24168827       1.21958920       7.25424984       3.05936063       2.03729287      -0.93233451 
+O       9.39097246       1.41260791       6.92419158       1.74113787      -0.77434718      -0.78659355 
+O       4.39873461       6.35076168       6.95589801      -0.72658661       0.30780844       0.91743824 
+O       9.40786324       6.34858835       6.99813126      -0.25399642       0.22089593      -0.76831288 
+O       4.32505624       1.34465355       4.61143218       1.02457941       0.21746940       0.01635761 
+O       9.17822681       1.18105993       4.40929395       2.50271151      -1.36695309      -1.26650215 
+O       4.27227205       6.38354057       4.42880592      -0.16906165      -0.43480338      -0.57263532 
+O       9.25877407       6.25209628       4.37464886      -0.30711079       1.03344659      -0.77630075 
+O       4.29787655       1.31899564       9.72664086       0.40398364       0.64058736       0.26244481 
+O       9.39293105       1.27804501       9.45881681       0.37581289      -0.54745401       1.70362064 
+O       4.35524464       6.40547047       9.55336344      -0.63681705       1.27566713       0.20729425 
+O       9.56537679       6.24939717       9.52665749      -0.76208121       0.05396637       0.24845058 
+O       1.84403588       3.63074628       2.02104989       0.38448990       0.62863836      -0.88813138 
+O       6.81434859       3.76605105       1.80331508       1.66909553       2.66667435      -0.14164716 
+O       1.39044677       8.91302827       1.74619004      -0.49430801      -1.34126295      -0.59117370 
+O       6.41861577       9.06134584       1.91163996      -0.21274724       1.11298592       1.26285607 
+O       1.68791560       3.71472943       7.09625199       0.70705303      -0.26694912       0.05959880 
+O       6.70066393       3.90918262       7.13553114      -0.79078741      -1.11826750      -1.39161312 
+O       1.75329906       8.65533217       6.89214972       0.88355000       0.87967599      -0.67696973 
+O       6.94558359       8.85013063       7.00178688       0.31050215      -0.51183939       0.62652783 
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+O       6.85074959       3.98076634       4.32838575      -0.24546570      -0.78879069       1.01794898 
+O       1.86064779       8.90218455       4.24092550      -2.19470008       1.02990181       0.49832595 
+O       6.93293343       8.99377248       4.52530717      -0.79621750       0.93003502      -1.36871273 
+O       1.76922565       3.48934075       9.62480981       0.32066647       1.25964106       1.40494707 
+O       6.91519631       3.91838075       9.56585720      -0.01823473      -0.30516965       0.87269358 
+O       1.77107726       8.84115826       9.45372630      -0.92753088      -1.55341701       1.68977532 
+O       6.50765465       8.70308138       9.93881604       1.14318753      -0.54402762      -1.73270349 
+O       4.39342115       3.98508570       1.31982624      -0.30940953       0.66320173       0.43200833 
+O       9.45926401       3.86347938       1.40769587      -0.13633959      -0.03391033      -0.89583599 
+O       4.01048020       9.12115329       1.26393602      -0.18283883      -0.44436310       0.40080023 
+O       8.83870894       8.98887925       1.12791275       1.48014433       1.29564731       1.49104874 
+O       4.14083998       4.01583675       6.33336063      -0.30186052      -1.19050079       0.93096665 
+O       9.19149845       3.86671950       6.40569383       0.33859376       0.36584860       1.07512120 
+O       4.51310564       8.86983067       6.58641601      -1.29840253      -0.39556269      -0.76571399 
+O       9.45085590       8.91060935       6.60094631      -0.34514203      -0.03279664      -0.83150247 
+O       4.11813565       3.85273996       3.83945810       0.76970031      -0.74135959       0.67326852 
+O       9.32638090       3.81747285       3.93072602      -0.18588816       0.12747501       0.05861701 
+O       4.17739181       8.84174967       4.05096647       0.94000010       1.35808712      -0.56001055 
+O       9.47641418       8.86667314       3.97448649      -1.30270923       0.34972760      -0.15785293 
+O       4.43718063       3.91851777       9.07873010      -0.17620003      -0.43150556       0.63328543 
+O       9.38733563       3.85304635       9.11104512       0.28153031      -0.42669860      -0.00853202 
+O       4.17659402       8.96733826       9.09118488       1.54557199      -1.81896007       1.48284083 
+O       9.22977817       8.70834444       9.12129582       0.58842547       0.40275177      -1.09568474 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290127.91854 pbc="T T T"
+Zr       4.93064526      10.14595307       2.81268554       1.16839304       1.03824412      -1.09033692 
+Zr       9.99032849      10.04183027       2.89332792      -0.03293544      -0.47359636       1.06460868 
+Zr       4.88938824       5.07877884       2.65829098       1.71534143       0.63967949       1.82304834 
+Zr      10.00386854       5.16392121       2.86657674       1.61132092      -1.74957517       1.18355478 
+Zr       4.93739975       0.07313338       7.95282179      -0.20287236       0.42671788      -0.97886071 
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+Zr       4.87377516       5.28156590       8.05494324       0.41726182      -0.03800594      -0.51816226 
+Zr      10.04923000       5.15174956       8.05101671      -0.95424018      -1.25086789      -1.17525699 
+Zr       4.88202855       2.57778643       5.33785680      -0.72361229       0.47302149      -1.39371001 
+Zr       9.76827261       2.53568376       5.31429916       2.06553067       0.35443213       0.08838741 
+Zr       4.86432448       7.59961895       5.32079741       0.81447128       0.12501950      -0.16561982 
+Zr      10.01798505       7.66683815       5.50295917       1.45880633      -2.13806896      -0.78723797 
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+Zr       7.45459363       0.06948604       0.06994346       2.52533136       0.08508495       1.38973434 
+Zr       2.67190149       0.10685641       0.15025383      -4.34156710       0.05685053      -0.88412251 
+Zr       7.49820641       4.94202941       0.23616881       1.45440881       3.03147641       1.59763202 
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+Zr       7.46013852       2.56800440       2.73189016       2.47026701      -0.50938599       1.16224243 
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+Zr       7.45103427       7.60619824       2.80939171       0.36043400      -0.43373805      -0.34101587 
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+O       1.09196484       6.18096954       6.47419574       1.03772180      -0.16643627      -0.95523140 
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+O       6.36730129       6.35035254       1.18723782      -0.71628907       0.34615385       1.60709938 
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+O       9.22420814       1.53221780       1.92545912      -1.45332763       0.13522219      -2.04914484 
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+O       8.96103756       6.49081741       1.97559156      -2.31562293       2.22762765      -1.12606504 
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+O       1.13363736       3.96195362       4.47720877      -1.16174078      -1.42692284       0.01380339 
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+O       6.21179806       4.07759963       9.43493428      -2.91464688      -2.45415021      -0.38759368 
+O       1.15167106       4.01612201       9.70563685      -0.48424413       0.12930901      -1.21252497 
+O       6.22119541       9.00058160       9.64550937      -1.70501343      -0.34345165      -1.93337038 
+O       1.01237979       9.10216351       9.52319950       2.00951734       1.06070185      -1.15393456 
+O       6.03439774       3.99265919       6.99984986      -0.94766298      -1.50811626      -1.40484930 
+O       0.67986661       3.59971644       7.07079526       1.03403746      -0.40029111      -0.27271897 
+O       5.94723857       8.74773947       6.98077342       1.77612908       0.21153621       0.19871717 
+O       1.13693403       8.72780111       6.93292153      -0.65898940       0.47242164      -0.24164751 
+O       6.25482694       3.78759318       1.66103096      -1.38118540       0.30330486      -0.57768136 
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+O       5.99243862       8.73230855       1.83318806       0.64684536       0.06028806      -0.50588945 
+O       1.06912334       8.93120344       1.67062494       0.45198330       0.33258480      -0.87947344 
+O       8.83955971       3.61437722       3.89226489      -0.89813283      -0.40467257      -0.75600562 
+O       3.70576712       3.76576017       3.75744721       0.82829091       0.68796103       0.48074589 
+O       8.94523713       8.59293819       4.05320217      -1.59974850       0.89200573      -1.65564197 
+O       3.81604155       8.95983808       3.72318419      -1.12561128      -2.18554149       1.83744136 
+O       8.57268925       3.86776635       9.12809390       2.50859375       0.31814827      -0.19837067 
+O       3.63440857       3.68054978       8.83217082       1.86498086       1.91331490       1.92991629 
+O       8.72277840       8.97509392       9.13966478      -0.07764900      -1.08993436      -0.82608298 
+O       3.62117241       8.95505471       8.97458967       0.65810401      -0.02883018       1.00678265 
+O       8.52423573       3.78411720       6.52947506      -0.24746732      -0.25102536      -0.20418209 
+O       3.32161031       3.81785457       6.31940510       1.68805565      -1.57463611       0.33532046 
+O       8.74412010       9.01299063       6.50062697      -1.31295907      -0.48574877       0.39981870 
+O       3.56021951       8.85270313       6.40435983       0.26414828       0.12461579       0.10376476 
+O       8.93207764       4.01085693       1.30709518      -1.22965064      -0.95156604      -0.33419686 
+O       3.61547632       3.87710531       1.31687895       1.38868263       0.00152470      -1.45727731 
+O       8.63380693       9.03585128       1.46639125      -0.54624271       0.30022063      -1.18586727 
+O       3.66496905       9.07676595       1.22166889       0.66608173      -2.11288181       0.63472109 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290128.75843 pbc="T T T"
+Zr       4.85980523       0.18456104       2.74692960       3.71044035      -0.07441712       0.48295567 
+Zr      10.02664641       0.09060937       2.75322105       0.07978207      -0.57757291       0.18454905 
+Zr       5.05863380       5.21319816       2.90112761      -0.62263362      -1.81907857      -1.14048856 
+Zr      10.12781227       5.08929339       2.72566145       1.05695705      -0.14236450       0.06912843 
+Zr       4.97341754       0.10389207       7.96170365       0.64373210      -1.56228505       0.19103112 
+Zr       0.07184341      10.06097122       8.05897160      -2.38269043       1.74224658       0.82993391 
+Zr       5.24310279       5.12526104       7.89361320      -0.72314087      -0.04547987       0.56712224 
+Zr      10.04451542       5.10043476       7.84350161      -0.39834289       1.99955296       2.00928954 
+Zr       5.09404083       2.52352668       5.58645543       0.05403974       1.84883396      -3.12267209 
+Zr       0.15387614       2.49232475       5.48778378      -2.73279744      -0.16418911       0.28465628 
+Zr       4.99541821       7.58243573       5.44573713       1.63771046      -0.17880955       0.34533238 
+Zr       0.00736362       7.60173371       5.39658895      -1.07436175       1.30609713       0.16878365 
+Zr       5.21376744       2.77418187       0.32365632      -0.24377811      -0.44811642      -0.28099658 
+Zr      10.14759130       2.69797635       0.22798679      -0.30340766      -2.10244616      -0.61324973 
+Zr       5.12642909       7.73890678       0.41325041      -0.85928258      -1.23359076      -2.01579347 
+Zr       0.01914700       7.51597547       0.29542927      -0.15613600       0.55702351      -1.46866731 
+Zr       7.52714638      10.12183812       5.40225845       0.78457031       0.43716487      -0.12025938 
+Zr       2.41294129       0.06971310       5.41291918       1.03166345      -0.72021223       0.32524247 
+Zr       7.66731069       5.07412147       5.22872063      -0.34061289      -0.63142654       1.34335589 
+Zr       2.53141024       5.12195799       5.69931476       0.16239717      -0.18255037      -2.10781281 
+Zr       7.50208398       0.02187999       0.24020882       1.12216306       1.18874670      -0.42484146 
+Zr       2.40734491       0.18545701       0.47533731       0.47338394      -0.78443153      -2.25278377 
+Zr       7.53787006       5.13283582       0.12313969       2.32229199       1.34731883       2.10976076 
+Zr       2.57201960       5.00823531       0.31473747      -0.24463902       2.24980985      -2.12509286 
+Zr       7.67460743       2.56467249       2.92639626      -1.57564941      -0.65326939      -1.08825156 
+Zr       2.56408944       2.44878058       3.08073762      -1.21632548       2.72982479      -0.96874781 
+Zr       7.62224841       7.71789543       2.91343980      -0.16982927      -0.08121316      -1.71217705 
+Zr       2.37854124       7.63872000       2.97286119       1.29649411       0.20496730      -1.75599064 
+Zr       7.73378594       2.54937050       8.03163329       0.63175087      -1.21367283      -0.74363722 
+Zr       2.68926521       2.47685323       8.33187189      -0.82713742       1.69052213      -1.20799023 
+Zr       7.62763365       7.73014064       8.03069038       0.62935287      -0.05247637       0.62108848 
+Zr       2.45897412       7.66971850       8.05273150       0.85887418      -1.09139540       1.80934667 
+O       6.49999483       1.22575478       3.80453671      -1.29730534      -0.37039009      -0.08923177 
+O       1.26075379       1.12704447       3.99319757      -0.10941068       1.69202288       0.17446042 
+O       6.48135374       6.33777741       3.89632459      -0.54188238       1.17686732       0.63163000 
+O       1.32541554       6.31368481       3.85191516      -1.59911238      -0.82475417       1.22542207 
+O       6.30288717       1.25809683       8.94683290       0.19654502       0.94172044       0.15025230 
+O       1.18570325       1.39863437       9.19924243       0.78101998      -1.53537793       0.25570011 
+O       6.55488038       6.21343304       9.09145418      -1.47836815       1.29929393      -1.20541513 
+O       1.28596244       6.26624030       9.01553809      -0.78007979      -0.02927167      -0.26174614 
+O       6.45807266       1.39897450       6.25479960      -0.44262003      -0.84342364       2.39450974 
+O       1.42466488       1.51799356       6.60407313      -0.13984786      -1.08619267       0.41138091 
+O       6.46567097       6.36506509       6.59872811      -1.77433791       0.28489248      -1.50010733 
+O       1.42628978       6.72927438       6.52160398      -0.82841678      -2.41333454      -1.31666690 
+O       6.28327345       1.40512929       1.32200306      -0.41959315       0.36392895      -0.72688823 
+O       1.15402053       1.44843254       1.46332681      -0.29377390      -1.04997586       0.18339119 
+O       6.42687557       6.47174093       1.26443173       0.25391826       0.03482617       1.12036285 
+O       1.35446290       6.35464057       1.26778690       0.02067219       0.18598715       1.38153149 
+O       8.82910748       1.40731551       4.46436897       1.35960541       0.09487036      -1.47453919 
+O       3.83288575       1.40174300       4.29758136       0.25242530      -0.96255364       0.42858593 
+O       8.91508903       6.44683008       4.17935759       0.28435078      -0.00045143       1.11047010 
+O       3.69629535       6.46439422       4.44118461       0.73399998       0.27031553      -0.56049091 
+O       8.73236892       1.53481995       9.51093362       0.50636441       0.11625205       1.22206827 
+O       3.87734772       1.50994398       9.70003868      -1.39912702      -0.95015846      -1.68560206 
+O       8.84953521       6.49642592       9.50911954       0.69942414       0.13317641      -0.10286635 
+O       3.76314063       6.54819789       9.52751774       0.95024164       0.89075008       0.96899343 
+O       8.91585724       1.24501754       6.96135553       0.59266822      -0.51109879       0.78291679 
+O       3.73004556       1.35109803       6.72589269       1.38585803      -0.66336433       2.41793399 
+O       8.78247783       6.37685670       6.81389088       1.70543737      -0.98042862      -0.28058564 
+O       3.81898013       6.28386055       6.88731308       0.77043444       0.40816351       1.63816844 
+O       8.75831646       1.23669743       1.67243375       0.05103643       0.20105572       1.06210861 
+O       3.68065325       1.45805193       1.68593809      -0.14499371       0.20371490       0.41158759 
+O       8.91257501       6.39695961       1.77193885      -0.11428079      -0.21176075      -0.44906590 
+O       4.00424842       6.71626169       1.95049892      -0.69392818       0.01716128      -0.02111780 
+O       6.25805348       3.82799099       4.23592412       1.19492756       0.39563590       1.07878256 
+O       1.36115292       3.69187014       4.53906666       0.20301120       0.61854943      -0.35040861 
+O       6.02572000       9.05117351       4.40710468       0.52837352      -1.42369169      -0.37786408 
+O       1.11172137       9.00017279       4.29043456      -0.24683182      -2.44377349       1.31810076 
+O       6.47113463       3.86214112       9.52627587      -1.11320351      -1.98643277      -1.31153588 
+O       1.39184835       3.78813180       9.67825274       0.67853696      -0.38198094      -0.86919884 
+O       6.20841893       8.97252801       9.48233238      -0.54386801      -1.28792421      -0.11529219 
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+O       1.34609333       4.07062230       7.15498821       1.03266205      -0.93034035      -1.17177756 
+O       6.51495240       8.98561677       6.90286068      -1.66457794       0.71816979       0.40014830 
+O       1.30071854       9.03429510       6.96070192       1.33447121       1.01543964      -1.89578886 
+O       6.20683785       3.82306074       1.81143926       1.99156164       0.97235412      -0.01112303 
+O       1.43692921       3.81146779       1.85494871      -1.00735388       1.30853680       0.40845827 
+O       6.44612994       9.13362231       1.75818926       0.43864796      -1.92140978       0.79827437 
+O       1.34994931       9.01449089       1.80435516       0.61465948       0.15131135      -0.75698703 
+O       8.91945806       3.94195411       3.83346256      -0.00523358       0.26151118       0.46213667 
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+O       3.57919154       9.14047817       3.59517788      -0.84985027      -0.65975783       1.65428161 
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+O       8.74673325       9.19981752       9.27143985      -0.39532456      -1.46523196      -2.09333176 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290128.20231 pbc="T T T"
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+Zr       6.62585709       0.09895660       1.00265782      -2.71928988      -0.92044590      -1.64296146 
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+O       7.42526052       1.09689169       9.71651127       0.56465953       1.22649785       0.16715030 
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+O       5.04300089       6.26441741       2.06681833      -1.18325935       0.29490957       1.52338407 
+O      10.00159378       6.26295639       2.32047399       1.64352437       1.06454531      -1.33372342 
+O       5.30354194       1.19319256       7.65245001      -1.40640440      -1.12386041      -0.16091968 
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+O       0.38279788       1.47018790       4.96451646      -0.79401127      -0.26728570      -0.24628253 
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+O      10.13478131       6.69465989       4.75625929       1.65473996      -2.22504576       0.62498155 
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+O       9.94951471       1.22607202       9.90467902       0.54775042       0.20858277       0.51577982 
+O       4.87189064       6.17020304       9.94139778       0.83824270       1.17897483       0.86537114 
+O       9.90160418       6.22900394      10.00300146       0.71278904       0.61421867       0.30069512 
+O       2.62158196       3.92762443       2.07495301       0.39178441      -0.99063536       1.03628970 
+O       7.91906570       3.63774550       2.32568440      -2.23670851      -0.68825675      -0.98032066 
+O       2.52043334       8.84864408       2.19751803       1.32764847       0.53910332      -0.37346567 
+O       7.81557862       8.80937551       2.33546382      -0.06535065       0.99042936      -1.09346340 
+O       2.70956767       3.77818415       7.35917997      -1.16249726       0.18111991      -0.44244854 
+O       7.64277913       3.81500201       7.45899380       0.78716634      -0.89914269      -0.24075040 
+O       2.69169184       8.77628238       7.40573717      -0.59125081       0.45069248       0.25454300 
+O       7.81092545       8.71178705       7.45343889      -1.53059140       0.63828289       0.27848776 
+O       2.47218368       3.91588305       4.77864290       0.38187516      -0.09687106       0.06056686 
+O       7.58635250       3.63213238       4.98722185       0.77107393      -0.41057205      -1.25428646 
+O       2.78331978       9.04050259       4.90230619      -0.25022695      -0.14606104      -0.57546860 
+O       7.49495406       8.77566699       4.71217734       2.04709163       0.04285135       1.34307496 
+O       2.77036833       3.93122972       9.89840327      -1.54037398      -1.97399810       1.32636430 
+O       7.70056484       3.75936379      10.01331182       0.39779789      -0.22514473       0.71224554 
+O       2.48195753       8.87216139       9.93142563      -0.56537565       0.46857437       1.42955955 
+O       7.48990476       8.87112454      10.00294156      -0.06397936      -0.97377881       0.65081550 
+O       5.26511171       3.62341299       1.90700971       0.08465030       0.60330869      -0.70646670 
+O       0.15476053       3.75658051       1.71473453      -0.61988825      -0.81713859       0.12862828 
+O       5.21378736       8.94028342       1.75863636      -1.30385441      -1.81142024      -0.98546238 
+O       0.10854033       8.82971026       1.82643795      -0.40836634      -0.07418466       0.13612834 
+O       5.31012988       3.74240602       7.06954225      -1.86266052      -0.35080456      -0.90097305 
+O       0.24717135       3.86832385       6.89550220      -1.66616204      -1.33675764       1.99199032 
+O       5.35370782       8.95388538       6.86351756      -1.38106397      -1.75208835       0.98420275 
+O       0.06013677       8.86990478       7.09720689       1.03451482      -0.25546149       0.08764544 
+O       5.02005567       3.86511847       4.43362044      -0.07254339       0.71791469      -0.77031702 
+O      10.10799020       3.87951719       4.35057126      -0.31143552       0.17342720      -0.41061694 
+O       5.09610545       8.78850948       4.35295821      -0.81940831       1.37316053      -0.53574268 
+O       0.19462142       9.04618590       4.51618992      -0.37486260       0.84292963      -0.49982791 
+O       5.15535038       3.71204629       9.47699307      -1.38692703       1.10331732       2.63290094 
+O       0.12711018       3.86128608       9.60445674      -0.29689940      -0.61674237      -0.98577480 
+O       4.72201394       8.61758841       9.21331772       1.97956254      -2.08945240       2.21220274 
+O      10.12137396       8.85663781       9.73984472      -0.10321746       0.29117155      -1.17824311 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290130.24422 pbc="T T T"
+Zr       2.22981264       0.04038264       1.45066036      -1.42615732      -1.03353138      -2.16061553 
+Zr       7.23708645      10.11271183       1.25783571       0.75395516       0.01048805      -1.14160184 
+Zr       2.18313186       5.10858212       1.28410159       0.24701898      -0.71244559      -1.22212807 
+Zr       7.36213939       5.09753917       1.26972193      -0.32126834      -0.37445265      -0.79654846 
+Zr       2.13324441       0.04975933       6.41682843       1.77422469      -1.25876749       0.49846653 
+Zr       7.25776270       0.02051366       6.52397240      -1.10359025       0.55375085       0.20947531 
+Zr       2.10606430       4.98042847       6.53583618      -0.49085762       0.15196636       1.06052908 
+Zr       7.31902835       5.12336797       6.49542865      -0.56941413       0.18370508      -0.28457793 
+Zr       2.30742678       2.57623963       3.90985448      -0.34671324       0.79898073      -0.16693976 
+Zr       7.10373461       2.46344397       3.83979039      -0.51201093       0.75127691      -1.79454569 
+Zr       2.21679229       7.51861052       3.70688667       0.08843328       1.71571399       1.32432736 
+Zr       7.37822306       7.88874850       3.89547073      -0.66288199      -1.22960230      -0.26120179 
+Zr       2.26968460       2.54750389       9.12475043      -1.49158804      -0.65530133      -0.32030490 
+Zr       7.24115293       2.60784969       8.93383513       1.24685693      -1.04625787       1.74575933 
+Zr       2.10812482       7.81369625       8.94340916       0.81929507      -2.29520512       0.66524599 
+Zr       7.25160557       7.55790157       8.91386745       0.43509723       0.98069346       2.18807284 
+Zr       4.69997175      10.08480806       3.89141306      -0.10743256      -0.97226904       0.38430024 
+Zr       9.85145896       0.16066066       3.86878031       0.51750264      -0.98911994      -0.27661635 
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+Zr       9.77669351       0.09810736       8.92063285       0.17443489       0.01959817       2.01560417 
+Zr       4.81375843       4.99202316       9.02481160      -3.02213599       1.64800577       1.43679115 
+Zr       9.92341719       5.00731622       9.04063582      -0.09272838       0.62591159       0.91391600 
+Zr       4.63895645       2.41854496       1.15429787       1.25418126       1.16656611       1.77604695 
+Zr       9.79403632       2.61425554       1.37355568       0.84555669      -1.18371300      -1.23042276 
+Zr       4.84568056       7.59197726       1.31299271      -0.24697867       1.15331885      -1.64397213 
+Zr       9.88072460       7.69078515       1.24007355       0.00999448      -0.22080947      -1.48424849 
+Zr       4.72448390       2.70748469       6.45947631      -0.01120423      -1.89194928      -0.01718401 
+Zr       9.78574810       2.56863696       6.40452215      -0.01089037       0.65677628      -0.54982550 
+Zr       4.61580959       7.61593183       6.34837147       0.56529580       0.26001230       0.52551609 
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+O       3.28413317       1.37971851       2.37037533       1.81918254       0.69076696       0.51065883 
+O       8.50667109       1.35548408       2.23513574      -0.44637856      -0.20308742       1.54132291 
+O       3.53385136       6.34119261       2.17257886       0.14201396       0.44250861      -0.34267092 
+O       8.69503696       6.35557029       2.16003852      -0.42519561      -0.51520933       1.16851165 
+O       3.43833069       1.43830309       7.38880137       0.77194488      -0.31803237       0.68729593 
+O       8.54922466       1.39322529       7.59791480       1.03710291      -0.36368228      -1.42649822 
+O       3.56251535       6.23643671       7.27774672      -0.58053704       0.08155774      -0.92857343 
+O       8.78066528       6.46954199       7.43900152      -1.93508883      -0.58304465       0.54748622 
+O       3.54181553       1.21391330       4.94314688      -0.58950808       1.39256094      -0.31786868 
+O       8.51478047       1.47105562       4.78226820       1.65592232      -0.63787194       1.07197216 
+O       3.74628888       6.53085974       4.58613091       0.65162478      -0.42385421       1.08425385 
+O       8.72797904       6.61717950       4.72694502       0.38609760      -0.74261422       0.35053640 
+O       3.52818865       1.43659140      10.13088211       0.09023026      -2.43845352      -0.70837998 
+O       8.40582058       1.23024121      10.23016893       0.42723348      -0.69393910      -1.71307210 
+O       3.48278810       6.48608515       9.81959352      -0.07628167       0.53361671       1.07530586 
+O       8.53709897       6.16431480      10.06844353      -0.51428211       0.40355495      -1.50454400 
+O       5.86088341       1.06870281       2.75520310       1.65014211       1.97028580      -0.44912530 
+O       1.00063979       1.30393932       2.84157440      -0.90591645       0.42573865       0.76931640 
+O       6.29996058       6.26689014       2.89884360       0.16329596       0.73020121      -0.72555544 
+O       0.89531461       6.37525828       2.63859568       0.71067116      -0.51412793       0.31006484 
+O       6.12361333       1.29836029       7.89991293      -1.44410703      -0.71593668      -0.01768163 
+O       1.14141493       1.10443767       7.96289924      -1.54441786       0.10854331       1.32850726 
+O       5.91878852       6.28600124       8.10114704       2.65024275       1.62227223      -1.26694589 
+O       1.10788421       6.18357471       8.03888836      -0.27506087       0.12268776      -1.06934456 
+O       6.13164487       1.49568242       5.34288506      -1.07874087      -1.09682797       1.07812397 
+O       0.98522887       1.28253679       5.43589507      -1.62358002       0.81397721      -1.18563323 
+O       6.18465707       6.51317782       5.52147144       0.57680881      -0.94934071      -0.02682989 
+O       1.13372820       6.41366297       5.30187106      -0.61709658       0.04340097      -0.01686676 
+O       5.83287473       1.04962315       0.13345137       1.32921723       1.37452938       0.96005145 
+O       0.95636867       1.21175920       0.34236941      -1.11586361       1.55249134      -0.39822366 
+O       5.98397362       6.22489824       0.27562511      -0.34908005       0.76202418       0.08946755 
+O       0.92877237       6.26692545       0.08186281      -0.50799346       1.62868561       1.48641978 
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+O       8.45761847       3.88587635       2.86245042       0.55578738      -0.00555111      -0.25085154 
+O       3.59687147       8.87429021       2.65426997      -1.16738868      -0.46410246       1.55548968 
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+O       3.35683547       3.85115490       8.12787647       1.20252156       0.76919781      -1.54547838 
+O       8.52538066       3.83185617       7.93136076       0.38139004       1.07591493       0.19007807 
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+O       8.74930278       9.17501998       5.30584121      -1.44080102      -0.69505895       0.74563424 
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+O       8.48407163       3.63607033       0.22482820       1.13438500       0.54865918       0.23975556 
+O       3.68137068       9.15350370       0.33931414      -0.73763515      -0.84110328      -1.44015599 
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+O       6.00906814       8.87812045       7.59328453      -1.23443059      -0.53629981      -0.35687559 
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+O       6.03891788       3.95349901       4.96870109       0.16256794       0.02971359      -0.56900729 
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+O       5.94144692       8.83100529      10.17640681       1.24027864      -1.38360205      -0.44690758 
+O       0.95209124       8.99871347      10.05134245      -0.09187476      -0.80311306       0.72437404 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290122.36279 pbc="T T T"
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+Zr       3.59958043       1.90743346       8.03075584      -0.61498864      -0.71138362       1.37612816 
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+O       5.19799370       2.80166894       7.19544802      -0.54754530       1.57496008      -0.28339880 
+O       9.98523408       8.36746621       7.20800163       0.54432477      -0.13345712      -0.92631385 
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+O       2.38631135       2.97635356       9.26306053      -1.49632625       1.60498315       1.38012560 
+O       7.21302011       3.08345114       9.09236739       1.14687719       0.37993309       1.60797297 
+O       2.33562095       8.17440447       9.21677977      -0.96881345       0.08556251      -0.45471485 
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+O       7.85417680       3.61188460       3.87303263      -1.37709707      -1.87837895      -1.83279903 
+O       2.46017679       8.52211229       3.94915154      -0.36919165      -1.53848725       0.10753334 
+O       7.51702966       8.24480844       3.92222764      -1.88938238       2.14887116       2.73273233 
+O       2.44700259       2.75064562       1.64970138      -0.83340577       2.72013693      -1.87553131 
+O       7.34385860       3.07657546       1.46288138       0.38749572       0.89562320      -0.13984864 
+O       2.95055806       7.72610496       1.20820815      -2.39512279      -0.15750409       0.92675297 
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+O       2.43461247       3.13546204       6.70630482       0.82248040       0.07974214      -0.69315922 
+O       7.69724399       2.97898342       6.66800214      -0.60580125       1.22453270      -1.54544462 
+O       2.45350182       8.08821111       6.61015614       0.53434712       0.59753044       1.03678112 
+O       7.62215997       8.10708521       6.56545558      -1.49292118       0.96282653      -0.11094182 
+O       9.86558833       5.75824915       9.12733846       1.10930836       1.30090040       0.00477396 
+O       5.10171175       5.66815764       9.11089080      -2.27433260       0.30964569       0.70001348 
+O       0.07022292       0.98374481       9.44135536      -1.75159171      -0.88651494      -1.08463890 
+O       5.02244652       0.50571527       9.16898175      -0.25865077       0.26995028       0.18701319 
+O      10.05155174       5.78699781       3.90831904       0.16768364      -2.25892779       0.28448052 
+O       4.98686013       5.61052646       4.00269510      -0.97660734       1.37861365       0.06107683 
+O       9.83917260       0.68691950       4.44813762      -0.37862172       0.74203658      -1.65787717 
+O       4.73246397       0.65959367       4.30047536       1.43650970      -1.52965107      -1.42467165 
+O       9.88365318       5.90428427       1.36859031      -4.67991516      -5.48595134       1.11569033 
+O       4.78791764       5.77799773       1.46590374      -1.18531516      -2.37576889      -0.20954413 
+O      10.02913956       0.27030243       1.59125545      -0.67680473       2.10226661       0.65079631 
+O       4.69724746       0.74265595       1.36991074       1.44869094      -0.60210727       0.83793564 
+O       9.73475368       6.06691590       6.38326776      -0.42526088      -1.01291552       1.74896045 
+O       5.05078753       5.40647814       6.52443633      -0.91491416      -0.31605096       0.27010439 
+O       9.72207127       0.59770988       6.87983891      -0.32073242       0.78898785       0.54356472 
+O       4.61038826       0.56831568       6.60820092      -0.43073778      -1.69040635       1.71703006 
+O       2.32577514       5.76286226       9.57462067       0.63361041      -1.53292683       0.08695774 
+O       7.38104863       5.65244110       9.65895002       0.30923644      -0.11487818       1.26121533 
+O       2.38503142       0.28523907       9.74087211       0.23992334       1.88751388       1.16790348 
+O       7.44817926       0.76863123       9.57216617       0.30269027      -0.29998289      -0.16172361 
+O       2.30582753       5.67869306       4.45081455       1.35282569       0.96255586      -1.12047465 
+O       7.44317756       5.84847737       4.74254636       1.32302299      -0.38744963      -1.04914787 
+O       2.17201431       0.63173063       4.79666904      -0.95218282       1.34658993      -1.65571934 
+O       7.37803447       0.71445668       4.29299916       0.00932149       0.33537367       0.82223142 
+O       2.03985118       5.48854875       1.71392750       0.59525865      -1.90349419       0.35566035 
+O       7.29767634       5.78229349       1.84375811       0.75331537      -0.98607684       0.65780583 
+O       2.34842141       0.25694297       2.00966326      -0.31899946       1.00909728       0.57945313 
+O       7.52159863       0.62833813       1.75357188      -1.58169015       0.69225129       1.51742442 
+O       2.43841357       5.56091463       6.79962737      -0.39343407       1.00187195       2.52820028 
+O       7.34234371       5.94457819       7.26234762       0.73554970      -0.56040070      -1.57239891 
+O       1.99260424       0.78993282       7.35270480       1.21363792      -0.89840258      -0.36185161 
+O       7.35208118       0.49646417       6.98950381      -0.89966366      -0.16237013      -0.06129285 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290121.57034 pbc="T T T"
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+Zr       9.01296857       0.80266327       9.53359413       0.89129246      -0.53210419      -0.82976138 
+Zr       4.01112659       6.39149466       9.24900729       0.29552530      -3.59861869       0.39419477 
+Zr       9.12369088       5.98826322       9.29181000       0.53474595       0.59984923       0.16011798 
+Zr       4.17593116       1.04341113       4.32791850      -2.60552757       1.78245328      -4.04715704 
+Zr       9.26630153       0.83559234       4.11387906      -1.03389181      -0.16661685       0.36114280 
+Zr       3.95929999       5.75795059       4.03875714      -0.34646230       2.27388198       2.44302289 
+Zr       9.01044258       5.90930653       4.25403469       1.92611319      -0.09349914      -1.50713902 
+Zr       4.11516995       3.34008391       1.47109475       1.21316296       0.89699626       0.33634856 
+Zr       9.28725080       3.46140355       1.42491715      -1.60176263      -0.23672920      -1.21313323 
+Zr       3.89929753       8.63577721       1.75172239       2.21931534       0.26223580      -0.66884502 
+Zr       9.09271274       8.39429836       1.77817191       0.55401477      -1.48822436      -1.46297812 
+Zr       3.99989763       3.49711019       6.86068823       0.70741153      -0.24268800       0.50139151 
+Zr       9.30385940       3.27586015       6.81951137       0.31994885      -0.69863013       0.88843492 
+Zr       4.04362925       8.74495996       6.61868225       0.46821616      -2.07733324       1.96567023 
+Zr       8.99104662       8.48504476       6.73577581       1.36517289       1.80628449       1.25267559 
+Zr       6.72823756       0.75470479       1.68574232      -2.30283345       0.45276174      -1.09871260 
+Zr       1.46573323       0.83954085       1.49308314      -0.02491751       1.40710548       1.57655837 
+Zr       6.40188304       6.04039809       1.43638380       1.07509980       0.20777142       1.81636001 
+Zr       1.50665659       5.88674650       1.56587004       0.06051408       2.40606192      -0.36869697 
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+Zr       1.54770820       0.82167454       6.77371675       0.16818848       1.77027164       1.25930484 
+Zr       6.65851370       5.76974990       6.63659573      -0.94647765       0.70879750       3.10353927 
+Zr       1.48153060       6.02727948       6.73477469       0.61554903       0.91415734      -0.41150970 
+Zr       6.67152365       3.44661888       9.28011032      -0.61040553      -0.33860298       1.02328414 
+Zr       1.59032122       3.59648848       9.34140863       0.03036869       0.94377016      -0.92017981 
+Zr       6.59287992       8.32285738       9.36591233      -1.36088771       1.40285037      -0.37027372 
+Zr       1.49799749       8.44047306       9.35599509      -1.01573681       1.51182757       0.14253508 
+Zr       6.60947269       3.45580543       3.92839596       0.01456741      -1.67908906       0.22493770 
+Zr       1.40589750       3.41446660       4.05824312       1.53691682       0.19251676      -0.69361188 
+Zr       6.47779068       8.26152491       4.22102426       0.25321790       1.77629307      -2.68963796 
+Zr       1.58692666       8.43844132       4.18133694       1.15788569       0.48283263       1.05524634 
+O       5.60451895       2.19670640       0.18734211      -1.29533200      -0.50229481      -0.36079351 
+O       0.46124856       2.18157945       0.14930649      -0.44377034       0.08736463       0.22493048 
+O       5.12710147       7.36073280       0.19232579       1.70053446      -1.01564674       1.00494728 
+O       0.22798478       7.48630204       0.24601135      -0.32534322      -2.40472908      -1.03305236 
+O       5.50449899       2.35994676       5.43788902       0.89795607       0.72333419      -0.80299303 
+O       0.45710366       2.20297625       5.30973238      -0.28082369       0.05445531       0.56373117 
+O       5.50005735       7.13099427       5.43454237      -0.79131629       1.07668687       0.51147838 
+O       0.31270936       7.36687420       5.26553459      -1.81736419      -1.30399080       0.35685494 
+O       5.20205541       1.95673775       2.85038448       0.64043694       1.98637141      -1.48958676 
+O       0.09171139       2.15092333       2.78081080      -0.13634700      -2.50410249       0.25009161 
+O       5.31560666       7.25203244       2.73625110      -0.93214868      -0.73805045      -0.54989130 
+O       0.09404373       6.89314735       2.76419802       0.40348907       1.14063093      -0.25048675 
+O       5.36613579       2.20111517       7.89602042       0.25029349      -0.93762603       0.25138162 
+O       0.34249946       2.02390637       8.03455987      -1.03694453       2.22368944      -1.70298039 
+O       5.39880207       7.16262566       8.07040829      -0.91132142      -0.23989031      -2.03208947 
+O       0.14729793       7.32358400       7.86088823       0.72772706       0.87068626       0.09426431 
+O       7.91837325       1.95641418       0.47032495       1.59218843       0.83921734       1.27849770 
+O       3.18704824       2.02389852       0.52518877      -2.45599310      -1.39746589      -1.21836253 
+O       7.76570832       7.06970214       0.40458664       0.75738542       0.92030745       0.25895525 
+O       2.83328608       7.42882422       0.57680919      -1.89459245      -2.20997819      -1.70136436 
+O       8.08727376       1.94860898       5.55392876       1.01209565       1.21103062       1.20183704 
+O       3.09071741       2.02063485       5.72514389      -1.91122260       1.42505912       1.23380995 
+O       8.11794618       7.13393112       5.64730538      -2.38124398      -1.45067384      -0.47445873 
+O       2.74113430       7.27772211       5.51408995       1.97745347      -0.17490381       1.62424870 
+O       7.64795394       1.96099920       3.15927863       0.76326173       0.05544220      -0.85053203 
+O       2.66075663       2.40848932       2.90099595      -0.24484578      -0.45651534       1.05783697 
+O       7.69829157       6.89409078       3.02482564       0.17046379       2.13823964       1.34285329 
+O       2.84232357       7.23772734       3.12420806      -0.93071390       1.04869222      -1.66222044 
+O       8.06569874       2.18218058       8.15613250      -1.80991862      -0.19011300      -0.19474141 
+O       2.72014089       2.46107848       8.34956575       2.75265909      -2.28158206      -1.07150180 
+O       7.70911944       7.08832808       8.27069608       1.52254746       0.58791882      -1.31116278 
+O       2.89420583       7.47864424       8.12212497      -1.64865200      -0.06848283       0.09580160 
+O       5.54700586       4.60141312       0.45309348      -0.22639865       0.00730213      -0.36157050 
+O       0.51455017       4.71050633       0.33428590      -1.77830305       0.50815594       1.00333597 
+O       5.14518248       9.71984311       0.33690187      -0.47893699       1.45524413       0.52274704 
+O       0.00975982       9.78917790       0.81079207      -0.56207101       2.09353770      -1.24432100 
+O       5.07723141       4.91666578       5.82892359       0.05797602      -0.26591306      -1.90280136 
+O       0.09743291       4.78770081       5.86701053      -0.31087738      -0.09487414      -2.89854944 
+O       5.12386005      10.06276236       5.39368519       4.76763144      -4.20775296       4.70828197 
+O       0.28496085       9.91898021       5.70758909      -1.93167974      -1.00572290       0.54858568 
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+O       0.18989129       4.41361161       2.78454049       1.13634381       2.26037294       2.39358706 
+O       5.22576769       9.64978098       3.04214694       1.94516320      -0.26072046      -0.03275217 
+O       0.24379910       9.55668050       3.14902128       0.03951666       0.24603562       0.12327168 
+O       5.59399172       4.69147206       8.12103172       0.08661707      -0.61467108       1.16919697 
+O       0.42962066       5.04704091       8.21393340       0.30644596      -2.41244934       1.96905742 
+O       5.18609816       9.58438777       8.08206041       0.33984872       1.22960643       0.39803676 
+O       0.22138414       9.86670071       8.61131809       0.55567855      -1.52755717      -1.12258615 
+O       8.16512640       4.62474596       0.00761613      -0.64528824      -1.37404782      -0.14021664 
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+O       7.78196561       9.58411754       0.06279043       0.51943157       0.89551652       2.31016142 
+O       2.41384447       9.81462460       0.25513126       1.57303250      -0.23468239      -1.69865903 
+O       7.64580106       4.58493625       5.24841496       0.63144559       0.30824172       0.21518800 
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+O       7.73864616       9.62249523       5.03972991       0.78623356       0.49974131       2.95844894 
+O       2.81022928       9.76660958       5.55638110      -1.97748528      -0.03347485      -2.55937636 
+O       7.89894287       4.55527488       2.47213249      -0.87817006      -0.62611521       1.25198764 
+O       2.68096613       4.80219817       2.62684410       1.79926849      -0.47834371       1.05332646 
+O       8.03874776       9.74604461       2.78494080      -1.25829931      -0.43733193      -1.69175256 
+O       2.73933724       9.97692986       2.71368946      -0.31151771      -0.32725553       1.69981897 
+O       8.28907114       4.74037918       7.90656655      -2.19082471      -1.03771297      -1.82482186 
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+O       2.66579474       9.89448731       8.05586678       0.84009570       0.69455515      -0.17164231 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.26432 pbc="T T T"
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+Zr       2.29642805       1.51035992       8.28150731      -2.37995586       1.86794094       2.09555105 
+Zr       7.44963762       6.76800841       8.63763564      -0.03128151       1.55679898      -1.09162074 
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+Zr       7.30373795       6.41434570       3.51162998       0.29946848      -0.06615388      -1.63406212 
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+Zr       4.99668382       4.24467960       8.59666242      -4.20462662       1.39637279      -3.12608157 
+Zr      10.03610924       9.27103053       8.50098495      -1.91146981      -0.92021795       1.08372460 
+Zr       4.76372037       9.35785858       8.52568287       2.04581445      -1.13406193       4.05562910 
+Zr      10.06297147       4.15752958       3.20231709      -2.85950643      -1.06567670      -0.70796927 
+Zr       4.54417600       4.22272069       3.33814922       2.27641828      -3.20127324      -0.71210745 
+Zr       9.71047565       9.27576669       3.19898225       2.51708617      -1.72213400       0.69903068 
+Zr       4.91660347       9.26134470       3.39150351       0.08477929      -1.08653434      -0.63032384 
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+O       3.57449696       3.10205275      10.10795390       1.98569677      -0.82094118      -0.78299728 
+O       8.71536769       8.15826422       9.99478100       0.60036747      -2.34496648       0.92007533 
+O       3.78447659       8.17612566      10.23312978      -0.64020690      -0.19190728       0.18662528 
+O       8.31901359       2.46569169       4.84130875      -1.79548776       1.39849129       0.85743760 
+O       3.14230705       2.94166767       4.61438333      -0.30436904      -1.05527871       0.95631363 
+O       8.86404914       7.75542905       5.03261033       0.09437039      -0.11116912      -2.09025738 
+O       3.94318943       8.02872766       5.02346038      -1.58947806       1.05902536      -0.80351235 
+O       8.70747787       2.82767392       2.17723247       0.49285083       1.19458821       0.61605702 
+O       3.68589205       2.79996533       2.14333481      -1.14359632       0.51900990       1.09099086 
+O       8.53168002       8.02325143       2.28685254       0.72789155      -2.05435458       0.43784057 
+O       3.75742634       7.86562796       2.22910204      -2.66655729       0.70209115       2.16066809 
+O       8.50184971       2.87259600       7.54235960       0.74905169      -0.12138443      -0.92964353 
+O       3.34701461       3.03830448       7.62311873       0.72539907      -0.21732714      -0.98627865 
+O       8.67465812       8.06741193       7.32339401       0.81897806      -0.83409611       2.31131074 
+O       3.73157365       7.82718898       7.81698667      -0.18108183       1.38522743      -2.41189839 
+O       1.09334231       3.20018070       9.47040449       2.98135212      -3.10244291       0.70128571 
+O       6.12581772       3.00851379       9.31297798       2.63155137      -2.30803598       3.25992922 
+O       1.25202999       8.05326649       9.49829621      -0.57227641       1.36977331       1.24651070 
+O       6.11645450       7.97273319       9.70417582       0.60563661      -0.38370414       0.23915915 
+O       0.34122691       2.31517586       3.84768567      -0.37808105       2.00871835       1.56647379 
+O       5.62884166       2.53170507       4.01698232       0.40619229       1.10254383       0.24545887 
+O       1.14127000       8.03972811       4.32703919       1.44957064      -0.70540721      -0.39901293 
+O       6.44176681       7.80004533       4.53279358      -1.75736341       2.09370657       0.70224582 
+O       1.13107951       2.90668497       1.67878842      -0.14412714      -1.23176376       0.21337383 
+O       6.47524555       2.65071666       1.44698229      -2.19233716      -1.94336579      -0.18815106 
+O       1.20824782       7.71798577       1.70965145      -0.34659437       0.61053542       0.28202116 
+O       5.99606973       7.73933231       2.07908865       1.59190734       0.26756873      -0.74728994 
+O       0.84329789       3.15235306       6.49755402      -0.75133699      -2.45416983      -0.28159906 
+O       6.09035891       3.08420748       6.76350325      -3.73553031      -3.06932070       0.73346667 
+O       1.26034452       7.75482567       6.97322927       0.18388599       0.08479615      -1.06719189 
+O       6.01604234       8.02407033       7.26106742       1.02614828       0.67896105      -1.39154736 
+O       8.71603657       5.43955952       9.55506473      -0.29341297       1.08128947       1.16858324 
+O       3.73404171       5.51247209       9.41655867      -0.19964942       0.66827955       3.33198435 
+O       8.75783457       0.35201898       9.49234661      -1.39071703       2.01271655       0.78599897 
+O       3.34269537       0.61260696       9.59466549       2.61335788      -1.72724750      -0.26950522 
+O       8.40158413       5.07432717       4.43229035       3.65580801      -0.39265097      -1.37723470 
+O       3.55941953       5.27019481       4.50981233      -0.59030064       4.33702767       1.13891970 
+O       8.50957060       0.02997850       4.39145903      -0.87830329       1.58067978       0.87336196 
+O       3.52045589       0.48834907       4.56599597       0.21075245      -1.94696657      -2.83712321 
+O       8.78622973       5.33247548       1.84499649       0.08524641       0.71820431      -0.09177695 
+O       3.57388368       5.28844212       1.82080617       0.59581022       1.58869038      -0.49506327 
+O       8.69774574       0.29533745       1.86374679       0.14418938       1.12910602      -1.15350210 
+O       3.73873868       0.35485539       1.80987202      -2.08001598      -3.16535922       2.05671922 
+O       8.69527783       5.47931856       7.07380563       0.48772409      -0.25007944      -0.93210332 
+O       3.69047030       5.36696073       7.13249105      -0.25324210       1.02339193      -1.82203185 
+O       8.32570160       0.22597320       7.08069580       1.92122807       3.36456889      -0.01739417 
+O       3.28385580       0.73922205       6.73343231       0.19176314      -2.28647712       1.95466207 
+O       1.05142699       5.64731415       9.97478682       0.32764724      -0.50650939       0.64158897 
+O       6.29441026       5.59936767      10.09366501      -0.92224922      -0.91217738       0.15997462 
+O       1.02835062       0.64292550       9.86984125      -0.36908095      -1.11406013       0.33204948 
+O       5.88908933       0.13037840      10.28376871      -0.50312624       1.54418245      -2.63526190 
+O       1.29620497       5.44204296       4.76727419      -3.56853457      -1.01429870      -0.14357095 
+O       6.03384989       5.34494271       4.83649578      -1.25881878       0.03180492       0.71933770 
+O       1.01823296       0.35046911       4.62330909       0.18837864      -1.64203399       2.68088409 
+O       5.94472226       0.32146148       4.79676696       1.98811364      -2.32133290       0.46438895 
+O       1.18993778       5.16211679       2.10674986      -0.62567139       2.39888280       2.12221316 
+O       6.18600550       4.90254838       2.36133990       1.16219548       2.33616739      -0.88547911 
+O       1.10754721       0.17437254       2.19967624      -0.54764749      -1.32892983      -1.87167805 
+O       6.23080272       0.21210785       2.17188748      -1.56120734       0.79488496       4.03563451 
+O       1.12309310       5.20124870       7.54142271       0.86272250       1.58571880      -1.78562117 
+O       6.21375262       5.42804355       7.50427068       0.54054920       1.39238835      -0.07929751 
+O       0.96554102       0.08102208       7.17151268       0.74949570       2.02022962      -0.48695748 
+O       5.83241479       0.65133993       7.62752524      -0.38511833       0.15474445      -0.49792326 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.65297 pbc="T T T"
+Zr       6.16497123       1.22928578       8.99251572       0.04240321       2.03016579      -0.66389095 
+Zr       1.22244545       1.51881709       8.78252006      -0.28440736       0.70511588       0.00088917 
+Zr       6.17605768       6.34239670       8.66176512       1.12996098      -3.16882818       0.67219212 
+Zr       1.36445354       6.25284682       8.78390887      -2.40411737      -0.22404160       2.10219688 
+Zr       6.15750396       1.41941750       3.78600522       0.69314619      -0.65623288      -0.86108127 
+Zr       1.06114712       1.23202157       3.82969837       0.20463130       0.77535337       1.23382730 
+Zr       6.14922113       6.43268216       3.35251934       2.66842279       0.63136203       4.47880052 
+Zr       1.09083409       6.57801634       3.49314727      -0.19986908      -1.60233170      -0.33368934 
+Zr       6.38970778       3.94506174       1.18948061      -3.29200482      -5.46273074      -5.41364252 
+Zr       1.05166448       3.90760097       1.03249102      -1.98850064       2.21151170       0.64271095 
+Zr       6.36536780       9.08005335       0.97376256       0.14290158      -1.52449856      -0.43810830 
+Zr       1.25312384       8.91280279       0.99735563      -0.23627083      -2.87542249      -3.37734920 
+Zr       5.98500400       3.84996240       6.19653968       4.13955324       1.21345958      -0.60530282 
+Zr       1.10019962       4.04390008       5.99008462      -0.79880355       0.24140275       2.04831857 
+Zr       6.22750333       8.90408365       6.18862911       0.69505668       1.42796197      -0.70132749 
+Zr       1.41271000       8.81654970       6.19113918      -1.44549280       2.35450281      -3.10522207 
+Zr       8.84697606       1.32827707       1.00147328      -2.07979353       1.46225561      -0.80329513 
+Zr       3.50884464       1.31434214       1.17833353       0.19986102       0.43785362      -1.60671022 
+Zr       8.68642747       6.53863345       1.03980581       3.17607601      -1.68895604      -0.85643933 
+Zr       3.88937262       6.38806888       1.08686524      -3.34461208       1.18073518      -1.93074451 
+Zr       8.67603680       1.24721783       6.44865711       0.97272550       1.50718190      -1.11842407 
+Zr       3.70140212       1.41232927       6.25175177      -0.30323506      -0.11007760      -0.58619605 
+Zr       8.79809456       6.51471226       6.33153561      -2.31520031      -4.00094231      -0.54022522 
+Zr       3.70408963       6.38556591       6.03141028      -2.69380638       0.06889271      -1.06547815 
+Zr       8.76332569       3.70138634       8.72454205       1.46115651       2.11655952       1.21050374 
+Zr       3.83582726       3.92680709       8.93420869      -1.48778241      -1.96083754       0.82888167 
+Zr       8.98641789       8.83051880       8.67893454      -1.15187350       0.59396749       1.67119504 
+Zr       3.92037394       8.73103760       8.70228570      -1.37032640       1.53177777       2.33401541 
+Zr       8.64552901       3.90427552       3.52594329       1.18065675      -0.14193863       2.78969818 
+Zr       3.65665222       3.76589623       3.55962585      -2.40563431       2.58385333      -0.62176855 
+Zr       8.89695913       9.16936011       3.75828123      -1.50066657      -0.91550953      -0.36524514 
+Zr       3.93465159       9.06605426       3.46521398      -3.34289082      -3.63489536       2.98429584 
+O       7.58909549       2.65230596       0.04764811      -0.50918818      -0.87631068       0.44423588 
+O       2.36845544       2.68591383       0.12422864       1.85525666      -2.60287660      -0.23730085 
+O       7.80917870       7.84628482       0.00020816      -1.00421601       0.21470556      -0.26313946 
+O       2.71635231       7.58946866      10.09629287      -0.16974759       0.74946373       0.12030263 
+O       7.48457483       2.78761699       5.28327308      -0.39305126      -1.87268342       0.72039001 
+O       2.65777240       2.92003156       5.13734996      -0.91602210      -1.38898564       0.50469713 
+O       7.73306684       7.96513818       5.36764902       0.65344554      -0.45170520      -1.98987796 
+O       2.33607907       7.47533780       4.77513294       3.08887295       1.97388007       4.25784814 
+O       7.25616701       2.50010026       2.71251404       1.72370054       2.65455549      -1.14477772 
+O       2.14945710       2.63878711       2.74199245       1.31621323      -0.05139802      -1.21780794 
+O       7.41941791       7.76462553       2.56170550       0.55548246      -0.31430923      -0.06771294 
+O       2.39780155       7.65512615       2.43295582       0.97279779       1.67606623      -1.76726762 
+O       7.67260002       2.27128134       7.91275414      -2.51846661      -0.53472224      -0.22963374 
+O       2.26256484       3.06085765       7.76338928       1.34170861      -0.14400260       1.11805876 
+O       7.44807161       7.48230229       7.86328728       2.00934418       2.19998944       0.02558677 
+O       2.48382610       7.78673132       7.53893768       1.48568154       1.32292795       1.19944713 
+O      10.08036650       2.74588143       9.88728705       0.76923853      -1.76197486      -0.29387255 
+O       5.11578902       2.71894550      10.05477035      -1.44235204      -0.90654438      -0.95066671 
+O       0.31721123       7.69212111       9.82416242      -2.01066227       1.28145639      -0.55996407 
+O       5.07168590       7.71048662       9.85661363       1.31493733      -0.32539676      -0.74604556 
+O       9.98870990       2.93072313       4.83860850       1.29313704      -2.00940547      -1.60628744 
+O       4.95137063       2.73084537       4.61087155       0.57730105      -1.26616889       2.05919224 
+O       0.24329326       8.09561294       4.52705440      -1.61627251      -0.83833165       0.15352857 
+O       5.04664780       7.72980237       4.51054268       0.05464433      -0.26324607       1.43851103 
+O       9.64185050       2.85074039       2.01427475       0.93210411       0.71550155      -0.30096536 
+O       4.93483792       2.48711881       2.20775823      -2.22650229       1.19013140      -0.74163997 
+O       9.76543048       7.85446439       2.20511320       1.61743612       0.66816050      -0.92434664 
+O       5.02314624       7.77580376       2.18607132      -1.30692505       0.71448547      -2.97731431 
+O      10.04190023       2.73694027       7.34140260       0.06388583      -1.45968052      -1.17130358 
+O       4.83906760       2.70111915       7.35389501       0.07598945      -1.06964589       0.76324333 
+O       9.90573409       7.86198948       7.06801743       1.97787804       1.54193546       1.64091554 
+O       5.02088500       7.53500163       7.05825164      -0.81360542       0.87721985       2.30355302 
+O       7.59868407       4.92290986       9.70014210      -3.02413793       3.55253371       0.82192179 
+O       2.36815485       4.95726525       9.97695043       1.74063945       0.82378698      -1.41320567 
+O       7.49831314       0.15734444       9.74714891       1.02378922      -1.23579529       1.43208229 
+O       2.44865038       0.04746611       9.89788096       0.45672147       0.17608859      -0.50232302 
+O       7.20637973       5.04921000       4.46252221       0.10793904       1.33425607      -0.39445036 
+O       2.30747299       5.27286453       4.56525751       0.86014102      -2.54598747       0.30123386 
+O       7.34167679       0.18114596       4.79741987       1.61335083      -0.58279382       0.19412120 
+O       2.48105971      10.03269713       4.68449764      -0.76823695       1.59536009      -0.38857608 
+O       7.53159949       5.04758879       2.00133715       2.73426303       3.87478099       1.42377687 
+O       2.49745347       5.23236136       2.05653496       0.57746268      -1.01553237      -0.22671138 
+O       7.40930788       0.17148981       1.92606406       0.86992492       0.17052025       1.37233039 
+O       2.02585235       0.05186954       2.21512935       2.68885562       2.46978055       0.70787670 
+O       7.31474515       5.22590098       7.15388311      -0.51449380      -1.17734398      -0.31180363 
+O       2.11478698       5.51878105       7.19578241       1.93352710      -1.19252563      -2.20779138 
+O       7.54734045       9.96384442       7.38448880       0.31687243       0.03970249      -0.85521474 
+O       2.06913432       0.65536399       6.96463153       1.02150216      -1.78146159       0.46704754 
+O       9.90450922       5.13070426      10.22561899       1.18222140       1.09062762       1.85422564 
+O       5.22488109       5.24993060      10.26917842      -1.68417060      -0.24153099       0.39770520 
+O      10.13225021       0.15209636       0.19218118       0.34375348      -1.14146201      -0.87606049 
+O       4.92174897      10.05724940      10.26700382      -0.26742942       1.71205676      -0.13395861 
+O       9.88561053       5.35357154       5.11750230       0.49184777       0.67464578      -0.52231533 
+O       4.94205364       5.11518630       5.15104057      -1.57147244       0.55613739      -1.86077333 
+O      10.14608383       0.09814152       5.25758633      -1.53840982       1.40150067       0.29668921 
+O       4.82947724      10.07937566       5.18509524       0.46502474       1.11766253      -0.99987280 
+O      10.13747190       5.16210589       2.53874810      -1.01564449       0.64389011       0.00133103 
+O       4.95630780       5.33161292       2.34379771       0.17131586      -4.08026598       1.16221681 
+O       9.68178623       0.66806386       2.75260461       0.37836734      -2.45114114       1.65354008 
+O       5.00357968       0.06466709       2.46942989       0.30643456       1.75985050      -1.08257166 
+O       9.98794137       5.18868156       7.75130046      -0.52579689       0.57918951      -0.88728752 
+O       4.68306539       5.15052905       7.63857260       0.81754291       1.42109162       0.19172567 
+O      10.08849441       0.18632666       7.83090282      -1.04651767      -0.45651566       0.88552238 
+O       5.00956942       0.28253044       7.51164637      -0.95849498      -1.84086711       1.93659849 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.51373 pbc="T T T"
+Zr       0.00302759       0.23608127      10.30243239       1.70278808      -3.72029373      -2.06079407 
+Zr       5.57779507       9.99173826      10.12044452      -2.41792586       1.44461771       1.65199389 
+Zr       0.32180953       4.79782420      10.29838851       0.96991737       0.57000244       0.99380172 
+Zr       5.10731113       4.78005820      10.10820355       3.40386406       2.30484730       1.72540061 
+Zr       9.79772628       0.04992830       5.16531136       3.86215604      -0.70746745      -0.68563306 
+Zr       5.24296444      10.09274496       5.15110790      -4.75704631       2.23051079      -0.71816337 
+Zr       0.15893783       5.32078522       5.21834845      -1.90542141      -2.85994201      -1.57125255 
+Zr       4.78410254       5.25968698       5.40965700       1.42837730      -1.15955437      -2.60868402 
+Zr      10.03026212       2.62320174       2.77230286       3.40943020      -0.38604505      -0.83507348 
+Zr       4.96370230       2.86890244       2.90315380       1.33321801      -4.17620747      -3.77492519 
+Zr       0.08907133       7.58884058       2.43379206      -0.16415457      -0.44548752       1.49956085 
+Zr       5.05686955       7.85613854       2.48429949       0.47301338      -0.58840492       2.25783305 
+Zr       0.21840038       2.59085860       7.42851727      -0.89092156      -0.14143193       1.62919949 
+Zr       5.30454168       2.56110351       7.61148852      -1.07424423       0.02335230      -2.23152871 
+Zr       0.18275321       7.45056835       7.62371410      -1.18741677       0.92578017       1.48436417 
+Zr       5.31477469       7.73876885       7.50414490      -1.19216086      -0.18996730       2.08687456 
+Zr       2.59330817       0.06709822       2.65706716       1.25817631       0.31283798       1.32171777 
+Zr       7.75951506       0.35165970       2.41781281      -2.41253535      -2.49211042       0.39190658 
+Zr       2.68499911       5.40018737       2.47309985      -1.23527539      -4.47320980      -1.10011683 
+Zr       7.42297146       5.08467420       2.57194748       0.20936501      -0.59798392       0.32564274 
+Zr       2.67075441       0.07366077       8.13258670      -1.02117002      -1.31989969      -2.48697384 
+Zr       7.90104714       9.88212633       7.81384435      -0.37090260       1.33734169      -0.09760290 
+Zr       2.81353042       5.13230446       8.04760322      -1.99087497      -1.45687179      -0.52581596 
+Zr       7.95055024       5.11440137       7.84796389       0.66520025      -1.56195400       0.90222431 
+Zr       2.74027737       2.29489829       0.28943604      -1.10502023       1.75233193       0.38043534 
+Zr       7.94697780       2.60178402      10.19932493      -0.77938029       0.93242266       3.06858564 
+Zr       2.68669390       7.75832377       0.18300824       1.24787808      -1.89009690      -1.31668732 
+Zr       7.72919006       7.17138261       0.31644686       1.88807641       3.18418377      -2.95486718 
+Zr       2.52120271       2.57024457       5.26265990       0.04929816      -1.87869313      -0.85668787 
+Zr       7.59448830       2.84506827       5.14974306      -0.59049054      -0.29603757       0.12160687 
+Zr       2.55794248       7.75169534       5.16444565       1.54250659       0.42208290       1.17554513 
+Zr       7.62022943       7.67134109       4.86863267       1.87928196      -1.54021633      -0.95954822 
+O       1.45471121       1.15938149       1.35125828      -0.67566827      -1.16413876      -1.35838881 
+O       6.81837028       1.10706633       0.55805052      -0.80928738      -1.42973111       1.48150474 
+O       1.25426117       6.28729299       1.00250567       0.90741036      -0.39146226       0.07864090 
+O       6.26822097       6.16470140       1.05217590      -0.52477665      -1.11719222      -1.03877122 
+O       1.21296633       1.25346981       6.36080469      -0.55864962       0.82450807       0.28053313 
+O       6.21706908       1.51183751       5.83673441       1.01196440       3.54763872       1.80293524 
+O       1.30159677       6.43321504       6.23460933       1.50746422       0.55519212      -0.28758429 
+O       6.17268224       6.72936474       5.94479438       0.37693424       0.69258930       0.26792779 
+O       1.26403592       0.99176443       3.88814529      -1.18386704       0.07468986      -0.40238178 
+O       6.41235965       1.45813694       3.48851442      -0.38332376       0.11801354      -1.16165861 
+O       1.34231228       5.91709010       3.66938506      -1.75652774       2.19945362       0.88872510 
+O       6.47924239       6.72070370       3.37241647       0.81480890      -0.95556403       0.95745597 
+O       1.23599998       1.32390167       9.10541221       0.41863558       0.49169574      -1.03571922 
+O       6.20567405       1.10609917       8.53602166       0.81603747      -1.38415904       0.43539533 
+O       1.25983179       6.17303184       8.75872015       0.41246952       0.48873844       0.75140224 
+O       6.49557334       6.10312740       8.53396121      -2.16633145       2.54031673       1.05976558 
+O       4.01995436       1.24267661       1.55122056      -0.19270490       0.94335626       1.33129307 
+O       9.16606522       1.13911922       1.24303608      -1.11834919       1.59604042       2.39726872 
+O       3.90514128       6.45628226       1.56179032       1.25443498       1.39092726      -2.00669773 
+O       8.86377842       6.16778377       1.65065985      -0.38977177       0.15453688      -2.08302321 
+O       3.62744240       1.46369050       6.77512038       1.01395728      -0.38757485       1.40329381 
+O       8.79318434       1.25838059       6.51080788      -0.29869314       0.74117033      -0.10665725 
+O       3.89813392       6.29483627       6.83709991       0.24412192       2.40737411      -0.52576899 
+O       8.93786136       6.21605213       6.51862658       0.26823008       3.48307724       0.41676199 
+O       3.80385371       1.23161343       4.14139667       0.11149202       1.73697094       0.15285269 
+O       8.73425312       1.42987959       3.99576847       1.44237587      -0.70162366       0.41120042 
+O       3.75125568       6.58598969       3.88644800       0.96903112      -1.79533017       2.68199375 
+O       8.84645583       6.30790505       3.86180027       0.46431529       1.01270600       2.94295531 
+O       3.79141249       1.10352770       9.46036408       1.27225831      -0.99526305      -0.66566014 
+O       8.74328489       1.17595964       9.06953830       1.60537148      -1.24855218      -0.11445692 
+O       3.81664900       6.20235431       9.44734453       0.15365816      -0.32406453       0.17459453 
+O       9.08191511       6.25755045       9.40178202      -1.18761541      -0.88983708      -0.70677743 
+O       1.48660784       3.68249899       1.52433732       0.09524521       0.83783544       0.51660898 
+O       6.58567686       3.52251855       1.50916286      -0.23721051       0.90191847       0.56409504 
+O       1.73975424       8.50688652       1.76267534       1.52482954       1.63889792       1.40895813 
+O       6.98081386       8.75172956       1.46337367      -1.50169508       0.62465454       0.10678380 
+O       1.37679633       4.09463531       6.86324740      -0.32367405      -1.60113060      -1.53591883 
+O       6.31432104       4.25960989       6.67288916       0.61523930      -2.08067399      -0.77709043 
+O       1.12105377       8.93244641       6.80044453       1.68014141       0.77813744       0.25150514 
+O       6.27507364       9.33969087       6.67140310       1.16198188      -1.83810697       1.37930695 
+O       0.90216643       3.50622707       4.21572666       0.58228695       0.46960593       2.02831173 
+O       6.01278280       4.15084185       4.06162001       1.63065434       0.05134159       0.85724657 
+O       1.20398922       8.56463822       4.25498805      -2.11430563       1.16899751      -1.46427123 
+O       6.37918536       9.04818867       4.14170903       1.87196285      -0.75269655      -2.55733293 
+O       1.77243304       3.81362464       9.33629178      -0.31741587      -0.48043331       0.57669806 
+O       6.82269348       3.78556909       9.14526645      -2.39600832      -0.20068580      -0.63169982 
+O       1.55788726       8.93318454       9.59320017      -1.90004008       2.39039814      -1.09183679 
+O       6.57813236       8.58759941       9.18353110       0.26699274      -0.41347503      -1.06153288 
+O       4.14972456       3.75697250       1.04463361      -1.60468968      -0.21386419       1.38935760 
+O       9.18153375       3.56407123       1.21285740      -0.56858489       1.02675742      -2.05655249 
+O       4.15475150       8.97831592       1.13840478       0.08183247       0.51122509      -2.20852690 
+O       9.62843555       8.68573355       0.91653647      -1.88474499      -0.17097202      -0.48612776 
+O       3.79085368       3.81277282       6.36483503      -0.05731779       0.14167114      -0.78739946 
+O       9.06816220       4.00814137       6.37184287      -1.05041685      -4.03816382      -1.07950991 
+O       3.88688489       8.92886977       6.20307648      -0.38385432      -0.47899983       1.79211574 
+O       8.77651895       8.78336770       6.26233405      -0.49192372       0.17833057      -1.27698316 
+O       3.53026079       3.79164626       3.72372048      -1.78054908       1.82802637       1.28140717 
+O       8.59047227       3.78172759       3.61429985      -0.96939041       0.25983374       1.16222837 
+O       3.85906267       8.90148044       3.88099506      -0.07251591       1.09700455      -2.64702734 
+O       8.96156253       8.95277643       3.47537541      -1.00474863       1.30833757       0.75013446 
+O       4.19139349       3.76011914       8.74624839      -0.01012110      -1.13482765       0.21756797 
+O       9.22124638       3.67558159       8.92468424       1.15698067       0.39078900      -1.00797323 
+O       3.80037647       8.61366905       8.76711956       1.81331959       0.99684443       0.09358684 
+O       9.14223500       8.72440079       8.63431927       0.14072885       1.03048393       1.63857778 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290121.99866 pbc="T T T"
+Zr       8.35161053       1.77597446       8.31683512       1.29476214      -0.12374532      -1.03332651 
+Zr       3.18032758       1.72975985       8.33695297       0.64323556      -0.80796575      -0.83230947 
+Zr       8.37775813       6.88856405       8.32571128      -1.95862124      -1.16586774       0.31524400 
+Zr       3.01143435       6.80641047       8.08408344       3.72957966       0.75936954       0.97091929 
+Zr       8.41554185       1.85923548       3.10512218      -1.99040893       0.40948151       2.54747712 
+Zr       3.15597781       1.64884446       3.37625009       2.04385171       3.40997977      -0.99658382 
+Zr       8.27034942       7.10604875       3.00825290       0.55530691      -1.43292290       0.26884475 
+Zr       2.84392739       7.01189515       2.92093909       0.84747326       0.21157300       1.60518496 
+Zr       8.16590544       4.18860496       0.57960650       1.58198786      -0.07990716      -0.29046485 
+Zr       3.36216549       4.08498401       0.56906273       0.42932280       2.35602337       2.06437585 
+Zr       7.96237397       9.27877202       0.37335791       4.40894899       3.05550971       0.25491098 
+Zr       3.27105406       9.42904463       0.33645886       1.14129457      -1.65759561       0.93293488 
+Zr       8.38647168       4.29808988       5.74026874       0.00585789      -1.06442944       0.31909308 
+Zr       3.20135279       4.39577904       5.48850505       0.01525897       0.75968730      -1.62530611 
+Zr       8.16751373       9.35361732       5.72853615      -0.12669600       2.12562452       1.61564263 
+Zr       2.90381919       9.39245091       5.53175451       2.18701552      -2.33257454       2.04598480 
+Zr       0.80727584       1.72931767       0.49100931      -1.67421725       2.53282537      -1.26940914 
+Zr       5.87526112       1.68376164       0.60150105      -1.51507844      -0.37621928      -0.18615468 
+Zr       0.42503164       7.00511287       0.47969681       3.24151659      -0.44325769       0.60300802 
+Zr       5.70174877       6.77902598       0.59805168      -2.03188710      -0.14706011      -0.83694498 
+Zr       0.84148092       2.13896017       5.97035263      -4.04356206      -3.03958811       1.35990778 
+Zr       5.97149770       1.75502526       5.72256660      -1.03561644       0.16671514       0.39484084 
+Zr       0.36695203       6.70296225       5.67333361       3.44652200       2.47308096      -3.86446022 
+Zr       5.61133360       6.91006537       5.57547028      -0.97593309      -1.88295964       1.55718532 
+Zr       0.93580945       4.51797319       8.41961288      -0.96741661      -2.36621161      -0.30066729 
+Zr       5.69954942       4.23185405       8.20458459      -0.07395055       0.85461766       1.84146626 
+Zr       0.74545031       9.26716988       8.29641698      -3.42632321       2.81302706      -0.66088309 
+Zr       5.60353157       9.41416889       8.13364663      -1.34468864      -1.44674639       1.10408476 
+Zr       0.77877017       4.53037678       2.99194928      -0.88138063      -0.09223448       0.39297260 
+Zr       5.89863382       4.36330606       3.22630155      -2.68086714      -0.55344544       0.52531278 
+Zr       0.56190072       9.81971417       3.00848500       0.81904633      -1.99436558       0.37341062 
+Zr       5.69103889       9.32028792       3.06885843      -0.46620902       1.63619948      -0.78791665 
+O       9.64576790       3.08068915       9.90393915       1.13498862       0.12034588       0.75621572 
+O       4.61948325       2.94739883      10.00614450      -0.05677855       1.06026129      -0.49814648 
+O       9.40610158       8.16086057       9.76542462       0.87754071       0.08346624      -0.92499942 
+O       4.38712110       7.97085973       9.76225756       0.66872955       1.10806134       0.91435594 
+O       9.46440469       2.73701401       4.85377705      -1.35466937       0.68819726      -0.40003085 
+O       4.45495250       2.80157445       4.93826359      -1.02979978       0.03852094      -0.51261203 
+O       8.95702565       7.71300443       4.79606769       0.35207749       0.58237298      -0.53248071 
+O       4.14432329       7.88693381       4.63607398      -1.67677080       1.97744029      -0.52496920 
+O       9.38451411       3.38568097       2.29672286      -1.47461865       1.07664772      -0.51200725 
+O       4.24918031       3.04545013       2.35900279      -0.33618751      -0.24559129      -0.41697076 
+O       9.69167362       8.49674251       1.90057888      -2.84674096      -1.13588508       0.48345008 
+O       4.24636016       8.02401038       1.92768951       2.33698134       0.81297224       0.28403565 
+O       9.67406587       3.12408559       7.37564265       0.92331032       1.50897687      -0.03267060 
+O       4.82578372       2.49363516       7.51071766       0.71433564       1.38494820      -0.43987273 
+O       9.21815783       8.22404187       7.19269631       1.33032903       0.20313891       0.40820948 
+O       4.52970218       7.92492405       7.18368489      -2.62937916      -1.23242342       0.06014642 
+O       2.24082438       3.07663185       9.57461289      -2.89919279       0.68167613      -0.38789027 
+O       7.20175325       3.00934566       9.43288904      -1.55304617       0.07560936       0.22762394 
+O       2.06388315       8.29722120       9.25440547      -0.59106393      -0.47265906       0.43291904 
+O       6.99239512       8.09416741       9.61315026      -0.89053841      -2.29845964      -2.86655306 
+O       1.68704015       3.14992692       4.46748747       2.24445805       0.48317738      -1.79361000 
+O       6.99518505       2.85602952       4.15604211      -1.16939517       1.79732719       0.79038605 
+O       1.49827335       8.10016271       4.20061196       0.37416211       2.56540725      -0.95936155 
+O       6.64795460       7.97618511       4.19987351       1.48927963      -0.00348767      -1.27074419 
+O       1.65554413       3.34159681       1.75380234       1.99447529      -2.00428838      -2.55004734 
+O       6.78726145       3.15108785       1.63756612       0.55868664       0.39262330       0.26580988 
+O       1.87382465       8.28964594       1.50820354       0.16684997       0.95254599      -0.46161464 
+O       7.07505659       8.18142942       1.65510756      -1.71923262      -0.89962900       2.21876818 
+O       2.14457901       3.08185179       7.05149356       1.64570313       1.63196464       0.16543471 
+O       7.28557865       2.77922553       6.76354805      -0.44176912       2.01499894      -0.55840318 
+O       1.58838975       8.12107451       6.77153640       1.24249500       0.34592523       0.00508028 
+O       6.68733065       8.16860456       6.78340454       2.82440098      -0.36114512      -0.30797321 
+O       9.77977995       5.69324822       9.33201419      -1.92608321       0.55775211       0.69806870 
+O       4.33126819       5.56040956       9.21085911       1.01132295      -1.58200041      -0.54673568 
+O       9.39865964       0.47777669       9.36298302       1.10928054      -1.11331021       1.59187598 
+O       4.37930175       0.52335260       9.38137580       0.29258615      -0.85759288       2.27801590 
+O       9.59441141       5.35185033       4.33911922      -2.36391076       0.56789543       0.31644918 
+O       4.39687811       5.61565031       4.14616800       0.09365527      -1.17520203      -0.97929188 
+O       9.25394390       0.25387857       4.21925931       1.24226985      -0.65144109      -1.16076925 
+O       4.27776333       0.22658816       4.06883908      -1.02152674      -0.35519294       2.82433553 
+O       9.30158620       5.93421777       1.51130855      -0.05185086      -0.48442908       0.63954688 
+O       4.56612764       5.38701425       1.54347791       0.04163586       0.49006799      -0.07680281 
+O       9.50937378       1.08349199       1.68168391       1.90207281      -2.89864951      -1.23031435 
+O       4.54913696       0.42641209       1.79501857      -1.17909051       0.18223056      -2.64427989 
+O       9.69458209       5.66485596       6.97350859      -2.26132821      -2.47003034       2.05620346 
+O       4.57292771       5.29606668       6.62524070       1.35596037       0.02977983       1.59775889 
+O       9.41169740       0.67092069       6.79826031      -0.96628932      -1.47337768      -1.70682762 
+O       4.10669462       0.23060133       7.05580139      -0.28537220      -0.47389074      -2.81371680 
+O       2.04533333       5.87057815       9.63210365      -1.33857501      -1.39621881      -0.14697306 
+O       6.81817036       5.37275643      10.06595700       0.69298783       0.69224405      -0.75258147 
+O       1.83403337       0.50666183       9.68844372       0.37843228      -0.34523029       2.50762019 
+O       6.77688187       0.32048158       9.81324448      -0.67571152       1.79357232      -1.43110328 
+O       1.79056151       5.68071280       4.27733748       2.13998433       0.30336421       0.98429740 
+O       6.92284813       5.34257476       4.83155664      -0.47611905       0.33141270       0.00969627 
+O       1.77987424       0.67002495       4.77468550      -0.20667570      -0.76806850      -1.50913830 
+O       6.89536539       0.40693056       4.50137139      -0.59070790      -1.66926041       0.66865373 
+O       1.78934468       5.82473756       1.73847186      -0.29577176      -0.75923584       0.45413761 
+O       6.99959566       5.71388022       2.36325946       0.31137644       0.48168511      -1.21541230 
+O       1.97886185       0.84765073       2.05103350      -0.94037866      -1.57407756      -0.44840890 
+O       6.92971085       0.68879839       2.01271494       1.60113881      -2.14441966       0.61163245 
+O       2.02641968       5.49574757       6.81363195      -1.20478655       0.91370958       1.82017176 
+O       7.18075736       5.50613358       7.38745417       0.05138059      -0.18458642       0.32583601 
+O       1.61476730       0.67276655       7.43349160       1.39050715      -0.01426718      -2.06062149 
+O       6.86465609       0.43051092       7.18608611       0.76184182       0.55711321      -0.13117530 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290122.50838 pbc="T T T"
+Zr       2.03361041       0.48436678       9.85844240       2.22143920      -1.61281777      -0.75519279 
+Zr       7.22781223       0.57745989       9.92323480       0.77785881      -2.10926489       1.11777002 
+Zr       1.81116936       5.63242590       9.58623052       3.94912123       1.54254781       1.37491392 
+Zr       7.18937338       5.74852725       9.97170110      -1.52515823       0.51084400      -0.04934948 
+Zr       2.40161950       0.21128229       4.50566799      -1.38636712       0.17005766      -0.33866573 
+Zr       7.43937781       0.51575117       4.57372888      -1.66553422      -0.77311013      -0.40971601 
+Zr       2.38333654       5.26742797       4.77697550      -0.37198409       3.15268358      -0.32856394 
+Zr       7.19169487       5.44750342       4.49122111      -0.09831030       0.12355033       1.33287969 
+Zr       2.22545946       2.88099063       2.01513608       1.39030654       0.72660070       1.42918593 
+Zr       7.23291401       3.08354859       2.00819742      -0.48993560      -2.25576462       1.24671944 
+Zr       2.24082576       7.72846461       2.12294201      -1.80864576       1.25116654      -2.16433743 
+Zr       7.44475479       8.25524371       1.98725978      -3.43306092      -0.55486656      -0.40307578 
+Zr       1.99850956       3.01898538       7.43569331       2.34530371      -0.08845974      -1.63716463 
+Zr       7.17874117       3.12186821       7.53629337       2.21614146      -1.49715079      -4.30038822 
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+Zr       7.40142983       8.28989397       7.09801483      -2.40683750       2.89395570      -2.55306946 
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+Zr       4.71169996       2.99442090       9.71736643      -1.48681076       1.17118922       1.42302533 
+Zr       9.84910882       3.21242132       9.98792557      -3.67651747      -2.73745863      -2.25431030 
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+Zr       4.66099811       2.89489859       4.81570222       2.04435746      -0.70678089      -0.95231279 
+Zr       9.89604607       3.03848469       4.79130488      -0.13184711      -0.51112498      -1.48032133 
+Zr       4.78262664       7.87817362       4.61547599       0.34075546       1.18976443       1.81079321 
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+O       8.78600685       1.63780414       3.07970187      -1.51220690       1.35957060       1.88483073 
+O       3.41058211       6.74236577       3.27244604       1.84685940      -1.66602778       0.17883402 
+O       8.27532389       6.77225607       3.05728533       3.19117385      -1.77703542       0.78340967 
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+O       6.08172749       1.51509359       0.99499785       1.63637173       1.96294615       0.54278055 
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+O       5.82851946       6.81809365       1.07961266       0.81056011      -0.54336986       0.96616870 
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+O       8.45418704       4.12238679       3.54499819       0.52437051       0.84769944       0.40866222 
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+O       8.50315855       4.68483646       8.74873308      -0.98522113      -2.84135857       1.45384993 
+O       3.20718777       9.41511291       8.71732290       1.47526738      -0.09882063       0.04804305 
+O       8.58985331       9.71608447       8.51620479      -1.67595344      -2.59322633       0.58646941 
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+O       5.96659906       9.31852383       0.39026024       1.11969887       0.47435671       1.15136227 
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+O       1.10906855       4.14183801       5.69435739      -0.94450517      -2.04264362       1.25994434 
+O       6.08836903       9.25433371       5.58798688       1.54552654       0.58629208       0.61520658 
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+O       5.90339262       4.20623281       3.30020766       0.75197909       1.09257445      -0.61322541 
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+O       6.33828106       9.53317800       3.03164961      -0.76798228       0.88523292      -0.42857339 
+O       1.06933312       9.22532108       2.98191957       0.32131070       0.71700439      -0.21473041 
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+O       0.67110963       4.18752297       8.32613587       0.73804876       0.93852791       0.76639963 
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+O       0.88057665       9.49690777       8.18306811      -1.03410006       0.08667926      -0.40820015 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290121.65973 pbc="T T T"
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+Zr       7.20604368       0.58745757       9.93393397      -1.78586636       2.17306291       0.01952330 
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+Zr       2.23199120       0.16380820       4.53992513       0.46895228       2.55780698       1.56456292 
+Zr       7.40308201       0.57661154       4.52892031      -0.28191289       0.74982849      -1.10601915 
+Zr       2.41064493       5.31479833       4.73117282      -1.56407500      -0.41405092       1.27002324 
+Zr       7.15714110       5.37599034       4.56423206       0.61587514       1.72776493       0.51151352 
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+Zr       7.28273468       3.10366546       7.40097568      -1.23102162       2.09267714       0.32047072 
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+Zr       4.72983629       2.86158481       4.81105016       1.96736603      -1.24670680       0.83849169 
+Zr       9.89270762       2.93327325       4.74128588      -0.62748200       0.11449756      -1.13541911 
+Zr       4.78033295       7.99370109       4.65976785       1.35453391      -1.43381248       0.92640193 
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+O       3.30189066       1.44203565       0.51525108       2.65450384       1.37324178       0.19571455 
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+O       3.18278130       6.59671879       0.53539767       1.36026128       0.38881822       1.50208827 
+O       8.29455788       7.11323473       0.40827668       0.68433293       0.94616733       1.30050294 
+O       3.57793101       1.49849644       5.63741902      -0.20902660      -1.31481907      -0.08137644 
+O       8.39547230       2.09292812       5.97270110       0.92455555      -1.13991390      -1.30190873 
+O       3.65217089       6.53020609       5.70527943       1.02665010       1.45713613       0.10367400 
+O       8.66164920       7.20826771       5.85687540       0.59127374      -1.92481456      -0.08577341 
+O       3.28120015       1.52148537       3.18601367       1.41663211      -0.25685941      -0.74247125 
+O       8.47026978       1.71605156       3.29266948       0.64757054       0.44673947      -1.05157545 
+O       3.36658617       6.47107593       3.18587439      -1.88718061       0.75671826      -0.36612727 
+O       8.52864032       6.73510382       3.12863172      -1.62179531       1.81868875      -0.28715839 
+O       3.43681308       1.82454346       8.05682870       1.70070023      -1.61913098       2.05674687 
+O       8.60991561       2.05737049       8.56551548      -0.48599954      -3.80528005      -1.25883444 
+O       3.21767518       6.85577638       8.39601260      -0.44900629       0.28456527      -0.50965648 
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+O       1.00025251       1.73118108       1.10556598       0.32433338       1.30163962      -2.45766723 
+O       5.89987296       6.78807343       1.17672984       0.09391198       0.48207523      -0.99578872 
+O       0.68922146       6.60587459       0.90343652       0.07782939       3.03291339       0.93190590 
+O       6.04596824       1.86369772       6.30498521      -1.09590687      -2.78352677      -1.24259124 
+O       0.93221792       1.69379445       6.23822999      -1.47568773      -1.40055505       0.19460463 
+O       6.16821469       6.86908577       6.30018800      -1.29257477      -1.05822127       0.31297680 
+O       1.29122129       6.55597486       6.39391592      -1.07831509      -0.80595661      -0.51387926 
+O       6.09517373       1.85722861       3.48462420      -1.59517814      -0.40901540       0.85018008 
+O       0.64520580       1.43557588       3.76500865       1.42680394      -0.28629188      -0.66292891 
+O       5.71610587       6.64130592       3.59035760       1.27183649       1.44401366       1.80346980 
+O       0.74429953       6.70143242       3.73451758       2.86849782      -1.83876052      -1.24880442 
+O       5.99531703       1.84726992       8.67566653       0.02188617      -1.65942508       0.36967643 
+O       0.83579378       1.81518884       8.85645283       0.98769571      -0.24112502       0.72655682 
+O       5.43597847       6.41719989       9.06004210       0.31463774       2.46219197       0.32440042 
+O       0.37261000       6.87737736       8.58295733       2.77547723       2.20463171       3.00265754 
+O       3.49622986       3.92320524       1.12417623       1.92540253      -0.51212137      -1.55422228 
+O       8.58966390       4.43304065       0.92494836       0.11365716       1.10269894       1.47635835 
+O       3.50084180       9.10817210       1.25806581      -0.84630062      -1.34789501      -1.88266113 
+O       8.43788505       9.68434122       0.70163835       0.98054371      -1.85060350       1.02454772 
+O       3.53545355       3.92653468       6.15441590      -1.09582518       2.03889197       1.74592263 
+O       8.55075230       4.69158991       6.02784027      -0.88161771      -1.96760423       0.96724937 
+O       3.56676129       9.29913033       6.19973300       0.86392101      -1.14896398      -1.06322827 
+O       8.83424036       9.46688008       5.94531942      -0.99862128       2.52502879      -0.54104929 
+O       3.76411954       4.09874738       3.72507417      -2.25300086       1.88574081      -2.35911094 
+O       8.68742534       4.24749851       3.58057580      -0.13355247      -0.72676272      -0.02175693 
+O       3.61148087       9.23263490       3.55840448       1.60358759      -1.00883516       1.04184130 
+O       8.82322366       9.37029800       3.17218238      -1.57086543      -1.09600089       1.07173839 
+O       3.12238385       4.25548941       9.00495480       1.44697514       0.09291385      -0.93620887 
+O       8.22520960       4.13056986       9.00638708       0.29709839       2.81091823      -0.95167728 
+O       3.35277997       9.33033314       8.78755964       0.06832449       0.31084177       0.58887053 
+O       8.39054676       9.35800961       8.48885444       0.10660626       3.15199185       1.53477550 
+O       6.13793633       4.23298911       0.50035612      -1.95236872      -0.44828871       1.25268523 
+O       1.19099075       4.37507820       0.76615436      -1.74337478      -1.42800806      -1.13540590 
+O       5.88570774       9.39926906       0.45753862       0.20601482      -0.45383646      -0.39155076 
+O       0.73921764       9.38650382       0.57238907       0.29084839      -0.37654153      -0.87675129 
+O       5.97787763       4.26800883       5.74983022       0.19710373       0.72107921       0.67140474 
+O       0.99236867       4.02010780       5.74222445       1.06996250       1.92827997       0.51631994 
+O       6.41151464       9.29550453       5.61865749      -2.82304099       1.04668238      -1.55243065 
+O       1.18118668       9.00011035       5.56165959      -1.62932547      -0.40332454      -0.88604162 
+O       6.18451844       4.33943566       3.13882016      -0.81498214       0.07872127      -1.10311637 
+O       1.04322820       4.07028947       3.09545004      -0.34434001       0.24511108       2.45349485 
+O       6.26773145       9.61898629       3.02705552       0.03304185      -1.21742053       0.61009459 
+O       1.25488671       9.20843814       3.11937532      -1.74161141       0.43818120      -1.35560287 
+O       5.76470616       4.25798055       8.45490483       0.20410836      -0.90751142      -1.70875864 
+O       0.87999680       4.26443930       8.61747785      -1.81986580       1.27816255      -2.47899154 
+O       5.84575160       9.14589188       8.14533853      -0.47490859       0.44999147       1.15622572 
+O       0.88184432       9.64179356       8.12324461      -0.37912877      -1.71897229      -0.00818412 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.57887 pbc="T T T"
+Zr       1.92878269       0.42579614      10.00019685       0.38200323      -3.75492862      -0.40401284 
+Zr       6.87023172       0.33023561      10.03088889       1.52707828      -0.57950171       1.36093509 
+Zr       1.74728843       5.62221647       9.78916030      -0.92116451      -2.30648949      -0.36712936 
+Zr       6.83065116       5.16117457       9.67759685      -0.21905459       2.61158814       1.46252941 
+Zr       1.50396439       0.24894497       4.92860701       0.99098794       1.69788737      -0.20654887 
+Zr       6.99051356       0.21222908       4.81152164      -1.69405465       3.77369896      -2.75177655 
+Zr       1.58669893       5.45885585       4.86321577       0.55255265      -1.11930372      -0.41005697 
+Zr       6.55048995       5.53606669       4.97439944       1.35278157       0.55821540      -1.49153615 
+Zr       1.73102352       3.32514284       2.12209304       1.08596114      -1.70109824      -1.92147353 
+Zr       6.57945030       3.16215616       2.15936847      -0.47391048      -2.96543629       1.59656007 
+Zr       1.70875400       8.04156529       1.89593960       1.36051479      -1.10389152       1.26920881 
+Zr       6.68420600       7.95675566       2.16621053       1.14425220       0.07249419       0.11984603 
+Zr       2.04986309       2.74631214       7.59497275      -1.59699049       0.76165055      -2.39221542 
+Zr       7.20168393       2.65775200       7.35995387      -5.98514203       4.68280944      -2.87893037 
+Zr       1.87046391       7.86281136       7.31240318      -2.22224645       3.20952274      -1.13268410 
+Zr       6.73913083       7.87142701       7.41287098       2.63981985      -2.37813354      -1.50805177 
+Zr       4.21524799       0.52036465       2.32929193       0.00383306       1.63516412      -1.31088735 
+Zr       9.41042125       0.48931164       2.30885931      -0.60125361       0.94051544      -0.14309630 
+Zr       4.29183603       5.52545887       2.11930377      -1.51199155       1.96022941      -1.18459620 
+Zr       9.26659198       5.54667062       1.96484155      -0.67159892      -1.35734458       0.32711062 
+Zr       4.54255166       0.26957107       7.15219081      -1.99336774       2.17620967       0.45872330 
+Zr       9.46192014       0.15381518       7.49139625       0.60066499       0.43878829      -1.16982942 
+Zr       4.25872728       5.27216792       7.33003475       1.31863126      -0.24112742       0.53895737 
+Zr       9.45710089       5.26747152       7.30495688       1.53527701       0.83791967       1.63471047 
+Zr       4.34207076       2.54704005       9.90164155      -1.42454858       4.99560121       1.24279953 
+Zr       9.40171572       2.72783848      10.10593769       1.45991482       1.84448119      -0.13670487 
+Zr       4.46935094       8.07649008       9.88303297      -2.08828455       0.14756024      -0.45806558 
+Zr       9.41142415       8.07090487      10.06697221      -1.58268917      -2.72993592      -1.58157775 
+Zr       4.28060368       3.07451950       4.62432309      -1.70256195      -1.89330394       1.17601591 
+Zr       9.13358339       2.95561961       4.69860326       2.42497467       2.72515025      -3.06041334 
+Zr       4.22060448       8.35749545       4.74959439       0.51963843      -4.56675536      -2.25398071 
+Zr       9.37743810       7.78205506       4.56744039      -0.21996470      -0.51024600      -0.73670224 
+O       2.92890559       1.72237931       0.67443172       0.80302604       1.25453078       1.29772504 
+O       8.22829674       1.57193653       0.74836590      -1.40277198      -0.15128366      -1.45437526 
+O       2.82294299       7.07580051       0.12468133      -0.08946053       0.41793253       0.89154679 
+O       7.91829668       6.70500882       0.61831197       0.66371354      -0.24844490       0.18568911 
+O       3.11200006       1.83683493       6.06559875       1.27901923      -0.82676693      -1.68218058 
+O       8.14135277       1.83137656       5.83968660      -0.21732747      -2.24379731       0.82456287 
+O       2.99633828       6.89251246       5.50069240      -2.06480176      -1.26505624       0.22453974 
+O       7.87442702       7.05306617       5.69952463       0.13469774      -1.16126810       0.75537844 
+O       2.88633487       2.12699744       3.10122870       3.16520521      -2.92310334       1.49216340 
+O       8.03428459       1.82909479       3.23430911       0.50503183      -1.05997025      -0.38844311 
+O       3.45817767       7.36486864       2.85602465      -1.88515630      -0.75551648      -0.49870857 
+O       8.10608550       6.77617264       3.03407993      -0.63295452       1.08277396       0.61290812 
+O       3.12159845       1.40645614       8.62342869       0.85162173       1.52793693      -0.64597115 
+O       8.37596917       1.76631333       8.39582952       2.09106619      -3.19742793       3.53253350 
+O       2.97764438       6.57046352       8.04377725       0.95636401      -1.37875726       2.23373943 
+O       8.12628920       6.79953985       8.56712563      -1.14586952      -1.02012210      -2.35264350 
+O       5.46085801       1.73939312       1.04113466       1.39235574      -1.56502305       0.33673562 
+O       0.43142287       2.03332436       1.20303862      -0.67057621      -2.68624881       0.85174981 
+O       5.32947028       6.91981494       1.00904997       0.05636599      -2.12713492       1.58784440 
+O       0.37205890       6.77987487       0.94151804       0.96444421      -0.15224444      -0.03066063 
+O       5.81319541       1.58362415       6.10699348      -0.92937269      -1.79607077       1.24709940 
+O       0.60900293       1.43736874       6.57886430       0.49469994      -0.63272346      -0.71912155 
+O       5.40359017       6.74351367       6.27263070      -0.04716838      -0.88563168       1.49934442 
+O       0.41451867       6.66985913       6.25662575       0.11999628      -1.44638540      -1.56834104 
+O       5.64037425       2.03325576       3.68115949      -1.51131490      -0.55293822      -0.38705171 
+O       0.44925745       1.52723295       3.78339310      -0.97349894       0.17642091       1.05931349 
+O       5.65216960       7.21607099       3.91493983       1.93182070      -1.98135019      -1.50372936 
+O       0.38617915       6.50835859       3.32353693       1.99924943       1.33044963       2.68022361 
+O       5.55598819       1.71765088       8.73985328       3.38203689      -2.92467657      -1.45098795 
+O       0.46771523       1.31686987       9.21840269      -1.58997979       1.86969911      -1.61150636 
+O       5.54498649       6.74789339       8.82824894      -0.07755738      -0.78101496       0.03907473 
+O       0.41396072       6.74635441       8.72882158       0.69375499      -0.55114022       0.73893602 
+O       2.73437367       4.60738758       1.08518786       1.39876581       1.26862236       0.16359393 
+O       7.81055085       4.05283149       1.08806011       3.56892852       2.59003374      -2.79153779 
+O       3.15197733       9.44658402       1.00566262       0.64020412      -0.26488330       1.46560543 
+O       8.06664367       9.41663484       1.12005638       0.60722151      -1.53275251       0.54065075 
+O       2.79706495       4.34650249       6.37525752      -0.47225375      -0.05639416      -0.57663273 
+O       8.02788746       4.33549336       6.30218433      -1.43797122      -0.47454897       0.21798896 
+O       3.11364062       9.29330399       6.16102539      -1.26579662       1.23490553       1.57891734 
+O       8.03547702       9.55653339       6.10141617       2.14318836      -2.15326864       4.80514575 
+O       3.10178863       4.44095369       3.64223882      -0.80497697       1.86767589       0.46582318 
+O       8.10215113       4.45719433       3.82566185      -0.34475730      -0.89396012      -0.70776965 
+O       3.30856628       9.74964454       3.78486576      -3.22802819       2.04533683      -0.16507453 
+O       8.34207433       9.23050643       3.70653118      -0.87378531       1.40367209      -1.15232307 
+O       3.17148850       4.12545336       8.93101315       0.74478937      -0.47374565      -0.16228341 
+O       8.34561363       4.24158369       8.84278193      -0.01756270      -1.07307848       0.42044125 
+O       3.08587822       9.31903412       8.61472781       1.23599549      -2.23678980       1.06734165 
+O       8.30805339       9.31208673       8.98924262      -2.58698296       2.21925935      -0.75666614 
+O       5.27547840       4.20915421       0.70556718       0.92919695       0.04548529      -1.05677202 
+O       0.47249954       4.34038943       0.57214298      -1.95531140      -0.07383436      -1.45805969 
+O       5.68791091       9.11437326       0.68229286       0.08274483       3.10542759      -0.88285920 
+O       0.60822413       9.15869935       0.61403985      -0.01924050       3.02156188       0.42446283 
+O       5.27809571       4.08608856       6.00304552       1.20447854       1.36598934      -3.12000023 
+O       0.32101379       4.08230277       5.71409967       0.59308331       1.28876114       0.00751245 
+O       5.61739572       9.15609404       5.88260537       0.69793389       1.25981402       1.13466051 
+O       0.36105606       9.02925142       5.77058193       0.75917310       1.72837193       1.60193364 
+O       5.65797802       4.61604230       3.14494653      -0.47020681       0.30284756       2.18949662 
+O       0.37209382       4.10947937       3.09774620      -2.50313027       1.68172334       2.76920890 
+O       5.76645305       9.64211075       3.29184327      -0.47022524      -0.47819030      -1.17007261 
+O       0.58476463       9.26497962       3.33534431       1.29472382      -0.81491204      -1.52952612 
+O       5.80606907       4.06724022       8.16441062       0.37036599       1.11642994       2.59156844 
+O       0.76592124       4.05050500       8.26160507      -1.71366059       1.19268479       0.53907421 
+O       5.79206160       9.32931156       8.34382748      -1.03022490       1.39665834       1.88510942 
+O       0.58395022       9.15256254       8.35905950       0.68659988      -0.81653921       0.17652784 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290121.62563 pbc="T T T"
+Zr       0.42164526       0.01078082      10.20954151      -1.90755796       1.09894251       2.10544475 
+Zr       5.63786627       0.30823956       0.10108659       0.50575973      -0.73256340      -1.82103410 
+Zr       0.65570389       5.13680706       9.88144537      -0.96106382       1.83029654       3.19338603 
+Zr       5.42186850       5.17930170      10.10680448       2.64306978      -0.05731787       1.45688575 
+Zr       0.72737448      10.08167036       5.15192003      -2.06161987       1.07721547      -3.34572618 
+Zr       5.82228066       0.04020394       5.31368218       1.09921117      -0.31866996      -2.79139186 
+Zr       0.76259351       5.26799778       4.99969616       0.97069794      -1.34571850      -2.09280201 
+Zr       5.61741702       5.41970904       5.01190296       0.76641029       0.24552583      -2.82079608 
+Zr       0.78522810       2.51082605       2.29710316      -1.06504733       2.87468330      -0.23681995 
+Zr       5.69400534       2.49366776       2.60878285       1.20102067       0.31760280      -0.18946391 
+Zr       0.25152923       7.35103287       2.28704986       0.05176146       0.26926026       0.84728609 
+Zr       5.40175277       7.64467624       2.23046162       1.04056951      -1.61698706       0.34889441 
+Zr       0.50004545       2.75010835       7.58656527       1.54473301       0.47839080      -1.01854310 
+Zr       5.69531912       2.72592861       7.45628901       1.01762251       1.11901966       0.23592676 
+Zr       0.59771067       7.96015955       7.61903728      -2.13945983      -2.18982731       0.74681656 
+Zr       5.36423663       7.90436301       7.82606950       0.86255531       1.37901010      -0.38901676 
+Zr       3.23533445      10.11393193       2.41847409      -1.60210203       0.36735312       0.72730226 
+Zr       8.27910984      10.04783115       2.69984497       0.25276271       0.83584870       0.99194091 
+Zr       2.95606973       5.04047000       2.36690555      -0.24394173       0.93538058       1.42505044 
+Zr       8.13989826       4.88757098       2.75686128       0.05822444       2.35827126      -2.09007483 
+Zr       3.00651039       0.38164604       7.66265366       5.08498304      -3.59522787      -3.20139987 
+Zr       7.94844776       0.36470429       7.95777608       2.24088702      -2.35568877      -2.87043632 
+Zr       3.36082385       5.29941380       7.38894642      -3.03499323      -0.68551644       1.09752450 
+Zr       8.20636630       5.42170394       7.78450891      -2.27873814      -2.71285119      -0.28421640 
+Zr       3.04878050       2.55288591      10.04935421       0.51307161       1.29383354       0.05156289 
+Zr       8.20461794       2.85589641       0.00480342       0.32274387       0.69493199       0.00331116 
+Zr       2.95447075       7.86252098      10.17560592      -1.58903288      -0.88800774       0.18935358 
+Zr       7.95147596       7.86476821      10.24522051       1.57496311      -0.70278482       0.49504413 
+Zr       3.24795036       2.58350739       4.97180021      -2.21855292       2.02034264      -0.67676075 
+Zr       8.29328463       2.64855872       5.23758855       0.45426333       0.76779497      -1.65413788 
+Zr       3.22300908       7.93324698       4.95054798      -1.11518117      -1.10521340      -1.10528519 
+Zr       8.39993207       7.63225439       5.28201805      -2.75246246       0.26662821      -3.00845451 
+O       2.05265936       1.24609034       0.70072981      -0.34660058      -0.23455226       1.30660007 
+O       6.98961585       1.40020960       0.90078159       1.85366514       1.48043186       1.19083130 
+O       1.38801603       6.48606346       0.88785251      -0.23064654      -0.04964655      -0.43569209 
+O       6.47909134       6.82049448       0.62851756      -2.27538448      -1.67045103       0.63458031 
+O       1.88402670       1.30067652       6.04744768      -0.22436170      -1.24213298       0.62989109 
+O       6.91583574       1.39328431       6.29158737       0.46358047      -0.84253383       0.17219495 
+O       1.77784584       6.42491366       6.13871397       1.28771106      -0.29358755       1.38033362 
+O       6.97084314       6.26717786       6.04401719       0.97184927       1.14291824       0.94718079 
+O       1.79181718       1.45778045       3.55128679       1.52809870      -1.58506833      -0.00949990 
+O       6.69571088       0.96628776       3.65637779      -0.51494151       3.48792165      -1.63083512 
+O       1.74574996       6.37246347       3.49311433      -0.02689716       0.45361756      -1.10061708 
+O       6.75153821       6.78706527       3.59175013       0.08005908      -1.52434062      -0.89840179 
+O       1.74597400       1.25799477       8.61453931      -3.78618917       4.00742030       2.42658239 
+O       6.85965701       1.71804431       8.76016792      -0.59185012       1.86456132       1.90705063 
+O       1.73345858       6.68784589       8.74514399       0.29987426      -1.66849229      -0.91074911 
+O       6.69083318       6.43777517       8.57701926      -1.69610611       2.37305304      -0.01946606 
+O       4.61030747       1.24891624       1.55692952      -2.08712839      -1.35617633       0.32981045 
+O       9.78170721       1.28377309       1.48268392      -1.65643419      -0.70778823      -0.25269356 
+O       3.75426924       6.50113495       1.29226449       3.19457598       0.16330617      -0.54567424 
+O       8.78852441       6.43840053       1.49140737       0.30246327       0.82491991       0.67086133 
+O       4.39410967       1.57818433       6.48882841      -0.83825366      -0.20019324       0.82060830 
+O       9.36978098       1.58238991       6.72931921      -0.28754102      -0.51012583       0.49385957 
+O       4.19089693       6.81670335       6.35194484       2.10370714      -2.08516515       1.85920387 
+O       9.38321182       6.60819849       6.78401715       1.88273695       0.92387328      -1.23884767 
+O       4.28473716       1.23566468       4.09971312       1.25423141      -1.82046340      -1.32249320 
+O       9.30795154       1.22531962       4.21342648       0.94829042      -1.74851115      -0.65786292 
+O       4.17826743       6.44341123       3.73125215       1.01302804      -1.03747514       0.88703057 
+O       9.44773052       6.23192319       4.04977339      -0.62844289       0.70192724       0.18223778 
+O       4.43150072       1.29162383       9.02821312      -1.63688601       1.57435730      -0.28413255 
+O       9.30769967       1.24751499       9.27707831       0.25146425       1.90487392       0.60419238 
+O       4.12585944       6.48644597       9.13673272       1.49479419      -0.72689666      -1.62374618 
+O       9.24094113       6.42627234       9.32890208       0.01942147       0.92954741       0.02346566 
+O       1.95894872       3.95022820       0.92366445       0.02501983      -1.55667266       1.47553198 
+O       6.90337730       3.80144050       1.46502693       0.33608340       0.89088668       1.15056151 
+O       2.11070077       8.80867445       1.41199081      -1.83376343       0.71629885      -0.47257381 
+O       6.83231714       9.17386001       1.38545419       0.25646860      -1.15607768       1.13524126 
+O       2.10005746       3.60630795       6.48361394      -0.91689528       2.20959664       0.48636525 
+O       7.12128992       3.89269432       6.57509971      -0.82122589      -0.67440616       2.20319075 
+O       1.84455107       8.75885609       6.39869941       1.20355693       2.53541914       0.51339585 
+O       6.74761606       8.85679544       6.60858218       1.26393740       0.10315768       0.91670355 
+O       1.82046176       3.91717843       3.58380561      -0.23575830       0.05497717       2.18365422 
+O       6.89271403       3.96551202       4.15030637      -0.82641228      -0.29399983      -0.73601626 
+O       1.91606270       9.03324429       3.83961219       0.29932384       1.09576400       1.26720765 
+O       7.37238421       9.15885617       4.33517895      -0.67985496      -0.85431103       0.31516816 
+O       1.88973305       3.95806124       8.99316510       2.06976987      -1.31018116      -2.33410696 
+O       7.30229863       4.31190192       9.41358889      -1.72839138      -0.89423929       0.55144460 
+O       1.50420947       9.06097059       9.07836050       2.28551881      -0.17884810       0.23299630 
+O       6.65070244       9.29579774       9.08592641       0.20297611      -1.65940298       0.61099156 
+O       4.53864058       3.39810541       0.65666356       0.25242695       2.57559081       0.19272956 
+O       9.61490975       4.02705558       1.01207555      -0.73690629      -1.18711786      -0.60901834 
+O       4.48733256       8.93478769       0.79333730      -0.65232369       0.03717055       1.92926654 
+O       9.33401759       8.97134788       1.10912373       1.06274968      -0.54285899      -1.61408444 
+O       4.42669025       4.13245314       6.09978259       0.27546439       0.01827024      -0.15081737 
+O       9.59367869       4.08588013       5.80405455      -0.53426878      -1.80022625       3.28481142 
+O       4.39042819       9.26576093       6.33510279      -2.28354011      -1.05953158      -0.56149754 
+O       9.41697040       9.01842007       6.17977583       1.11305270       1.14895332       1.00393858 
+O       4.35740278       3.80203857       3.40504092      -0.34224094       0.38495367       0.16082213 
+O       9.35071770       3.63668367       3.42933413       0.84226061      -1.77414358       0.13989081 
+O       4.42243640       8.85702313       3.53635262       0.87365516       1.90101282       0.03959385 
+O       9.65333435       8.75187787       3.63589446       0.08690338       0.31297949       0.10318457 
+O       4.72452795       4.06982129       8.60896070      -1.74542556       0.10738063      -1.28145804 
+O       9.53343969       3.96543919       8.71838738      -0.25321286      -1.17930597      -1.53344979 
+O       4.03268748       9.11442980       8.84445323       0.00966242      -1.49166232      -1.11274537 
+O       9.23834199       9.07529142       8.74331168      -0.22605508      -0.93251282       0.65390374 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290122.4458 pbc="T T T"
+Zr       4.30896777       0.86134722       9.45437170      -3.66951027      -1.19996185      -0.13039462 
+Zr       9.01758943       0.88885066       9.34398341       0.42741177       0.62006123       1.94686093 
+Zr       4.02740563       5.99700816       9.12095823       0.93387386       1.53483859       1.99785086 
+Zr       9.24020738       6.16552168       9.18540624      -1.14664734      -1.17398939       1.64293107 
+Zr       3.93726859       0.93907087       4.00934332       0.12219354       2.47165676      -0.50846372 
+Zr       9.16263475       0.77004915       4.17644121       1.84354659       2.93749555      -1.31123686 
+Zr       4.15576289       6.16702852       4.08426660      -1.58580636      -2.38194564      -2.25832753 
+Zr       9.32518787       5.96973955       4.00544212      -0.59717647       0.76667308       2.66273105 
+Zr       4.41544462       3.38652275       1.57977167      -2.83010812       1.82290152      -0.34308119 
+Zr       9.32262084       3.36378877       1.65592791       1.04514899      -1.48236563      -1.06379458 
+Zr       4.19857116       8.55445886       1.69661833      -3.01060130       0.46832676      -2.05113368 
+Zr       9.33323064       8.43864679       1.59876047      -0.49847262      -0.62321316       0.60487419 
+Zr       4.19659672       3.34878404       7.10687792       0.69746745      -0.92212051      -1.79741898 
+Zr       9.12580528       3.43986194       6.55949425       0.33358604       0.50584356       0.44052616 
+Zr       4.10838813       8.62916336       6.84580735      -0.03933080      -0.13489388      -0.08596252 
+Zr       9.23252680       8.63078912       6.89134763      -1.33648656      -0.71609082      -3.81457674 
+Zr       6.54835820       0.82304356       1.55989699       2.75865256       0.54182212       0.55321898 
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+Zr       1.70699520       5.91869953       1.48338479       0.50577709      -0.54995715       1.58907901 
+Zr       6.58151475       0.73999088       6.78444902       1.58067350       1.18196042      -0.33117541 
+Zr       1.52318386       1.02518386       6.95925353       2.25540613       0.79284027      -1.17729178 
+Zr       6.56852733       5.86750861       6.47224683       1.23279015       0.27870011       0.37697385 
+Zr       1.65311868       6.03118798       6.44934578      -0.71433673      -0.53630113      -0.27336629 
+Zr       6.68207565       3.53961777       9.37692754       0.86964816       0.33940538      -1.56735842 
+Zr       1.52533893       3.65958018       9.26432163      -0.71340153      -0.81104833       0.57276014 
+Zr       6.64936016       8.42798178       9.36574103       0.17844004      -3.41871987      -1.03249284 
+Zr       1.43625250       8.42816278       9.26434931       3.87088120       2.24247886       1.25353465 
+Zr       6.69959352       3.15672794       4.24845820      -2.20444801       2.03272534      -0.66428751 
+Zr       1.66474658       3.39318437       4.22403829      -1.37257298       1.62014424      -0.42397328 
+Zr       6.73702921       8.62952356       4.21854683       1.32593428      -1.49415751      -0.05378543 
+Zr       1.60851870       8.62859620       4.38627495      -0.29905884       0.89607168      -2.28883162 
+O       5.51103240       2.10294273      10.35204003       1.96480302       2.20163439       2.18831711 
+O       0.53281571       2.20649681       0.03067368      -0.77839647      -0.14513577      -1.83500759 
+O       5.39755176       7.26461882      10.26936301      -2.11211029      -0.90874862       1.51788618 
+O       0.33259341       7.43699879       0.05137158      -1.72186937      -2.76519651      -0.30220594 
+O       5.28579653       1.72389522       5.31507272       0.40559554       1.11519730      -0.18287359 
+O       0.13547492       2.25157792       5.03615843       0.31822300      -0.24756219       0.57821822 
+O       5.49116841       7.22709609       4.93202098      -0.11386905      -0.92522851       1.84443778 
+O       0.34892556       7.36773694       5.33665191      -0.27589255      -0.83477719      -0.78249729 
+O       5.42377150       2.06071259       2.73745777      -0.14669131       0.57363751       0.07499762 
+O       0.42364396       2.01302830       2.53340004      -1.04965649      -0.26131910       0.74159757 
+O       5.20912825       7.12514005       2.52091018       1.94488555      -1.07099291       0.17979942 
+O       0.37982771       7.05853634       2.64697252      -0.13710418       1.51285311      -1.48690587 
+O       5.63194862       2.07378456       7.90303758      -2.95781385       3.24425365       0.32372574 
+O       0.44954184       2.51141475       7.62073894       0.80028592      -1.85361180       0.86152967 
+O       5.49506589       7.24471471       7.92318829      -1.46755424       1.08600452      -2.86428770 
+O       0.30369610       7.35412065       7.76005226       2.24777655      -1.80095549       2.32793019 
+O       8.01362997       1.96186645       0.64713694       0.74273692       0.98496864      -1.17014261 
+O       3.19183287       1.98710711       0.57247506       0.61413984      -0.31195685      -0.10733773 
+O       7.88882281       7.34977161       0.40041600       1.04075607      -0.39628577       0.30848415 
+O       2.75799025       6.97926094       0.23050603       0.40241313       0.29838524      -0.77545875 
+O       7.69077707       2.21183034       5.65338691       1.03930460      -0.95021912       1.26934673 
+O       2.78852156       2.61141195       5.89530482      -1.47280066      -1.69212414      -1.44551802 
+O       7.94240177       7.39191301       5.55399960      -0.67736584      -0.16074931       0.43742570 
+O       2.81588233       7.49615747       5.48556981       2.90072120      -1.35420679       1.77292378 
+O       8.00763382       2.18749781       3.18288899       0.53704927      -0.59875235      -0.68376727 
+O       2.74106352       2.45766653       2.89144731       2.23778828      -3.08386638       1.88725859 
+O       8.16012080       7.05858787       2.84067949      -2.49258144       2.51137476       0.26239729 
+O       2.64703873       7.41645250       2.96611482       2.07363568      -0.68474302      -0.22065857 
+O       8.01149771       2.18450698       8.23830413       0.77940324      -0.43844027       1.11162728 
+O       2.91323448       2.33004096       8.53988676       0.72450396      -1.39201456      -0.75553895 
+O       7.95987716       7.26306347       8.11256130      -0.40620732       0.15445502       0.32480143 
+O       2.84612220       7.40042740       7.92896096      -0.68905526      -2.22444206       1.75787136 
+O       5.49583267       4.66226160       0.46438264       0.58137521      -0.10657016      -0.32236707 
+O       0.43231571       4.63794714       0.53083434       0.11960849       1.09207442      -1.02481614 
+O       5.34267077       9.84081511       0.57901142      -0.93536115      -1.01428320       0.27797406 
+O       0.47783373       9.75619873       0.31390766      -2.10349769       0.44092720       1.07804676 
+O       5.26891134       4.52426189       5.62261887       0.14480236       0.26168260      -0.55234676 
+O       0.27070145       4.62146303       5.54142487       0.66251352       1.74277256       0.65407004 
+O       5.62544221       9.44605909       5.79416956       0.27419662      -0.00490928       0.43771539 
+O       0.54426347      10.01359439       5.67249325      -1.19316869      -0.67362706       1.17879623 
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+O       5.26515386       9.85925257       3.17490387       1.36888823      -2.15302393      -0.39315683 
+O       0.16882329       9.58097774       3.34687839      -0.30613308      -0.99258135      -2.92421830 
+O       5.34820710       4.81697120       8.06889458      -0.11786873      -1.03320558       2.45385876 
+O      10.12891050       4.74505805       8.04660499       1.10867407       1.62515572       1.76783150 
+O       5.77579371      10.00740738       8.58845355      -1.29277131      -1.02484772      -2.49662518 
+O       0.41482841       9.90107099       8.13728599      -0.39922248       0.38341287       0.87333397 
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+O       7.63830305       9.76120114      10.29889388       3.69399724       2.91881418       2.56740207 
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+O       8.11014363       9.76312827       5.25179801      -1.21333606       0.11560500       1.94440479 
+O       3.01512886      10.03810537       5.35519409      -0.70966971      -1.03613608       0.89375549 
+O       8.00098996       4.56533092       2.48411650      -0.16080438       0.12944534       0.15410269 
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+O       3.16513227       9.94528502       8.01235830      -1.10481288       0.10729532      -1.91040113 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290123.21389 pbc="T T T"
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+Zr       2.43537545       6.55216967       3.29019895      -1.76578097       0.65530878      -2.40461151 
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+O       6.07251019       3.01544874       1.48521052      -0.57744608       2.03193699       1.38277786 
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+O       1.56280228       7.92332003       6.91803441      -2.71791262      -1.19778645       1.32680930 
+O       6.51382665       8.10855972       7.06054684      -1.62715114      -1.14876941      -0.91448879 
+O       8.91815015       5.37828249       9.66801739       0.27622865      -0.74513995      -1.01762705 
+O       3.77159189       5.33053233       9.38955469      -0.17170877       0.27799438       0.35421064 
+O       8.99869968       0.28657027       9.56245316       0.74204516      -0.17777040       1.19895335 
+O       3.96702812       0.12949538       9.84154723       0.22291573       1.53201411      -1.56560975 
+O       8.78483907       5.70593138       4.37248717       1.86253678      -1.66606240       1.35519341 
+O       3.94880010       5.51345180       4.25083500      -2.53500861       1.60619090      -0.28586425 
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+O       3.40992865       5.84134474       1.44864091       0.24769130       0.73099105       0.84391250 
+O       8.76605298       0.21853560       2.14785419       1.77065438      -0.00584417      -3.72884426 
+O       3.75399138       0.82868065       1.91885306       0.49483324      -1.11806738      -1.34991792 
+O       9.14243693       5.50362251       6.88067156      -0.01983259       0.65753581       1.23037312 
+O       4.17719256       4.94356761       6.57420488      -0.60848565       0.20602041       1.09070120 
+O       8.67852433       0.73184527       6.84705048      -0.32717117      -2.32171630      -0.37897488 
+O       3.83132147       0.22519749       6.97787299      -0.91362584      -1.43084385       0.23274147 
+O       1.21298076       5.60573820      10.04991271       0.37004853      -1.30258556      -0.56368601 
+O       6.18630780       5.30426750       9.99115895       0.68349999       0.51837182      -1.20583863 
+O       1.54317481       0.32027784       9.92011366      -2.65267569       1.98805161      -0.56759011 
+O       6.59822058       0.34359739       9.97118895       0.24906790       0.05775304       0.10891946 
+O       1.13703962       5.47103377       4.76519424       1.62325951       0.22794322       1.44513642 
+O       6.32621333       5.29972907       4.87099728      -0.77211491       0.64476602      -0.98708205 
+O       1.21153257       0.38765377       4.84227369       0.00950310      -0.30022830       0.33124150 
+O       6.12866608       0.41254986       4.71069685       0.84993401      -0.66895174       0.29815878 
+O       0.92658673       5.35008583       2.20460841       1.21985444       1.62515180       0.16761431 
+O       6.05421792       5.79007944       2.23606927      -1.12172692      -0.48619949       0.49436882 
+O       1.32260088       0.53302742       2.28057831      -1.90901078      -1.45847038      -1.78808995 
+O       6.22736253       0.59926388       2.05024847      -1.04264694      -1.72701845       0.27800956 
+O       1.72965527       5.32908238       7.66003540      -1.13388072      -0.61071272      -1.34463351 
+O       6.47945372       5.42202743       7.31623136       0.68581409       0.84065672       1.80282520 
+O       0.85585180       0.57982090       7.37880318       2.66761961      -0.58765184       0.75079447 
+O       6.22635922       0.35508428       7.54356313       1.11569312       1.34136481      -1.47700818 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.91437 pbc="T T T"
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+Zr       3.11262221       1.74729822       8.35512246       0.44939816       1.79205268      -0.10965210 
+Zr       7.99952715       6.71672843       8.16236850       3.54853670       0.57985696       0.49640623 
+Zr       2.93499853       6.82579144       8.70677209      -0.19519793      -0.48860217      -3.09183167 
+Zr       7.80712793       1.73785723       3.21926069       4.90740836       2.13582167       1.71129959 
+Zr       3.11709664       1.87538642       3.30539771      -2.71310752       0.57781453       1.17276233 
+Zr       8.07768902       6.58496169       2.92879729       0.42638712       1.44137224       0.44278075 
+Zr       3.07394989       7.04927929       3.36207638      -1.05432734      -0.91383646       0.14828310 
+Zr       7.97022020       4.21264869       0.61297442       2.62985279      -0.13782803      -1.56644478 
+Zr       2.88151548       4.29663999       0.50907105       0.58005379      -0.30451061       0.87298008 
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+Zr       8.27879162       4.38897321       5.64764597       1.17701005      -0.93833197      -0.79768718 
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+Zr       5.47193471       1.71108296       5.75649197       1.96546586       2.42033678      -0.81044913 
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+Zr       0.38851345       4.24110314       3.01242689       0.33351643      -0.09424870       0.29110924 
+Zr       5.30382010       4.17547885       2.81946851       1.41500970       2.31438779       2.97027514 
+Zr       0.26114980       9.59334230       3.17265070       2.72732418       0.24819908       1.35704264 
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+O       9.30626479       3.02300953       9.83819770       0.21442278       0.66807206      -1.60975671 
+O       4.17847025       2.80017599       9.89593900       0.74918272       1.01754578      -0.11813534 
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+O       4.37866134       8.04777339       9.83668225      -1.74790078       0.95309234       0.53556527 
+O       9.53517390       3.34479368       4.51234374      -0.39657153      -1.15418552       0.73530066 
+O       4.43824779       3.17594612       4.61432087      -1.66819970      -0.99926092      -0.40075258 
+O       9.55984209       8.32438061       4.48392151      -3.09601012       1.68123302       1.91893945 
+O       4.36075155       8.11534877       4.71413388       1.23783683       1.01512767       1.02526555 
+O       9.40464339       2.65015123       2.01678222      -2.26053622       1.41062036       0.91611329 
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+O       4.43235642       8.27706695       2.13046560      -0.79752342       0.56704071      -0.73552678 
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+O       4.45141116       2.77816415       7.30439600       1.74226395       2.15481358       0.49419454 
+O       9.17448003       8.07318656       7.15660073       2.14222740       1.15266124       0.38099325 
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+O       6.85155343       8.01204511       9.27960068       1.00979283      -1.88389020      -0.07236049 
+O       1.95605056       3.40095645       4.10589753       0.09902103      -0.61407266      -0.70710174 
+O       6.60005593       2.80154547       4.21717266       0.74696024      -0.30360846      -1.57415872 
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+O       1.86464789       8.07274152       2.06351356       0.34492419       2.42416421      -2.64888527 
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+O       9.38094063       0.62333677       9.46602434       1.08139639      -0.83783102      -1.15561194 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.00542 pbc="T T T"
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+O       2.52037732       7.29141788       5.63886756      -0.90419336      -1.20072239      -0.22738640 
+O       7.82076935       2.34370347       3.28580485      -1.27682297       0.47466052       0.25745749 
+O       2.62551990       2.20455378       3.23323065      -0.70073320      -1.14572240       0.64194604 
+O       7.49052620       7.07929708       3.14538595       0.07509977       2.87044142      -0.73063694 
+O       2.46908415       7.23514369       3.12883374      -0.79326014      -1.12900619       1.60862618 
+O       7.51823525       2.25825352       8.56488614       0.79927383      -2.14474478      -0.59715042 
+O       2.46820339       1.93601221       8.53119580      -1.31298035       0.28297238      -0.99308661 
+O       7.38322210       7.56174263       8.13154734       1.85072201      -2.01204077      -1.57968900 
+O       2.43795995       6.84409103       8.19966730      -0.64286813       1.53082831      -0.11233547 
+O       5.02620002       4.68462962       0.88755120       1.35629931       1.67073213      -1.16674772 
+O      10.12606502       4.50426034       0.33298876      -2.17211118       0.10388359       0.44793330 
+O       4.44258706       9.74464422       0.51982236       3.10798340      -1.54459779       2.30297016 
+O       9.87076913       9.49518848       0.53971992      -0.92276932       0.77689075      -0.58071242 
+O       5.17706950       4.43543171       6.00764161      -0.68533253       0.83546758       0.12085136 
+O      10.04125522       4.71919932       5.50421723      -0.20096521       0.89026263       0.97986344 
+O       4.80652409       9.56419815       5.56812786       0.28192390      -0.65663353       1.31429147 
+O       9.93096862      10.07386284       5.70322473      -2.41330133      -3.29496345      -0.77362793 
+O       4.73275428       4.39833052       3.50513916       2.52812229      -1.50241103      -0.31622827 
+O      10.07331125       4.43668991       3.09555340      -0.16522041       0.81731009      -1.04855252 
+O       5.14827607       9.43223687       3.05419169      -1.28080001       2.69904452      -0.82767660 
+O       0.04528804       9.65147219       3.09873900      -0.79919019      -1.12304284       1.06296118 
+O       5.26006944       4.93234076       8.56828351      -0.36031580      -1.16715925      -0.66112724 
+O      10.07297807       4.78219268       8.11723688       1.52897947      -1.48589269      -0.01507014 
+O       4.84300193       9.53466740       8.30446264      -0.57760884       1.52461946      -1.63294525 
+O       0.00118275       9.49983543       8.16157923      -3.88662042       1.69051462       0.54547758 
+O       7.71688636       4.65440295       0.31953379      -1.50641606      -0.66890696      -1.69493119 
+O       2.38834229       4.52590921       0.11852840       2.49157723       4.45325616      -0.31599574 
+O       7.22987256       9.77330515       0.07572907       0.30112018      -0.77293992       2.58628789 
+O       2.19265803       9.78697417       0.08830341      -1.15979780       0.57273635      -0.22705379 
+O       7.48337421       4.38979603       5.30035022       2.19676429       2.59400282       0.93805755 
+O       2.43049060       4.69173994       5.30281535      -0.26892948       0.10769031      -0.04477331 
+O       7.31808151       9.65261548       5.39629551       1.57710358       0.24109248       0.85159649 
+O       2.15535578       9.85355221       5.41084816       0.73010629       0.17617193      -1.95603443 
+O       7.66363085       4.83326003       2.71223131      -1.19657727      -0.41598356       0.64752112 
+O       2.41176979       4.48994895       2.47885428      -1.06271282       2.44901509       1.79928005 
+O       7.61931358       9.80018207       2.89564851      -0.02393256      -1.04161791      -0.62511200 
+O       2.57290598       9.88566489       2.82179586       0.14552802      -1.01619605      -0.43424414 
+O       7.76540923       4.45701757       8.02412192      -2.77355881       4.65691732       0.24824689 
+O       2.30548638       4.31212913       7.81048291      -0.73339420       2.13580849       0.63621874 
+O       7.53545736      10.05896617       8.16758372       0.69905173      -1.23830647      -1.96701622 
+O       2.11644815       9.57516257       7.73723547       3.72207132      -1.93698878       0.21548772 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290122.67648 pbc="T T T"
+Zr       2.05395778       0.36691821       9.67627087      -1.01888968       1.64624238       3.07022672 
+Zr       6.94881419       0.63715164       9.97067274      -1.05063315      -4.12878651      -2.78083590 
+Zr       1.79353121       5.52968515       9.88800443       1.70803647       1.45380070       3.19840016 
+Zr       6.95819658       5.39413514       9.75810908      -1.04332208       1.01277684       2.44042798 
+Zr       2.13270561       0.33396837       4.81568305      -0.39505672      -0.31880300      -1.98719693 
+Zr       7.08903007       0.62452859       4.44953018       1.17228785      -1.62239769       1.72094008 
+Zr       2.10833941       5.50289424       4.82637788       1.53405527       0.96535650      -3.36425565 
+Zr       7.35501781       5.68285810       4.72622277      -2.18475416      -1.97642843      -1.97720211 
+Zr       2.31736440       2.82167404       2.08823948      -1.14265154       0.78687971      -1.00061186 
+Zr       7.12346655       2.99041485       1.95802610      -0.43591876      -0.65510231      -0.35335127 
+Zr       2.13202988       7.92593865       2.13240161       0.57127769      -1.74854675       0.83670310 
+Zr       6.93225429       7.82835272       1.98951416       0.57170958       5.61764333      -0.60881690 
+Zr       2.00507127       3.09337695       7.18477896       0.35969222      -1.56345807       1.03867718 
+Zr       7.09667964       3.23657025       7.20126849       1.49391200      -1.13680253       0.65116693 
+Zr       1.95733959       8.16064432       7.36172313       1.91136283       0.80156434      -0.98956195 
+Zr       7.20256144       8.16218791       7.20270605       0.43041404       2.61805300       1.35704063 
+Zr       4.49571731       0.25889504       1.93723673       1.30782577      -0.60695987       0.42845040 
+Zr       9.60340682       0.25680618       1.98217109       0.51607873       2.21480056       1.04598469 
+Zr       4.80527668       5.39627675       2.19777074      -4.23648507       0.98034705      -1.48312327 
+Zr       9.86713195       5.39234902       2.41249519       0.82888823       0.40345179      -2.46219334 
+Zr       4.60418189       0.50501639       7.32922484       1.88731255      -0.38088132       1.13350222 
+Zr       9.63163609       0.56984115       7.39161755      -0.72835463      -0.91713489      -1.47087855 
+Zr       4.57232344       5.66475846       7.24050434      -0.20726613       1.41684735      -1.12318902 
+Zr       9.90773549       5.66418584       7.18007397      -2.82284639      -1.09339161      -0.11726631 
+Zr       4.30646657       2.92243276       9.82002963       1.41689823       0.55164648       0.73828265 
+Zr       9.59574186       3.09780705       9.94327110       1.56588112      -0.43188562       0.49269584 
+Zr       4.48880275       7.90604996       9.92082061       0.23129652       1.25010016      -0.99566447 
+Zr       9.39069618       8.06221492       9.89694088       0.46515743       1.95376929       0.54572612 
+Zr       4.70629219       2.93573215       4.87857591       1.92300276       1.61106883      -2.35933093 
+Zr       9.88504968       2.80679457       4.59151996       1.04979908      -1.82206066       0.78928049 
+Zr       4.76485935       8.19348033       4.83375539      -0.91623670      -0.11190554      -3.37122431 
+Zr       9.54563840       8.12596854       4.47698652       1.62884318       2.11573662       0.49982466 
+O       3.33842579       1.51531556       0.51628732       0.51360200       1.67318519       0.04337747 
+O       8.41321780       1.69460978       0.26063147       0.99653561       1.45948447       3.02682379 
+O       3.40177857       6.56145597       0.56076491      -2.46137336       0.46297610       0.18924478 
+O       7.99093172       6.91201672       0.26306124       0.57947307      -0.39936486      -0.02915889 
+O       3.55512815       1.83405809       5.85478090      -1.88223272      -1.51118280      -0.06023369 
+O       8.71974043       1.85318131       5.91258268      -1.06439843       0.68967729      -2.03150511 
+O       3.56681671       6.91574658       5.71825430      -3.39368449      -1.30771107       1.04934500 
+O       8.18499236       7.15696393       5.62435891       1.40784557      -0.70397625       0.17311703 
+O       3.06704320       1.07035928       2.93381919      -1.00051281       1.84645007       1.98315056 
+O       8.28033588       1.76538657       3.06810020       0.74717208       1.09320206       0.04357921 
+O       3.28172549       6.35602358       3.15037263      -0.99687311      -0.09992780      -0.08476672 
+O       8.33461071       6.93261759       2.86077948       2.61411278      -2.57604099       2.78218105 
+O       3.36916859       1.85059574       8.24863499      -1.80316984      -0.88375524       0.26123285 
+O       8.33183724       1.72868039       8.25386270      -1.76803527       1.74954668       0.92978212 
+O       3.36366833       6.83753756       8.32706595      -0.58510722      -0.64541154      -0.93539122 
+O       8.95120314       7.15169822       8.09804339      -2.24433272      -0.40840797      -0.43988763 
+O       5.80728308       1.62872589       1.08614474       0.74862074       0.94304566      -0.24093822 
+O       0.80627090       1.84571578       1.25894928      -1.22285556       0.41329264      -1.04177653 
+O       5.69328187       6.83611536       1.05809521      -1.10470923      -2.57982421      -2.11297197 
+O       0.57645804       6.87885775       1.19581480       0.47866448       0.69960866      -1.28896043 
+O       6.04032564       1.74649782       6.42118738      -0.42322669      -0.16590170      -1.93204884 
+O       1.09796904       1.59188955       6.13095193      -0.47398897       1.03290336       0.92085152 
+O       5.79232457       6.77421795       5.99200951       2.47051867       0.47110375       1.83791536 
+O       1.08244642       6.64758681       6.18951988       0.10662272       1.25241713       1.25627940 
+O       5.76602168       1.64865887       3.50315482      -1.51801564       2.12905657       1.14441563 
+O       0.68616771       1.27101248       3.71123329      -1.12383622       1.39391636      -0.05819255 
+O       5.82524523       6.95494966       3.40896252       0.06870746      -2.31839205       2.47018789 
+O       0.69702257       6.57548959       3.84721518      -0.78768224       1.15890628      -0.13054810 
+O       5.61762909       1.62266383       8.86069809       1.27443514       0.11467983       0.33603781 
+O       0.66132858       1.83359832       8.60883799       1.00480883       1.82631106       1.60887544 
+O       5.80572181       6.63927560       8.80543870       0.36509313       0.10773517      -1.83517706 
+O       1.04534631       7.24110928       8.93545898      -0.73353562      -1.52050457       0.64892809 
+O       3.47618117       4.18241978       0.97340878      -0.53612402      -1.57633755       1.45888160 
+O       8.60973004       4.24080655       1.09269737      -1.94915280      -0.15506502       0.41306581 
+O       3.08164816       9.21537002       0.95423569      -0.43768471      -0.62410857       0.03359829 
+O       8.06355314       9.34047045       0.84864834       0.64682734      -0.04889439       1.28859859 
+O       3.32593920       4.33450220       5.99953912       0.86282596      -0.24239723       2.61482050 
+O       8.29677117       4.57086033       6.28248585       0.95829491       0.79803583       1.23313296 
+O       3.38130894       9.58526313       6.12608719      -0.51890982      -2.15134391       0.89968570 
+O       8.52403022       9.38471637       6.22445435      -1.11552594       0.13753047      -0.46824356 
+O       3.49200384       3.72225681       3.48427466       0.77766083       0.40364292       0.66792678 
+O       8.92675422       4.36387550       3.87788111      -3.14321492       1.20159907      -0.30599073 
+O       3.18607736       8.92523337       3.68801390       0.04060214      -0.27580584       0.16698733 
+O       8.44239485       9.56195721       3.57757116      -0.96839367      -0.69987515      -0.01274377 
+O       2.87632568       4.13516970       9.05619805      -0.53714108       0.21137507      -2.98662426 
+O       8.18360102       4.25987508       8.86744920       0.82645646      -1.38702715      -1.74157669 
+O       3.29460365       9.31251541       8.81589981       1.12862403       0.05189474      -0.88792234 
+O       8.29459312       9.44031945       8.70573220       0.40595275      -0.05406631       0.69834422 
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+O       0.79535151       4.30086240       0.87131590       0.86368667      -0.17230852      -2.53488644 
+O       5.57203783       9.35492233       0.52081000       0.57368746      -0.22281537      -0.01567801 
+O       0.36285754       9.75425191       0.43717822       1.42019000      -2.25230575      -2.56625056 
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+O       5.97052947       9.48202987       5.64324330       0.66690119      -0.06510659       2.18950742 
+O       0.65507733       9.19055154       5.74459610       1.95577549      -0.15765794      -0.27211405 
+O       6.03755531       4.23610441       3.09309455       2.28504917      -0.40795262       0.77889431 
+O       1.17457947       4.28569816       3.26256802       0.64887777      -1.89417853       1.26285358 
+O       5.80187601       9.39662068       3.20420719       0.96621317       0.11118450      -0.42259833 
+O       0.65315681       9.02209199       2.94481189      -0.03883343       0.12473453      -0.26035795 
+O       5.46559137       4.14860160       8.13290877       1.01404638      -0.54947888       0.67640568 
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+O       5.73226480       9.18264866       8.44360065       0.70470541       0.08133278      -2.21774034 
+O       1.05614543       9.63507861       8.29377929      -2.74328583      -0.96478625      -2.50289578 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290122.80581 pbc="T T T"
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+Zr       1.43554031       1.17631162       8.93036032      -2.14737329       0.36054095      -0.92775034 
+Zr       6.44812061       6.46694002       8.65042550       0.98160859       0.56590716      -0.37313234 
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+Zr       9.04690487       6.44543150       1.02051044      -1.33128757      -0.94418853      -1.78838318 
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+Zr       9.00590903       6.46033313       6.18115680       0.42203942       0.73828168      -1.07562536 
+Zr       3.78720314       6.52915114       6.37237202       3.03081514      -1.20310126      -1.48712908 
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+Zr       3.69086817       3.67590329       8.67153960       2.70590510       2.53741396       1.95140437 
+Zr       8.76221836       9.28127118       9.00459881       2.67038504      -1.60986284      -2.47678686 
+Zr       4.04209385       8.96439504       8.87599651      -1.34539171      -1.59079351      -0.44992145 
+Zr       8.83135106       3.97273753       3.53059802       1.85547199      -0.77312177       0.61308783 
+Zr       3.91749791       4.10536083       3.45470093      -1.11293334      -0.83450533       2.06282805 
+Zr       8.87937464       9.14188773       3.39366491       1.14027417       0.17335480       3.00506575 
+Zr       3.81024368       8.90704382       3.63659009      -0.37987909       0.55834471       2.99285335 
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+O       2.66018146       2.57341117      10.09925026      -1.00553150      -1.06632606       2.99234223 
+O       7.88642340       7.89495515       0.01951693      -0.34493598       0.90782132      -0.27020288 
+O       2.72142384       7.71225035      10.19108072       1.84228123      -0.83973258       0.97058081 
+O       7.51569439       2.62177763       5.11845585       0.06231878       0.31380408       0.52546013 
+O       2.38925406       2.54602442       5.14283423       0.13964750      -0.33070889       0.12897945 
+O       7.65299294       7.79643929       5.14199843      -0.25731324      -0.66608832       0.42136284 
+O       2.51494035       7.43406759       5.24240427      -1.83871704       1.24550474      -1.48491215 
+O       7.59357995       2.66190197       2.71930530      -0.06207913      -1.63475820      -1.82062853 
+O       2.74688421       2.60895781       2.42852151      -0.57057012       0.05721310      -0.01636440 
+O       7.76425560       7.76814725       2.45616970      -0.94279554      -1.91172731       0.41626190 
+O       2.67032101       7.76288824       2.52863915      -1.24896990      -2.15917183      -0.51751268 
+O       7.63959308       2.65060604       7.68377828      -2.12499151       0.93375637       0.27900747 
+O       2.33277381       2.67885048       7.85809219      -1.88854283      -3.17416642      -3.59001561 
+O       7.67373068       8.02604390       7.89722387      -0.82974197      -1.33334078      -0.94298547 
+O       2.80343321       7.59156124       7.82415188      -0.39575991      -0.46502982      -0.06690856 
+O      10.07980765       2.53111477       9.76615603       1.13855545      -0.40818754       0.37448575 
+O       5.03975660       2.51856492       9.87823732       0.67604678       0.24754210       0.35677583 
+O       0.32223901       7.63944295       9.73390470      -1.28428645       0.12159262       1.13747105 
+O       5.26557937       7.37455655       9.98622413      -0.16679810       3.93351647      -0.77828073 
+O       9.93883898       2.38999087       4.36685497       0.87917770      -0.33157878       1.71106342 
+O       5.11137944       2.52300978       4.77792790      -0.80723582      -0.39428785      -1.94610466 
+O      10.11008174       7.74972652       4.43300329       0.21266902      -1.22889210       0.94146777 
+O       5.04955691       7.65801285       4.86985405       0.75587697      -0.92174639      -1.75564096 
+O      10.11737932       2.60544984       2.02624190       2.28466465       2.71945236      -0.79788075 
+O       5.16521206       2.76596464       2.06994981      -0.50744399      -0.88478553       0.84058659 
+O       0.03380795       7.67298718       1.86699158       1.40416792       1.65740807       1.29673708 
+O       5.15629321       7.99460952       2.01061678      -0.42364338      -1.28116608       1.42049507 
+O       9.81103016       2.95552861       7.24605296       1.48401525      -0.11467291      -1.79983166 
+O       4.98669117       2.61037517       7.21533260      -0.01794291      -0.06704048       1.26769976 
+O       0.02120493       7.93139658       7.39382858      -0.10739209      -1.11617150      -2.04633851 
+O       5.17198881       7.67106066       7.40680259       0.38492514       1.74543956      -0.12751300 
+O       7.55425796       5.26583452       9.71661470       1.56248378      -0.93409175       1.51845556 
+O       2.42776263       4.91735213       9.63829456      -0.43737772       1.94074716       0.59268145 
+O       7.57288948       0.47046810       9.94625780       0.31464571      -0.97044941       0.40186761 
+O       2.76326127       0.03434909      10.05572118       0.29206164       0.50562760      -0.91478013 
+O       7.70653616       5.16647113       4.60609770      -2.21116102       1.93892647       0.06343538 
+O       1.90602692       5.06172826       4.45271239       4.20345013      -2.82467323       1.12170047 
+O       7.51385113       0.08130036       4.64986929       0.54344106       0.20263798      -0.19209421 
+O       2.37707006      10.13763678       4.81037570       1.81514492       0.44738378      -1.68595100 
+O       7.55982601       5.08870475       2.13583090       1.52284127       1.82128322      -1.00630039 
+O       2.62683472       5.17729589       2.06138882       0.37801999      -0.21541391      -1.54595254 
+O       7.59875595       0.05889304       2.08521914      -0.61493819       1.45136715      -0.14834641 
+O       2.55375626      10.13805138       2.27946245       0.15283552       1.57290686      -1.61510291 
+O       7.74195432       5.22885538       7.01661867      -1.83465542      -0.72708144       2.13180292 
+O       2.73476637       4.87336962       7.00454339      -0.27757140       1.54541046       0.03926838 
+O       7.57649731       0.28425136       7.38141718       0.36720429      -0.34844555      -0.43815598 
+O       2.59598520       9.88752392       7.24929096       1.77085372       1.97136518       2.60735686 
+O       0.01893980       5.11223111      10.09259475      -1.58812626       0.88183373       0.80954721 
+O       5.06249370       5.14857640       0.10091786      -1.61138465      -0.86914931      -1.14677188 
+O       0.16658047      10.14484698      10.23681149      -0.64406578       1.04396993       0.15664433 
+O       5.19588276      10.13448520       0.01423254      -1.15359742       0.27071187      -0.79332201 
+O       9.94304656       4.98180253       5.14720704      -0.71560923       0.54410358      -0.17747337 
+O       4.96688961       4.97526693       5.24846515      -0.62468750       0.49521144      -0.54470695 
+O      10.10358395      10.00777074       5.13719812      -2.97654286       2.17141870      -2.05674764 
+O       5.05178469      10.07732339       5.30641183      -1.50296369       1.73910571      -0.15283487 
+O       0.11569265       5.20792163       2.46467388      -1.89200755      -1.01932687      -1.69303537 
+O       5.14362736       5.38290715       2.55228615      -0.41331259      -0.00332721       0.87090395 
+O      10.03709436       0.27613437       2.33258633       0.96334362      -1.52860299       1.19210735 
+O       4.95350895       0.11525979       2.75535517       0.43086066       1.50656672      -1.66413896 
+O       0.01012473       5.33503838       7.50524882       0.29816714      -1.04126519       0.50146791 
+O       5.29179394       5.01779353       8.05268380      -1.09198319      -1.16154036      -1.93205562 
+O       0.15046344       0.33338742       7.45718634      -0.31951866       0.35002847       2.23909828 
+O       5.08471422       0.32380925       7.91161907      -1.44298749      -2.43244817      -0.65657502 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290119.9492 pbc="T T T"
+Zr       6.02494010       1.27317497       8.82075843       5.73179754       1.48672144       0.99101631 
+Zr       1.28170364       1.49674880       8.79745106      -1.48505316       1.14199019       0.02137508 
+Zr       6.05341520       6.30095886       8.83900525       0.40202437       0.62551287      -0.48163830 
+Zr       1.18573825       6.30919980       8.75038435       0.52663121      -0.11055037       0.68706790 
+Zr       6.31780952       1.27528417       3.50230288      -2.35856836       0.04408436       2.45733545 
+Zr       1.02765629       1.31411349       3.93492566       0.58552895       0.81996874      -1.01676629 
+Zr       6.10947449       6.21185401       3.45341110      -0.56122456       2.08753872      -0.89040774 
+Zr       1.07543291       6.50422122       3.60640899      -1.07103108       0.30241915      -0.26386474 
+Zr       5.98814590       3.64022340       0.78488739       3.44947474       0.42330161       4.12570021 
+Zr       0.92212634       3.83335982       1.25929948      -0.81062281      -0.57668739      -2.11135342 
+Zr       6.34146832       8.84453699       1.02165996       0.03215794      -1.35808919       0.92586575 
+Zr       1.16624478       9.05218845       0.76303752      -2.10923062      -0.13820542       3.88291034 
+Zr       6.10339151       4.00025004       6.03465952       0.06546684      -1.65702282       1.76060329 
+Zr       0.97213158       3.99862647       6.33618504       0.63632197      -0.49814086      -3.22976341 
+Zr       6.18227125       8.91276529       6.13433045      -1.91697756      -0.80362334       1.35432761 
+Zr       1.21389590       9.18296892       6.25112983       1.53125565      -2.24257967       0.56267649 
+Zr       8.63248909       1.19376488       1.14293503       2.44357135       0.85536604      -1.49199079 
+Zr       3.67150186       1.22528709       1.01251688      -0.92124152       0.31076341       2.16499330 
+Zr       8.88563489       6.57453270       1.01955839      -0.12321195      -1.84039882      -0.21203046 
+Zr       3.51901624       6.35523562       0.95890281       2.37204322      -1.81367645       1.68896019 
+Zr       8.52115116       1.29655182       6.47021229       1.26427566       2.36460762      -0.29370232 
+Zr       3.76768499       1.41125764       6.18856608      -1.03847341       0.10501228       0.23719866 
+Zr       8.45861322       6.31793019       6.33685114       2.90349986       0.28383882       1.12234550 
+Zr       3.56097832       6.39650579       6.00783963       1.38370692      -0.50180796       1.36586159 
+Zr       8.69360687       3.84259642       8.92341797       0.24409279      -1.54784172      -1.76385522 
+Zr       3.75872383       3.72638008       8.76460382      -1.23181417       0.76629848      -0.66120359 
+Zr       8.73014834       8.87006957       8.64084799      -0.32910560      -0.76907639       1.26703679 
+Zr       3.60811166       8.94764484       9.11248367       2.49772180      -2.03760591      -6.28616510 
+Zr       8.66990388       4.12130684       3.77215965       0.37639946      -1.06566752      -3.35072984 
+Zr       3.41169765       3.88974002       3.45268302       1.53305148      -0.26461808       1.23281715 
+Zr       8.61502909       8.89306390       3.77178577       3.63801859       1.85018082       0.22295017 
+Zr       3.64249400       8.87979210       3.52594296       1.94053967       0.81735225       0.40665056 
+O       7.37905530       2.21961674      10.30877669      -1.20805933       1.44867894       0.81122236 
+O       2.41273545       2.89123892      10.19397007      -1.17276500      -3.58052188       1.55999490 
+O       7.49876158       7.46006056      10.17145290      -1.60932057       0.14681228       0.14868551 
+O       2.49223799       7.55516801      10.24818136      -3.70870693       2.67085955       0.15026097 
+O       7.70979946       2.99799048       5.09856620      -1.60368582      -1.55984410       2.36178433 
+O       2.07995302       2.52941849       5.36541160       1.64985595       0.58134192      -1.43300392 
+O       7.48517270       7.86513452       5.13970096       2.93813626       0.26479498      -0.64641256 
+O       3.01854196       8.07943162       5.30472854      -3.10708663      -1.02724096       2.02129713 
+O       6.99454743       2.85554708       2.76203299       0.89683579       0.47251334      -1.47022814 
+O       2.16706595       2.49625552       2.59288364      -0.35003871       0.78631373      -0.65616513 
+O       7.45622194       8.02686962       2.57652462      -0.71227916      -3.81081535      -1.34502802 
+O       2.37355712       7.65327160       2.70447846       0.92237570      -0.97230211      -1.62839563 
+O       7.48985959       2.51546196       7.71282173       0.56779067       0.12527556       0.72329006 
+O       2.57390234       2.56725518       7.60813805      -0.00336034       0.26635759       1.46890364 
+O       7.25747316       7.37627095       7.56546410       1.78904912       1.86143074       1.45826510 
+O       2.13691324       7.85510966       7.81986617       1.52067820       0.26735683      -0.26842327 
+O      10.02070468       2.79780800      10.00087589       1.35543231      -0.43360751      -0.52410633 
+O       4.81561994       2.40174288      10.01233231      -0.25612733       0.37833670      -0.23587677 
+O       9.94354946       7.76385733       9.86761530       0.48921472       1.60528414      -1.87929098 
+O       4.70888703       7.56864268       9.93075320       3.08242357      -1.54788652       1.61292257 
+O      10.10713006       3.02470958       4.45032441       1.33107113      -1.46743894       0.51498381 
+O       4.79333163       2.69867400       4.90919324       0.14143663      -0.43008074      -1.15502092 
+O       0.28221137       8.08112157       4.52376896      -0.98782101       0.26614236       0.55767247 
+O       5.17186473       7.56881079       4.72168451      -0.59097682       0.39410716       0.58921379 
+O       9.43400432       2.79494365       2.01256509       0.89472991       1.34276916       0.95659019 
+O       4.63376455       2.52924120       2.09408221      -0.12937071       0.29026291       0.50017503 
+O      10.12523449       7.76513130       1.92536745      -0.58210809       0.59440344       1.05948491 
+O       4.97285472       7.53914075       2.23176544      -0.39406365       0.14512643      -1.52534474 
+O      10.10085186       2.66332523       7.22071665      -1.81150747      -2.18348969       1.85164199 
+O       5.07834849       2.69170638       7.47763743       0.26747688       0.42373596      -1.38774025 
+O       9.87227496       7.79885404       7.17352747      -1.01706365       0.92128067       0.01083254 
+O       5.06144165       7.90199559       7.60070500      -1.94975282      -0.15386982      -0.85714291 
+O       7.47608173       4.79763573      10.08509876      -1.08594249       1.44966881       0.05216944 
+O       2.70245748       5.00425761       9.81474782      -1.90946673       3.70974042      -0.15106234 
+O       7.51652847       9.93458187      10.08567333       0.02350782      -0.10877898      -0.98167942 
+O       2.45926223       0.04012705       9.93958349      -2.06344945       2.86852914       1.97143345 
+O       7.45842148       5.43106099       4.76042610      -1.30538915      -0.35939171       0.75513716 
+O       2.26842108       5.29614814       4.64555765       2.47165247      -0.44535906       1.16961420 
+O       7.76223568       0.30785034       4.76981947      -0.95962631      -0.15571788       0.47294367 
+O       2.54063284       0.19374087       4.82236910      -0.58197538       0.24578959      -0.40803259 
+O       7.29788911       5.32440724       2.08201197       1.18412880       0.61273648       0.25547307 
+O       2.30929995       5.20991538       2.17895552      -0.18105000      -1.42258645      -0.52948612 
+O       7.51718071       0.06865251       2.27986834      -0.49937948       1.05786654      -0.18947587 
+O       2.58030828       9.98042275       2.07532047      -0.37156731       0.77639712      -1.61896270 
+O       7.49865604       4.91302118       7.49533482      -1.00825132       0.89694264      -1.38285480 
+O       2.26307346       5.07536234       7.28351518       1.94232374       2.37171367       0.80119426 
+O       7.17097107       0.19879511       7.42647254       0.88815948      -3.10700896      -0.70776403 
+O       2.30295269       0.18783775       7.54134408      -0.86532491      -0.71063390      -1.53912191 
+O       0.27128206       5.43721528       0.06262453      -1.04282013      -1.31245553       1.48934811 
+O       4.93455275       4.94846373      10.22350046       0.72080061       1.88112610      -0.21773100 
+O      10.06304599       0.23223960       0.03943187       1.39891050      -0.78085091      -0.79789651 
+O       5.04297234      10.07596042       0.14184800      -1.79746481       0.74152697      -1.66979888 
+O      10.07878063       5.31236493       5.26284412      -2.57503215       1.46471408      -0.32021099 
+O       4.81412589       5.11180237       4.98359669       0.22918470       0.30013316       0.29933544 
+O       0.01069454       0.26581789       5.35889799      -1.22225470       0.89634503       0.78402179 
+O       5.12205400       0.07543494       5.19121684      -0.04064716       0.49095424       0.21239853 
+O       9.90614878       5.46094752       2.54879483      -0.72992470      -2.12224143      -0.04071427 
+O       4.81811901       5.05346827       2.51940737      -1.86876089      -1.52304884      -1.47600785 
+O       0.11544965       0.13361273       2.53249660      -1.42149535       0.03152604       0.61282624 
+O       4.98489677       0.01475897       2.62429736       0.92368536       0.72379951      -0.94973163 
+O       9.95225532       5.20833873       7.89095477      -0.66836545      -0.05603523      -0.57033064 
+O       4.87121120       5.13535495       7.56693779       0.19150431       1.67994899      -0.41846137 
+O       9.65617562       0.42010106       7.99706989       0.31445626      -1.38665532      -0.86482538 
+O       4.74672633       0.40011563       7.86192436      -4.34356421      -3.85414595      -1.81100993 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290123.35416 pbc="T T T"
+Zr       2.04845625       0.45967497       9.85467845      -1.02948084      -0.78074763      -0.46245906 
+Zr       7.21946620       0.57657218       9.92998167      -1.18168503       1.54482315      -0.16494249 
+Zr       1.76956276       5.76111031       9.66425079       1.32627951      -1.20448954       1.57086745 
+Zr       7.15069032       5.73526954       9.93852720      -0.70869976      -2.54897986       0.36905472 
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+Zr       7.41846533       0.55378595       4.55065390      -0.41305063       0.63226361      -1.15324707 
+Zr       2.40144314       5.29145072       4.74891386       0.06409941       0.90524883      -0.43359105 
+Zr       7.17527713       5.38939755       4.53464383      -1.24254689       1.57072051       0.85935097 
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+Zr       7.22007792       3.07308864       2.04160933       0.28781303      -1.05212142       0.06629063 
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+Zr       7.38726350       8.24041638       1.90659306      -2.59937368      -0.55309411       0.84882363 
+Zr       2.04475638       2.99151815       7.39011975       0.55037653       0.04382619      -0.32537177 
+Zr       7.24810625       3.10692109       7.46125589      -0.38287074       0.75665173      -2.24383412 
+Zr       2.13707476       8.27755977       7.12433277       0.25523420      -1.29540642       2.86974432 
+Zr       7.37570890       8.36859718       7.13594158      -0.56762568      -1.16354588      -1.71673934 
+Zr       4.75191242       0.44985676       2.05439033       1.08490989      -0.30172586      -0.27511871 
+Zr       9.99811519       0.57832092       1.98308149      -2.91818559      -2.41408071       1.91947896 
+Zr       4.55068316       5.29395883       1.97463213       3.80605781       3.23527779       1.94486520 
+Zr       9.81307688       5.41345234       2.24549042       1.63699442       0.03004040      -1.12690243 
+Zr       4.77973321       0.40292017       7.13834622       1.04726074       3.09020820       0.69685676 
+Zr       9.46612139       0.72474593       7.22488785       4.53779936       1.27867573       1.06809406 
+Zr       4.82961504       5.58187411       7.31325224      -1.09338805      -0.11366089      -1.25201326 
+Zr       9.61125390       5.84941008       7.18170079      -0.23124631      -0.78707419      -1.04234190 
+Zr       4.58835066       3.03501336       9.63619352       1.13460679      -0.02365539       2.24678279 
+Zr       9.79443095       3.17514776      10.01776139      -0.36398867       0.93574536      -0.65165607 
+Zr       4.36938384       7.99308598       9.87804887       1.48490261      -0.43304820       0.80658771 
+Zr       9.49825073       8.28932942       9.69336804       1.93036745      -0.61682615       2.31676323 
+Zr       4.68996690       2.87380786       4.81289080       2.74291834      -0.02641598      -0.05930750 
+Zr       9.90157937       2.97644687       4.76832046      -1.34838633      -1.55501362      -1.71663099 
+Zr       4.76850393       7.96760720       4.63918874       2.02153840      -2.02595473       0.72195906 
+Zr       9.74590764       8.07854823       4.38146855       0.34517571       1.40306996       0.73593493 
+O       3.41290666       1.50784734       0.51836338       0.67105596       0.16249045      -0.39887233 
+O       8.60631716       2.01649777       0.64252555      -0.85930367      -2.19481264       0.35124399 
+O       3.17857475       6.58056272       0.57393794       0.94454390       0.49081173      -0.10567788 
+O       8.25323226       7.09521581       0.44687030       1.53191794       1.15565688      -0.21540676 
+O       3.59835748       1.49437717       5.62876028      -0.81251282      -1.05473866       0.57636747 
+O       8.46198403       1.97622320       5.95444543       0.48935607       0.59440840      -1.86942086 
+O       3.65747096       6.53256296       5.66981868       0.44224859       0.92844114       0.76126968 
+O       8.59279354       7.23631916       5.77633878       0.62706122      -2.03614761       0.50887623 
+O       3.38764148       1.54531637       3.20726576       0.45957509       0.23909435      -1.14329687 
+O       8.59855528       1.63190377       3.21299091      -0.59152622       1.53567810       0.07102911 
+O       3.45173231       6.56550753       3.23662785      -2.31613014      -0.01868416      -0.67825404 
+O       8.43755442       6.70177983       3.08751639       0.01865346       1.56139967       0.42128122 
+O       3.63476036       1.93157920       8.10566696      -1.09607689      -1.17850707       0.10457184 
+O       8.57515872       2.07956585       8.45982204       1.17503644      -2.41143996       0.98400230 
+O       3.19045502       6.77636800       8.33459485      -0.13644431       1.15473515       0.08139016 
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+O       6.10836537       1.68341598       0.90170457      -0.64039067       0.59816417       1.80769850 
+O       0.99009710       1.69402031       1.05002052       1.12954794       1.51533242      -1.97834557 
+O       5.85740113       6.78083389       1.21713460       0.52167033       0.56661570      -2.25928179 
+O       0.65976706       6.76483346       0.85720830       0.31674524       0.04648865       1.46510524 
+O       6.11492919       1.92385544       6.25979361      -1.78233493      -3.45461031      -0.30842887 
+O       0.93557363       1.66358891       6.22080025      -0.05024286       0.22257222       0.22523495 
+O       6.13297171       6.85820843       6.33575157      -0.43717668      -0.45412861       0.27617222 
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+O       5.47147676       6.31596305       9.10852012      -0.90805813       2.94576454      -0.30397908 
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+O       3.58831614       9.10923625       1.32381227      -1.19234939      -1.27500910      -2.58762920 
+O       8.38300282       9.69391438       0.76163012       2.07182074      -1.58596178       0.27830986 
+O       3.53185849       3.97501527       6.16829453      -1.12613098       1.07807022       1.29165714 
+O       8.56201093       4.67253909       5.94289072       0.66205208      -1.13145949       1.80713919 
+O       3.61664700       9.31004907       6.19912756      -0.43065047      -1.82060232      -0.83399091 
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+O       3.72545574       4.07972701       3.63104147      -2.00364462       1.04008965       0.22859180 
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+O       3.70186305       9.24664870       3.59915624      -0.15282763       0.33283876       0.27305603 
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+O       3.21441195       4.29153323       9.02667922      -0.14591620      -0.00259362      -1.12746078 
+O       8.26511162       4.27175045       8.93005339       1.63448116       1.31906350      -0.12990394 
+O       3.24590021       9.37904469       8.73531698       1.63790108      -0.67965436       0.90336788 
+O       8.53921994       9.46808391       8.43899827      -2.29667336       0.35193697       1.40966078 
+O       6.08950115       4.16117875       0.47045249      -0.42706480       0.32713167       1.42910096 
+O       1.10344972       4.36847263       0.75402798      -0.92908316      -0.75817982      -1.21510007 
+O       5.93354459       9.42644781       0.45608242      -0.73815344      -1.59343779      -0.66133501 
+O       0.77165334       9.30798190       0.51333594       0.31704175       1.02330495      -0.64625842 
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+O       1.03304611       4.06390593       5.65799567       0.21958705       0.19517539       1.84275637 
+O       6.34255152       9.22738527       5.63849439      -1.11153477       1.52938147      -0.94565060 
+O       1.25014862       9.01022116       5.60155531      -2.17237562      -0.20831134      -2.00786737 
+O       6.09333239       4.28850225       3.25941106      -0.03133000       0.05191195      -1.98185984 
+O       1.09501432       4.16114605       3.06315103      -0.85568227      -0.03079511       2.17694639 
+O       6.30731326       9.60149648       3.00972567      -0.41876819      -0.36186362       0.55772557 
+O       1.23102836       9.16918804       3.08781732      -0.97645910       1.27739824      -0.23996784 
+O       5.86935940       4.20275764       8.37462644      -1.81742222       0.56983896       0.05474351 
+O       0.82916459       4.17525508       8.62795709      -0.35759835       1.75308819      -3.12385741 
+O       5.83249045       9.19827333       8.20612238       0.55546915      -0.43587740       0.65229310 
+O       0.88330450       9.67408109       8.15549926       0.05307745      -2.27039074      -0.34133374 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290119.27878 pbc="T T T"
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+Zr       2.14656420       1.33646935       8.34309374       0.27602743       2.62698192      -2.06151523 
+Zr       7.35690741       6.83285227       8.68395722       2.70715210      -2.33923676      -0.61477060 
+Zr       2.23383441       6.59599130       8.47355007      -0.24134214       2.69360136      -1.08824248 
+Zr       7.27356658       1.69347774       3.35081642      -0.12396568       0.36968301      -0.86858935 
+Zr       1.96908780       1.49523077       3.31021211       2.04008823       0.54943868       1.56037748 
+Zr       7.46213764       6.42429280       3.48933969       0.38180078       0.53202704      -1.83044366 
+Zr       2.37196388       6.59774437       3.28494570      -2.37948472       2.78112334       1.56435331 
+Zr       7.35006209       4.15762052       0.76893224      -0.18825535       1.11796415       1.28982292 
+Zr       2.21560670       4.29085028       0.59630976       0.46734039      -1.37587430       1.88549160 
+Zr       7.21711105       9.06331633       0.93701079       2.75930868       2.87308079      -1.53578587 
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+Zr       7.43980520       4.09855919       6.03709622      -3.61079433       3.18232362       2.69834108 
+Zr       2.41795804       4.22527742       6.07087767      -2.26292574      -2.09612732      -0.62179514 
+Zr       7.36834891       9.02445513       5.86927833       4.12285510       2.36350427      -1.22595057 
+Zr       2.30468220       9.23396681       5.66980145       0.33292598      -2.65564578       0.42374880 
+Zr       9.80984522       1.78188068       0.78098279       0.99975539      -2.10741977      -0.51341083 
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+Zr      10.01724412       6.88142308       0.67249521      -0.47699212      -2.69550929       2.23737173 
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+Zr       4.83939062       1.56287915       5.67389397      -0.99168947       0.73506570       2.16438185 
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+Zr       9.93039375       4.03189373       8.56156945      -1.50124477       1.19120825      -1.75815267 
+Zr       4.84765022       4.33082045       8.57613566       0.25527304      -3.42555868      -0.66046365 
+Zr       9.94951753       9.32872314       8.50028542      -1.41956062      -0.18149659      -0.21089311 
+Zr       4.83781282       9.39052036       8.78137374       0.63648165      -1.84241209      -2.80715345 
+Zr       9.89568043       4.18935045       3.21807809       1.57565754       1.32540811      -0.58249293 
+Zr       4.50296437       4.10627245       3.32632977       1.97594016       2.04578837       1.35696068 
+Zr       9.83507560       9.39994002       3.20547857      -0.10619230      -3.47420384       0.76674738 
+Zr       4.94423076       8.94859988       3.33844149      -3.56628976       1.77489158      -0.88043637 
+O       8.67079751       2.90248315      10.07860232       0.98396035       0.48199567      -1.40225448 
+O       3.89700495       3.23090198      10.26317449      -1.54713668       0.61382521      -0.05443585 
+O       8.66013114       7.93155559      10.21078954      -2.03844670       2.24101931      -0.91661569 
+O       3.55858143       7.88380534       9.98559508      -0.63345719       2.67352198      -0.58604276 
+O       8.01319305       2.74267363       5.09746657       2.59237029      -4.84463918      -3.52733341 
+O       3.23864784       2.74535287       4.88558828       0.08308211       0.98607384       0.15703196 
+O       8.64340848       7.77378034       4.79872435      -0.11876081       0.32726260       1.78892078 
+O       3.45106563       7.80566166       4.85461374       2.17859620       1.20900289       1.03381169 
+O       8.56259426       2.96113256       2.22140110      -0.43781119      -0.48229970       0.23834351 
+O       3.44533745       2.68196742       2.53686215       0.13777124      -0.94019553      -2.42605437 
+O       8.79699476       7.71485377       2.40212536      -0.54556862       2.62531289      -0.41163661 
+O       3.45452170       7.82539615       2.35350992       2.44597937       0.78435801      -2.52930497 
+O       8.74290042       2.82411811       7.45490485      -1.06931222       0.66180294       2.02929292 
+O       3.39031043       3.05552440       7.62222785      -1.10073175       0.35304262       0.28731403 
+O       8.65208478       7.95711285       7.69185834       0.24302957      -0.22721564      -1.88683056 
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+O       1.35400396       2.92288927       9.38211735      -1.61478570       1.21754871       0.72981597 
+O       6.18659337       3.00671575       9.74232009       0.40489456      -0.53537291      -2.73523398 
+O       1.08954559       8.11482808       9.59210793      -0.15322270      -0.69504087      -1.48572840 
+O       6.21260262       7.97768116       9.67908838      -2.26332311       1.23166889       0.47252514 
+O       0.37822864       2.47709130       4.13529112       0.79589289      -0.00932297      -2.47820486 
+O       5.75181430       2.85630109       4.21799679       0.19486594      -1.27200278       0.27026712 
+O       1.05716848       7.80765193       4.23957265      -1.16155481       1.09067931       0.48378316 
+O       6.21338414       7.98576881       4.37715477       2.20719854      -3.33058404       1.92798562 
+O       1.19940661       2.66664022       1.75149061      -0.88112520       1.31872026      -1.15365233 
+O       6.19118652       2.56090827       1.61110424       0.07708472       0.37191132       2.11074760 
+O       1.10797668       7.86265868       1.73593992       0.82501170       1.28007821      -0.51061765 
+O       6.16418214       7.74204017       1.77493467      -2.21184636      -1.28943367       1.23971531 
+O       0.88167810       2.61318553       6.44077754       3.69135744       3.52011374       3.33792891 
+O       5.71819378       3.08815750       7.02822378       1.54585455       1.40878392      -0.98141097 
+O       1.14907141       7.76175168       6.87912937      -0.38612364       0.94719436       0.74875930 
+O       6.15920251       8.21722207       6.90925743      -2.54195336      -1.57352110       2.82509000 
+O       8.64267105       5.44326220       9.60809714       0.17112906      -0.92720369      -0.85317044 
+O       3.34286683       5.52530419       9.84407578       1.89164056       0.30333231      -2.62159857 
+O       8.29317978       0.31669525       9.75500036       0.76913927      -1.00010919      -0.75821060 
+O       3.55977207       0.52649256       9.63657576      -2.81525343      -0.37509769      -0.20152359 
+O       8.69361756       5.16162505       4.45374233      -4.68404649       1.21581957       0.49258269 
+O       3.42284814       5.57871338       4.60579541       1.19579906      -4.39321934       0.55676248 
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+O       8.74205626       0.49923578       1.74691994      -1.07036055      -2.18657912       1.64528760 
+O       3.68474421       0.00152495       1.88133936      -0.03683141       2.47863335      -2.86582602 
+O       8.72539068       5.29309116       6.95009497       0.46146402       0.90411312       1.45238483 
+O       3.63867263       5.45523181       7.12528794       0.16432669      -0.23493608       1.09739536 
+O       8.66782483       0.45839411       6.93769817      -4.22481777      -4.15031329       2.90334017 
+O       3.25134753       0.61205026       6.68286028       1.04858635      -0.73991904       0.71712510 
+O       0.99659701       5.39691851       9.92092864      -0.99626253       0.30097901      -0.08255403 
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+O       5.80840717       0.07481224      10.33319751       0.98939632       1.51802724       1.48139724 
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+O       0.96401477       0.20148672       4.74850010      -0.58556545       0.06983433      -2.08335720 
+O       6.18276923       0.20703283       5.15020579      -1.71284068       2.09987671      -0.26028593 
+O       1.11992669       5.48042256       2.28627951      -0.71616069      -3.10502788      -2.09596560 
+O       6.30338391       5.29926702       2.31376408      -1.51766333      -1.83249650      -0.04105264 
+O       1.10353235       0.13725965       2.07989152      -0.51796198       1.23279080      -0.03865992 
+O       6.17654646       0.19306412       2.56465119       0.87683102      -0.99902713      -1.07062115 
+O       1.06872215       5.39263870       7.34955622      -0.13603403      -1.49138720       0.90954149 
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+O       5.54989951       0.81127805       7.76855744       1.01618719      -1.32013983      -0.39511979 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290123.64371 pbc="T T T"
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+Zr       7.14819876       0.63971110       9.94850172      -1.07896246      -0.32198538       0.71806800 
+Zr       1.74850633       5.84924059       9.78790157       0.31036118      -3.35413091      -1.93203972 
+Zr       7.06838447       5.62468015       9.90188737      -0.29823270       0.44655448       0.49801667 
+Zr       2.13785578       0.19750541       4.60333789       1.78448110      -0.31927266       0.98429812 
+Zr       7.36440897       0.62463682       4.46934404      -0.61594074      -1.84462801       0.28682577 
+Zr       2.38570033       5.35777911       4.73487072      -2.23604922       0.53419853       2.57329604 
+Zr       7.15059273       5.38543202       4.62757510       2.50583474       1.61946068      -0.45794833 
+Zr       2.27847629       2.79731651       2.18194762       0.54417310       2.53192057      -2.88925281 
+Zr       7.23864831       3.02055212       2.07216844      -0.06346016       0.22838250      -2.04846860 
+Zr       2.07798529       7.69107029       2.15265195       0.70902406       3.52962721      -0.71443896 
+Zr       7.20643571       8.19278783       1.82005485       0.81917279       0.36669385       0.60226735 
+Zr       2.08886310       2.98674938       7.31180339      -1.47078530       0.47816278       0.82580797 
+Zr       7.32414667       3.13982379       7.29898151      -1.98807076       1.49263377       1.70513585 
+Zr       2.15987594       8.22910735       7.22282570      -1.09093905       0.14430606      -0.30848272 
+Zr       7.31584829       8.38033671       7.09207675      -0.69637851      -1.99277989      -0.36579737 
+Zr       4.79039503       0.41976473       2.12329744      -1.87208871      -1.01735597      -2.90208058 
+Zr       9.98153966       0.43616029       2.01637924      -2.10755103      -1.18670318      -0.43967209 
+Zr       4.55935457       5.34602645       1.97710386       2.17318887      -0.22710043      -0.33391119 
+Zr       9.86988741       5.35375794       2.19037291       0.25635430      -0.08475880       2.48246071 
+Zr       4.88218883       0.51765503       7.18441971      -4.49319895      -3.32484099       1.92505136 
+Zr       9.43801094       0.77823938       7.24084085       4.56159601      -2.46974945       0.80115137 
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+Zr       9.69029077       5.87393387       7.15596417       2.51141438      -1.92265055       1.87846013 
+Zr       4.44151903       3.08212422       9.62480720       1.02161293      -2.49902497       1.76550686 
+Zr       9.73890520       3.16747990      10.01199499       1.49941999      -0.39538551      -1.08933949 
+Zr       4.23345812       7.82689806       9.84194180       3.19196569       4.79747384       2.55662645 
+Zr       9.47040576       8.18520509       9.77847780       0.84825102       2.08302193      -1.35353060 
+Zr       4.81912945       2.81854447       4.82532105      -2.64211845       0.53509690       0.78137483 
+Zr       9.87538113       2.87286071       4.67993840       0.96571701       2.33616136       1.23524116 
+Zr       4.82174441       8.03601792       4.73029328      -0.17347620       1.63266788       1.81213302 
+Zr       9.71454437       8.17045062       4.49585561      -0.43596526      -2.32991618      -1.21769644 
+O       3.38380885       1.46157567       0.53325107       0.95534997       0.40026266      -0.18671333 
+O       8.48476409       1.72475899       0.72727022       0.65755999       1.81608317       0.20202754 
+O       3.27389261       6.56602676       0.66230912      -0.56962520      -2.06858340       0.52655847 
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+O       8.34742072       2.13016929       5.89563044       0.41543383      -2.24475508      -0.28002349 
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+O       3.24036615       1.41443834       3.12610058       0.45594464      -0.26199236       0.62452839 
+O       8.33080192       1.90189866       3.31802956       1.36554735      -0.67946051      -0.78201209 
+O       3.10888340       6.36307618       3.06228559       1.91366083       0.24768830       0.42026213 
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+O       3.26476251       1.46205146       8.18969474       0.84565506       1.38979303       0.35186024 
+O       8.53549715       1.70041205       8.61459424      -1.98218421       1.70384100      -0.20165048 
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+O       5.92293051       1.83903127       1.00197136       0.03051894      -1.23090232      -0.67156250 
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+O       5.95754990       6.82234065       1.06961614      -1.25498654      -0.65679152       0.83946107 
+O       0.76152013       6.69052562       1.04649414      -0.46133700       1.98866350      -1.06433720 
+O       5.97111878       1.66408236       6.16283408       3.25260592       3.22985918      -2.95491600 
+O       0.76087464       1.59004829       6.28131534       0.43317907       0.03795085      -0.52563057 
+O       6.13215039       6.79473397       6.29010903       0.54452623       0.06145724       1.21778073 
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+O       5.79898001       1.81861317       3.41506555       0.42752626       0.00295372       0.95733670 
+O       0.49217720       1.25612860       3.88280167       1.23490796      -0.29988363      -1.54848597 
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+O       3.25464447       8.99848521       1.01169298      -0.03461424       0.14685799       0.71258594 
+O       8.54350380       9.51744830       0.72394837      -1.75685959       0.10655773       1.64800647 
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+O       3.60005130       9.09814284       3.57187101      -0.07195822      -0.02376889      -0.11419396 
+O       8.61744510       9.28108341       3.24776194      -0.53891427       2.56559020       0.52682368 
+O       3.09898596       4.21959491       8.85654733      -0.04685030       0.91757128      -0.77954966 
+O       8.13887454       4.09670406       8.98477774       0.31885051       0.07438928      -1.42532402 
+O       3.46331680       9.34665600       8.88778585      -2.17160460       0.93443976      -1.14463976 
+O       8.16982439       9.47345683       8.71504607       1.43236330       0.03456989      -1.24641200 
+O       6.00827240       4.31954456       0.63284799      -0.87193474      -0.44362925      -1.36125513 
+O       1.14186200       4.24356247       0.69345285      -1.88021204       0.25165646      -0.23437148 
+O       5.85544466       9.35363935       0.45451622       0.63648628       0.67897750       0.57259165 
+O       0.71917127       9.46013075       0.57279269       0.40116478      -1.03589959      -1.36040854 
+O       5.92618521       4.29505484       5.73969052      -0.07534256      -1.36263494       0.69788426 
+O       0.97421526       4.11426292       5.88970971      -0.61202619      -0.03072952      -1.16897494 
+O       6.21165181       9.44724073       5.48916443      -1.84265631      -1.55353031       1.23925985 
+O       0.96456102       8.96729666       5.47234796       1.96095106       1.00286672       1.73077007 
+O       6.25498658       4.49665815       2.90614733      -0.36801186       0.33977010       2.45617795 
+O       0.95979421       3.90413474       3.34845232       1.46774616       0.10283436      -0.85556188 
+O       6.19906459       9.51341959       3.11046960      -0.20457702      -0.50382963      -0.36364035 
+O       1.09787293       9.30738403       3.01281636      -0.70880315      -0.61538744      -0.38064692 
+O       5.65847456       4.26042849       8.42207534       1.79247165      -0.75245270      -1.14516201 
+O       0.73233740       4.54891531       8.39808789      -1.54453106      -0.25883223       0.54853705 
+O       5.80588940       9.11912059       8.11335715       0.04009841       0.54541580      -0.46918494 
+O       0.81545821       9.46906051       8.07981289      -0.76030854       1.19835767       0.46452804 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290121.62831 pbc="T T T"
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+Zr       9.51143359       1.17430322       9.39107766       0.15493747      -1.64135400      -2.87011985 
+Zr       4.47176917       6.10336964       9.12566356      -0.23292368       1.17667761       0.94846508 
+Zr       9.75506053       6.06754026       9.45547660      -2.75133549      -0.02040627      -2.33235820 
+Zr       4.53095218       1.05290647       3.82247340      -2.54820451      -1.51690327       4.80150384 
+Zr       9.56739488       1.10503708       4.00370925      -2.61359452      -1.44762368       1.00118139 
+Zr       4.15573654       5.95237489       4.11656045       2.64820637      -3.47378593      -0.14758211 
+Zr       9.42659256       6.00593803       3.99326166       1.92761579      -1.48052752       0.16539521 
+Zr       4.42697050       3.55480024       1.36035793       1.38006000       2.02794880       0.51128263 
+Zr       9.50076813       3.60781822       1.40217047      -0.99595514       1.02956480       0.62616746 
+Zr       4.69366957       8.77732610       1.62520591      -2.55932862      -0.79769656      -2.64184251 
+Zr       9.71216251       8.50390036       1.52309430      -0.98101152      -0.44111380       0.20442615 
+Zr       4.52026214       3.42246491       6.55973908       1.93741214       2.36992116       0.64728973 
+Zr       9.86532302       3.38686743       6.77663971      -0.67402994       1.62047467       2.61812739 
+Zr       4.46048670       8.26267696       6.42407500      -2.50606384       3.70786898       1.71466595 
+Zr       9.35245513       8.57781167       6.73365066       0.53537752      -1.57534768       0.54259025 
+Zr       6.93024740       1.09389848       1.48089168       0.87770221      -1.03306529       0.45561534 
+Zr       1.80030660       0.99044205       1.47525087       3.41566410      -2.47448124       0.45419275 
+Zr       6.84527409       6.19645111       1.28288125       1.38542017      -0.82065706       0.92173015 
+Zr       2.16066919       6.11409923       1.26773139       0.65695586       0.75530408       1.69934413 
+Zr       6.93519311       0.96418912       6.49511251       0.18506655      -0.48096562       0.87197655 
+Zr       2.12020592       1.02692734       6.70745173       0.96457178      -3.28535494      -0.87757063 
+Zr       6.90652304       5.98000125       6.79671110       4.22544265      -1.74179286      -0.81203667 
+Zr       1.80188739       5.94319999       6.86209471      -0.20406211       0.45859958      -0.00837749 
+Zr       7.09644553       3.50892309       9.29874211      -1.27316709       1.08312595      -0.80506882 
+Zr       2.18819587       3.40028736       9.37001113      -1.70436441       0.88413601      -1.00045894 
+Zr       7.09817515       8.76928324       9.26176076       0.31844749      -3.02761999      -1.70929156 
+Zr       1.91742495       8.60556742       9.13693537       1.68724833       2.14558635       0.16194510 
+Zr       7.03312115       3.80874418       3.97416909      -0.07280723       0.23745164       1.40517172 
+Zr       1.69438560       3.40215316       3.86218769       1.15170676       2.74315265       2.23929718 
+Zr       7.05512640       8.52142935       4.12947680       2.58129991       0.82222726      -1.19016956 
+Zr       1.59085503       8.46651869       4.37069075       3.92470629      -0.61572338      -2.16733154 
+O       5.82337607       2.23862656      10.29102029      -0.96390944       0.50612863       0.39154642 
+O       0.72652075       2.17340987       0.09463804      -1.29945013       1.44054971      -0.55515438 
+O       5.82176442       7.52005207      10.21843795      -0.52631250      -1.23672570       1.18571687 
+O       1.00508663       7.28351829      10.28741188      -2.31104335      -0.87860089       0.29889316 
+O       5.98691545       2.20352027       5.04569151       0.67924766       0.78841502      -1.05383676 
+O       0.81235927       2.01117687       5.25250422       0.97357543      -0.13101684      -0.70088036 
+O       5.66253295       7.59285348       5.06205175      -1.64482523      -3.46492014      -0.77829850 
+O       0.46450802       7.09114486       5.18041209       1.09977767      -0.33297081       1.56713507 
+O       5.39583989       2.08530034       2.36211812       0.61615678       0.99889360      -0.12399308 
+O       0.53702188       2.06892130       2.48397841      -2.08871262       0.78332052       0.95918075 
+O       5.99652934       7.56380477       2.53267370      -0.13030709      -1.74907675      -0.16436989 
+O       0.73545155       7.02529058       2.30588970      -1.62102810       1.76395566       1.94345216 
+O       5.98652742       2.36519573       7.65229382      -0.70220087      -0.63880913      -0.50428133 
+O       0.98201353       2.08302659       7.89549271      -1.13747262       1.86103667      -0.07030973 
+O       5.72872578       7.23477817       7.69911274      -2.08481454       0.86850239       0.45436246 
+O       0.57053724       7.39095830       7.81787332       0.27507805      -1.71256516      -0.11367587 
+O       8.33566778       2.17616637       0.53995190       0.27366817      -0.16575508      -2.25814691 
+O       2.96026594       2.42084686       0.58794660       1.74160995       0.10056942      -0.49384683 
+O       8.43961695       7.11996851       0.44738040       1.12977080       2.22805317       0.98541328 
+O       3.34102364       7.33115950       0.20932173       1.68430603       1.16057666       0.08670862 
+O       8.68665023       2.19307370       6.00785860      -2.83084559      -2.34308029      -3.78064673 
+O       3.58198623       2.04725421       5.75603467      -1.93063866      -2.08304698      -0.78614792 
+O       8.11537964       7.42521765       5.69995376      -1.00495287      -0.07114634      -0.77547160 
+O       3.07916289       6.83246247       5.55065900       0.52813914       2.33951480      -0.34776159 
+O       8.24201665       2.51798499       2.89360966      -0.04505198      -1.13291794       1.87253678 
+O       2.83739227       2.02975555       3.15771591       2.20278204      -1.16000321      -0.65486502 
+O       8.46109200       7.30435734       3.02755272      -1.66241818       5.46600018      -0.82952669 
+O       3.21143936       6.97590620       2.88299133      -0.51466808       3.19513739      -1.11997106 
+O       8.43214563       2.63995336       8.31682232       2.49599297      -3.10485797       1.97729833 
+O       3.53455659       2.51424367       8.18930637      -0.09576073      -1.73290354       0.71368434 
+O       8.25863901       7.44954287       8.30373843       0.45533736      -0.92288136      -0.04609183 
+O       3.04034662       7.36715008       7.95436070       1.22033882      -0.27668069       0.59506689 
+O       5.58514830       4.93388654       0.29648946       0.33481416      -0.16332604       0.44059511 
+O       0.64119785       4.89799218       0.58132393       0.18102091      -0.35644354      -1.93435074 
+O       5.80668057       9.99968529       0.30717118      -0.98538278      -0.85104530       0.61606053 
+O       1.00089177       9.68723955       0.48118210      -3.56131873      -0.92316784       1.15685779 
+O       5.72142629       4.84056666       5.46140116      -0.35041439       0.10136747       1.53612673 
+O       0.88742464       4.50929743       5.72051145      -0.40691166       0.77320457      -1.69512430 
+O       5.45514151       9.98620243       5.74931082       1.10654018       0.47412750      -1.33402201 
+O       0.69121423       9.43537472       5.70607254      -0.37131918       2.99849958       1.57217546 
+O       5.68259245       4.65706877       2.93076974      -1.75838339       0.69408440      -1.46393375 
+O       0.27584250       4.51431032       2.92776072       0.90307232      -0.04823361       2.31732641 
+O       5.80102000       9.89158885       2.97942802       0.28935287       0.62195712       0.38969185 
+O       0.53996649       9.69550543       3.23680513      -0.96808413       1.20977695      -1.78635244 
+O       5.75884911       4.72857158       8.29303969       1.44329064       0.60673792      -1.09462871 
+O       0.85573922       4.71305270       8.31544638       0.28323880       0.24503239       1.01966449 
+O       6.03329068       9.85473831       8.11948493      -1.58394221       1.68892714      -0.54538994 
+O       0.64927447       9.94633978       8.30494224       0.05695596       0.06598028      -0.01425025 
+O       8.29569634       4.85349906      10.36492675       0.08136770      -1.73003367       0.27998145 
+O       3.20018589       4.90465489      10.36545488       0.28502277      -1.75000229      -2.02868722 
+O       8.41119194       9.77566830      10.15808234       2.53609906       1.87487398       2.67637439 
+O       3.08463571      10.06831406      10.22293500       2.33078156       0.83506701       0.04496974 
+O       8.20283502       5.00631366       5.10545731      -0.37211981      -1.99815852       1.59897388 
+O       3.20555566       4.41721055       5.04060945       0.57128662      -0.62167482      -0.52630838 
+O       8.19987175       9.94137873       5.00814708       0.69499213       0.70292171      -0.52049198 
+O       3.09049531       9.67837320       5.11583480       0.02732404      -0.63878536       0.34982256 
+O       8.08217396       5.14645689       2.69743300      -0.32531725      -2.97725319      -3.05726046 
+O       3.19179373       4.65514328       2.44264868      -1.30078448      -0.64363932       1.04686893 
+O       8.16234405       9.88714590       2.47656534       1.54085315      -0.04296986      -0.72101947 
+O       3.29925834       9.83496463       2.56752454       0.13319259       0.12621735      -0.88668372 
+O       8.59283468       4.86288492       7.66834650      -1.15365401       1.53086390      -0.04643475 
+O       3.46195040       4.98687040       7.73880496      -1.09675998      -0.58101773      -0.87187614 
+O       8.37032730       9.92472742       7.61425540      -1.38723641       2.70028898       1.07043209 
+O       3.46596730       9.87964805       7.81161226      -1.35778663       0.27148711      -1.85506420 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.44338 pbc="T T T"
+Zr       6.28385955       1.24887968       8.64883038      -2.72736762      -0.22351189       3.05174968 
+Zr       1.18279062       1.41758446       8.85809016      -2.64995463       1.34299479       0.47255385 
+Zr       6.07458062       6.35173508       8.86842877      -0.62479612       0.70542660       0.83516707 
+Zr       0.94355134       6.60953603       8.69813506       0.89542909      -1.51115083       2.57888445 
+Zr       6.17207609       1.25711581       3.53879441      -0.77883222       1.16177596       0.55094489 
+Zr       1.10697865       1.44679388       3.87399847      -1.31711968      -0.03774668       0.78728830 
+Zr       6.05883759       6.23044563       3.41399892      -0.82950070       0.40013368       0.41776030 
+Zr       1.05648273       6.48469342       3.66172758      -0.07458090      -0.26611925      -0.29151502 
+Zr       5.92147959       3.67612996       0.96025566       1.37917433       0.10516716       0.42999413 
+Zr       0.87295539       3.65463915       1.22486560      -0.25700214       0.10243248      -1.37029700 
+Zr       6.26700300       8.58360146       1.13442014      -1.30269961       2.28505202      -1.58060158 
+Zr       1.02468995       9.14253402       0.93360569      -1.27052313       0.51124238       0.12597026 
+Zr       6.09959667       4.01530471       6.04481010       0.14563313      -0.55643145       0.39602706 
+Zr       0.96913459       3.92021775       6.29956573      -0.33788197       0.30861117      -0.35604587 
+Zr       6.11256778       8.82594521       6.19835573      -2.13045412      -1.22773679      -0.99812193 
+Zr       1.06512247       9.21629933       6.35472980      -2.16971404      -2.00969621      -0.68179991 
+Zr       8.82328877       1.22619738       1.14398633      -1.99841850       1.09708616      -0.95657859 
+Zr       3.62980327       1.26263269       0.97535274       1.25971487      -1.49661831       0.63939837 
+Zr       8.89066267       6.42248783       0.97546546      -1.70591843      -0.18780036       0.85393988 
+Zr       3.47352887       6.30638194       1.00371319      -0.36249815       0.19236773      -2.42823703 
+Zr       8.54071588       1.35215017       6.44377767       0.34175694      -0.07363754      -1.41715599 
+Zr       3.72956556       1.34531611       6.12071980      -0.24035558       1.21931102       0.21786323 
+Zr       8.50906757       6.34777840       6.47360598      -0.37102107       0.22722101      -0.34605707 
+Zr       3.67468349       6.34124020       6.19994122      -0.29291157       1.95236526       0.63853112 
+Zr       8.70471400       3.89430059       8.92997115      -0.58099482      -0.60657936      -0.09972312 
+Zr       3.63278815       3.74334049       8.65570337       0.51935917       2.84875614       1.30276551 
+Zr       8.51442558       8.92555769       8.69006137       1.12138411      -0.90489565       1.11271243 
+Zr       3.48218754       8.95229200       8.98634960       1.60939218      -0.06164083      -0.29259104 
+Zr       8.74069421       4.11353912       3.65387576      -4.71203869      -1.40728914       2.42755711 
+Zr       3.38685291       3.88689271       3.48858527       0.16064154      -0.39989513       1.60301579 
+Zr       8.66352339       8.84718668       3.72891813       0.64716565       0.37940243      -1.45596330 
+Zr       3.52493171       8.87636770       3.60642022       2.26234348      -0.31996931       1.21404331 
+O       7.10476452       2.20229615       0.05191211       1.61579445      -0.55591885      -1.26579289 
+O       2.25183231       2.39942538       0.10046094      -0.16092880       3.81700884      -0.60285941 
+O       7.34560894       7.34416284      10.26687791       1.09120251       0.19178751      -0.13393312 
+O       2.00061105       7.74091998       0.03607376       2.98295979      -0.91612759       0.37780396 
+O       7.48877613       2.80548618       5.19244484       0.06376109      -1.07548497      -0.19987192 
+O       2.32461338       2.79203109       5.23106684       0.06024465      -0.65085696       0.35194059 
+O       7.73187495       7.73593474       5.14613038      -0.98294976       0.91964323       0.08960987 
+O       2.35030503       8.04197589       5.51405290       2.38073263      -2.13048792      -1.81853032 
+O       7.02323496       2.79912490       2.38666554       0.60337046      -0.74495998       2.13419385 
+O       2.05984205       2.54553452       2.51185151       0.13325607      -0.93618139       0.27314700 
+O       7.56313177       7.49442484       2.39259011      -0.22435848       2.68328155       1.78645309 
+O       2.73056502       7.20269698       2.70847377      -1.92959740       1.01046812       1.57375569 
+O       7.40927176       2.63190515       7.76654167       1.21356156      -1.04466990       0.90872380 
+O       2.60755760       2.37014606       7.76833081      -0.31169158       1.98626178      -0.26437664 
+O       7.35101353       7.67349736       7.68368027      -2.30115282      -0.86247466      -0.10323702 
+O       2.13219005       7.81404274       7.92325452      -0.24733283       0.23003755      -0.98003518 
+O      10.04174367       2.80357678      10.00424555      -1.85045084       0.09757378       0.69051738 
+O       4.78996080       2.50356970       9.87203002      -0.46919823       0.39501319      -0.27340318 
+O       9.96586867       7.93462222       9.84585336      -1.84214058      -0.79839218       0.50120606 
+O       4.86614918       7.50439064      10.24809852      -1.05669543       1.66269480      -2.30458242 
+O       0.01420462       3.04638863       4.64857052       0.25923356      -0.43684870       0.72986115 
+O       4.60729422       2.61453547       4.62729526       2.02691411      -0.36919064       1.01572012 
+O       0.21186883       8.12859822       4.52166269      -0.81676102       0.13995228       0.34132752 
+O       4.94817889       7.69108855       4.83013868       0.18854757       0.23083332      -0.14034470 
+O       9.48817133       2.72754087       2.34463719       1.61695055      -1.73052987      -2.05481964 
+O       4.55431331       2.61737029       2.33875083       0.63079093      -0.60115216      -2.76079245 
+O       9.97438011       7.67942060       2.23902382       1.12225278       0.44168624      -1.33288487 
+O       4.97849189       7.56728021       2.16611686      -0.03861891      -0.09440542       1.55041447 
+O      10.03366599       2.63440280       7.59144423       0.09217726       0.70659082      -2.61287972 
+O       5.04819940       2.72992115       7.19057484      -1.16955477      -1.08766436       1.30855092 
+O       9.73550518       7.74630942       7.18622321       2.47573802       0.12974122       0.13468053 
+O       4.62855464       7.71646312       7.51493564       1.62931317       0.48479942      -0.07864503 
+O       7.55085530       4.76605281      10.23435025       0.61677582       0.26479357      -0.94631440 
+O       2.46015774       5.37049004       9.83797197       1.10911865      -1.02243595      -0.27566418 
+O       7.22714656       9.91632937       9.79628107      -0.09819780       0.71944165       0.99430968 
+O       2.29511976       0.31886476      10.03126226       1.01624546      -4.74512032       0.21807918 
+O       7.25101057       5.36471472       5.02930373       0.03273305       0.31769241      -1.72075306 
+O       2.43552307       5.37002464       4.81255446      -2.61188923      -0.14477635      -0.75981158 
+O       7.58457641       0.18177664       4.82364714      -0.19254329      -0.09871274      -0.69929410 
+O       2.52231101       0.19695974       4.73539159      -0.86004261       0.44895458      -0.47339565 
+O       7.37766824       5.26146316       2.25481632      -0.56798012      -1.27023080       0.35738451 
+O       1.95719570       4.92842837       2.12368838       2.13108238       1.85021336       1.05852038 
+O       7.38779404       0.10830831       2.13494418       1.41813484      -0.76715993       0.24283126 
+O       2.73957358       9.69977779       2.01288103      -1.65265372       0.89068868       0.02290349 
+O       7.44326919       5.10977699       7.57703708      -1.93283915      -0.58062874       0.37320737 
+O       2.37567666       5.18180032       7.43180402      -0.82565177      -0.89428018      -1.73485867 
+O       7.18576164       9.97937133       7.35048741       0.36321375       3.75290142      -0.32968637 
+O       2.00897013       0.17851356       7.59503291       1.32563942      -0.42396921      -0.78282609 
+O       0.10975102       5.38486336       0.14056877      -0.92495277      -0.16955694      -1.59301140 
+O       5.03670530       5.20979188      10.24623948      -0.39740836      -2.01212833      -0.60040545 
+O      10.01811903       0.37452031      10.08804940      -1.93122733      -1.24859123       2.81534482 
+O       4.68962314      10.01230432      10.26509991       0.84406146       0.75969314       0.75164437 
+O       9.62792060       5.30940119       5.21379594       3.67738982      -0.46199567      -1.22658903 
+O       4.82627804       5.21027251       4.90743405       0.00687557      -0.84703975      -1.07849458 
+O      10.09518304       0.64590208       5.37257287       0.59663013      -0.63230281      -0.70699808 
+O       5.07711004       0.24052545       5.13027987       0.85142884      -1.01507545       0.04619454 
+O       9.88339217       5.13788936       2.59448961       1.41989686       2.45059220      -0.55116349 
+O       4.46254304       5.13236230       2.28257745       2.73850870      -0.69389907       1.49857527 
+O      10.09700981       0.15745284       2.48392381      -0.16403462       0.39850542       0.14764251 
+O       4.99060079      10.09734821       2.57523297       0.10831738       0.10280901       0.47608040 
+O       9.79535171       5.15578206       7.79069417       1.78035391       0.46417263       0.11885909 
+O       4.98359625       5.33802388       7.48960165      -0.91604668      -2.20662179       0.02491644 
+O       9.65923918       0.02923493       7.69456684       0.42529421       1.12869890      -0.23954981 
+O       4.40998505       0.05224318       7.64828380       2.22098674       1.04471294       0.34992585 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290121.51853 pbc="T T T"
+Zr       0.53819935       0.48148317      10.00988517      -0.01182095      -0.65254858       4.57609595 
+Zr       5.68295584       0.18099703      10.08585205       1.78636110       0.92630059       1.04747187 
+Zr       0.58469588       5.26091250       9.98768552       0.91351780       0.52000902       3.92601664 
+Zr       5.99374612       5.06763409      10.29436071      -2.57103500       2.95056206      -2.30280501 
+Zr       0.95620251      10.08965252       5.17713168       0.31730063       0.57755154      -2.42264715 
+Zr       6.01884445       9.89304743       4.88887937      -3.60300087       2.44589053      -0.97857886 
+Zr       0.73812316       5.47768668       4.97397606      -0.34457004      -1.24593072      -0.48826134 
+Zr       6.00388497       5.05229055       4.91421968       1.31126605       0.33992194      -0.19896826 
+Zr       0.73149769       2.68848734       2.53862375       2.61866077      -2.32398155      -1.78329643 
+Zr       5.70914962       2.33485185       2.62947122       0.36810015       2.13757367       0.81463486 
+Zr       0.87656033       7.82849516       2.37237921      -1.04683747      -0.60455600      -2.56267566 
+Zr       5.90909498       7.78303520       2.20301519       1.88004545      -0.68735091       0.38272551 
+Zr       0.79493124       2.68776851       7.50483199      -0.95369530       1.61452962      -0.74960611 
+Zr       5.74120450       2.54569538       7.46618005       0.25026701       1.94317656       0.28568931 
+Zr       0.73017896       7.96768570       7.89579680      -0.75259216      -0.71687789      -1.23798066 
+Zr       5.89689780       8.04100308       7.62115224      -0.20762033      -4.15430402      -0.04290927 
+Zr       3.22253546       0.05329901       2.50690247       0.61784841       0.02996723       2.30977311 
+Zr       8.50343416       0.23443957       2.32024830      -1.65380312      -3.30652098       0.46232224 
+Zr       3.19253945       5.31402923       2.55705459       1.07845675      -0.99295110      -1.23578101 
+Zr       8.39896578       5.19067708       2.19065056       1.09050179       1.44146986       2.06359024 
+Zr       3.18593036       0.23003259       7.67191164      -0.19269993      -0.16363443      -0.74003185 
+Zr       8.25936043       0.23237514       7.40693852       1.09247385      -0.75220045       1.72087307 
+Zr       3.49231670       5.28405975       7.91397375       0.89605226       0.31745122      -2.31610139 
+Zr       8.41921255       5.23535872       7.27635340       0.24033951       1.65688667       1.55012685 
+Zr       3.24178493       2.94889239       0.07806365      -0.30020238      -2.59553220       1.09872653 
+Zr       7.98394656       2.75868933      10.00648408       2.62041171      -1.42215696       2.77293930 
+Zr       3.29041293       7.87194515      10.14468013      -1.28803961      -0.43149386       2.93937355 
+Zr       8.37158957       7.94814330      10.09111022      -0.53587481       0.77881614       1.71546439 
+Zr       3.29835377       2.82010419       5.22319145       2.04992446      -0.56311342      -3.26082103 
+Zr       8.37006108       2.54932336       4.91324966       0.00239656       0.71338603      -0.23382678 
+Zr       3.42542171       7.53568546       5.19400203       1.90476654       0.12844602      -1.82482209 
+Zr       8.61525171       7.87140388       4.93919546      -1.06139629      -1.36811931      -1.02707431 
+O       1.74921560       1.49731217       0.92921436       1.66877381       2.40560839      -1.06638029 
+O       6.96706385       1.44501199       0.90854108      -1.05819737       0.53949183      -0.30057414 
+O       1.97043040       6.57229520       0.79589037      -0.08911925       0.69304248       0.22515470 
+O       6.98963643       6.74700824       0.64316650       0.17211282      -2.11835048      -1.22403189 
+O       2.15093757       1.31147301       6.05866862      -1.05841251      -0.65235631       1.02457766 
+O       6.86962844       1.10746027       6.14492063       1.86332011       2.09203743       0.31863374 
+O       2.39609835       6.29720773       6.11348947      -1.81743483      -2.92164243       1.07805850 
+O       7.59914156       6.33365154       5.74483360      -1.56366571      -1.76786158      -0.55568832 
+O       1.90208335       1.31877753       3.59707425      -0.41633518       0.29291997      -0.03076794 
+O       6.98197063       1.23108335       3.63017937       2.19488421       0.43235064      -0.21015488 
+O       2.08369600       6.63745800       3.71976536      -0.70746479      -0.51813958      -1.27575335 
+O       6.95943915       6.30213590       3.11941022       0.87761708      -0.47592820       0.06529938 
+O       1.63271660       1.36416721       8.49675007       2.11876715      -0.09022801       0.23744760 
+O       6.97775668       1.41396249       8.69415621      -1.04272154       2.26698032      -0.63487194 
+O       2.10162948       6.52888421       8.64523954      -0.56530547       0.65579487       0.40745375 
+O       7.37754294       6.78403631       8.34823958      -1.21006246       0.31204763       0.23268797 
+O       4.17478109       1.59172671       1.75671664       1.07094117       2.06115716      -2.98137102 
+O       9.50076507       1.36372661       1.30968248       0.97447621       3.07468740      -0.60748801 
+O       4.23178706       6.89282310       1.58842267      -1.15248983      -1.40100186       0.12418784 
+O       9.61429283       6.67548505       1.37625700      -0.61872091      -1.09122473      -1.32990934 
+O       4.38900546       1.44928723       6.56110911       0.06187906      -0.18112427       2.54764533 
+O       9.73718802       1.27057816       6.50108390      -0.65872959       0.84953742      -0.22963143 
+O       4.94534325       6.38614780       6.80300754      -0.04657028       1.90957562       0.50944182 
+O       9.94027953       6.54260927       6.42667339       1.01868246       0.09037210      -0.28366137 
+O       4.76755334       1.45875445       4.24492407      -0.48802612      -0.96212477      -0.35983089 
+O       9.54901134       1.12102231       3.97938067       0.00802188       1.23210527       0.26141614 
+O       4.85210771       6.28557311       4.05999292      -3.82126125       2.03340162      -0.00870769 
+O       9.42245155       6.44301353       3.62759061       2.39996682      -0.39724523       2.78712384 
+O       4.34187574       1.45645300       9.26829767      -0.41125888      -0.57500232      -0.57719705 
+O       9.36894162       1.62250708       9.08457510      -0.01243216       1.25295931      -1.31002910 
+O       4.57439510       6.58435285       9.46844449       1.14384183      -1.86383951      -1.58395212 
+O       9.55200543       6.63422038       9.13011041       1.99928463       0.38873789      -1.40525265 
+O       1.59702429       4.23615133       1.49457839       2.41161104      -0.31736277       0.52270528 
+O       6.98323495       4.01968173       1.21688398       0.31800557      -1.64656424       0.18492700 
+O       1.92374102       9.34018840       1.45696419      -0.91050148      -3.16345736      -0.96426792 
+O       7.24620681       9.03324435       1.18650829      -1.01396190       1.05253928       0.19275671 
+O       2.42012174       3.76413229       6.82548754      -1.79806906      -0.17575474       1.02767269 
+O       7.23544571       3.75305500       6.60000764      -1.31179932      -1.87587966      -2.40684387 
+O       2.17756803       8.72986130       6.54178491      -1.92985965       2.16093035       2.09166338 
+O       7.22848804       8.78236451       6.36273437      -0.37286741       1.45478144      -0.46229331 
+O       2.04178737       3.92172804       4.03846001      -0.33596797       1.17912360       0.65706543 
+O       7.19677405       3.72956788       3.77209035       0.12444326       0.21595919       0.87683863 
+O       2.53925699       9.09308209       4.13355300      -1.78777943       0.22254100      -0.10381629 
+O       7.31088423       9.10538321       3.75036186       2.40077079      -3.47197321       0.12919862 
+O       2.02333619       3.93772048       9.42617017       0.85881771       0.37864882      -1.92580541 
+O       7.24817758       4.13893731       8.84555677      -0.23514166       0.75201547       1.75566197 
+O       1.80836299       9.28930315       9.20724083       3.23771643      -2.41249493      -0.68926838 
+O       7.03120268       9.30143384       9.01024823       0.29674029      -1.77157569      -0.84232587 
+O       4.43363814       4.16303877       1.03265572      -0.43039548       0.71124785       0.04169775 
+O       9.46414410       4.14677459       0.78554717      -1.05165118      -1.25745649      -1.96989693 
+O       4.54602978       9.25363144       0.83522007      -1.37029737      -0.88159306      -0.48036013 
+O       9.66479959       9.06586626       0.91446945       0.46706912       0.70799395      -0.73587796 
+O       4.70435189       4.14488511       6.11612573      -0.08595919      -2.51448855       0.45063390 
+O       9.57471617       4.08187844       5.87183811       1.33964141      -1.28328938      -0.44545241 
+O       4.51402601       9.02854460       6.04499807       2.26704594       0.73876258       1.11912235 
+O       9.61674402       8.89983373       6.34728415       1.65767896       1.63305460      -0.72432166 
+O       4.59469659       3.76510192       3.49106516      -1.00069604       2.02899542       0.66296894 
+O       9.74893320       3.86570857       3.39236538      -2.76543881       1.43329875       1.21122249 
+O       4.91644812       9.12155495       3.18219226      -1.23390460       1.61622093       2.75244131 
+O       9.89511861       8.93340300       3.54682068       0.36249511       0.71032256       1.23679809 
+O       4.79017119       3.92812121       8.83468071      -1.08678387       0.28073943       0.05299174 
+O       9.95118514       4.21260796       8.39463257      -1.01927721       0.06505170      -0.58199794 
+O       4.49074812       9.00499652       8.64890573      -0.99428701       1.42482818       0.20306986 
+O       9.66459571       9.40250827       8.70966997      -2.35726061      -2.10256939      -0.94041911 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290118.81935 pbc="T T T"
+Zr       0.12608459       0.20255736      10.33517182      -1.25627036      -2.89061104      -1.09759988 
+Zr       5.53769095       9.93547613      10.08626838      -0.18445891       1.36011728       2.26243239 
+Zr       0.28964836       4.78825250      10.31325014       3.86105205       2.08394035       1.97850708 
+Zr       5.19015160       4.78076673      10.10340761       0.16095334       0.87169449       2.91445972 
+Zr       9.82022257       0.07438897       5.11076178       3.69901509      -1.10280402      -0.66811464 
+Zr       5.18044396      10.14330448       5.14584448      -1.06407297       0.22058359      -0.18784281 
+Zr       0.23534400       5.33452402       5.15561615      -2.04216803      -3.56611236       1.02410942 
+Zr       4.81925597       5.32441236       5.40885023      -1.21299929      -3.13926842      -3.79251414 
+Zr      10.02080625       2.68562575       2.72924285       3.71611882      -0.77710349       0.27646853 
+Zr       4.95259656       2.85628961       2.92397222      -0.81387233      -0.85175622      -2.86521408 
+Zr       0.15435895       7.56571671       2.50040963      -1.07114601       1.24465024       0.61845742 
+Zr       5.12778289       7.84472286       2.51741815      -1.04319300       1.38935719      -1.04530176 
+Zr       0.17254430       2.57776558       7.48439224      -0.33078938      -2.22421611      -0.39624516 
+Zr       5.31884104       2.55020276       7.60108591      -1.57723838       1.18855899      -0.43112504 
+Zr       0.23868864       7.38803651       7.66319510      -1.57248039       3.69305806       0.60970178 
+Zr       5.36538101       7.76375839       7.46477103      -2.00551154      -2.21860003       3.81555990 
+Zr       2.59857609       0.06118961       2.67056871       0.34654053       1.49127747       1.33541239 
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+Zr       2.68123630       5.34799377       2.47602425       0.11619924      -0.88128659      -2.11523231 
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+Zr       2.80077629       2.26177871       0.33922573      -1.34119316       2.05869428      -1.09830284 
+Zr       8.00863314       2.63406600      10.24785369      -2.09597620      -1.37003149       2.50689757 
+Zr       2.76968569       7.75611690       0.18133802       0.29419962      -0.57058257      -0.95844508 
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+Zr       2.62741919       2.59042912       5.28703448      -2.41220797      -0.33644299      -0.46278141 
+Zr       7.62412329       2.85627094       5.10011824      -1.54735465      -0.83258745      -0.98777870 
+Zr       2.53740549       7.76535174       5.17198329       0.62836762       2.01574539      -0.32232218 
+Zr       7.52656625       7.63204177       4.85654688       4.70627508       0.46395834      -1.78873593 
+O       1.36188144       1.30763851       1.37642539       0.42990844      -2.27027145      -2.15922968 
+O       6.81302153       1.03166131       0.58006877      -0.19336030       0.23855400       0.19266511 
+O       1.31147425       6.40068575       1.06083034       0.65091299      -1.30799893      -0.71670794 
+O       6.35631715       6.14966089       1.01106272      -0.92063130      -1.17797627      -0.62616370 
+O       1.18268961       1.36778263       6.10121432      -0.59508873       0.86672445       2.13676695 
+O       6.01700661       1.68155448       5.87388250       1.29488662       0.53102921      -1.26660491 
+O       1.53072905       6.48075172       6.24644530      -1.82802518      -1.63138273      -0.13820701 
+O       6.08854375       6.65620269       5.73217623       1.80783711       3.01809080       2.69714630 
+O       1.27122475       1.09698415       3.78600093      -0.67270798      -0.69831683      -0.71367471 
+O       6.43768946       1.64075089       3.35836228      -0.53617398      -0.56080399       0.30532974 
+O       1.21629636       5.97396199       3.62285384       1.73907693       0.96653661      -0.83313764 
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+O       1.29115930       1.32347607       8.94886494      -0.14906881       0.00089474       0.25005279 
+O       6.16119734       1.04978979       8.34884808       1.40366838      -0.99180637       1.05649628 
+O       1.33445387       6.17425395       8.73006908       0.11817481       0.25996275       1.43948296 
+O       6.45673861       6.30440829       8.52964652       1.37753113      -1.18519317       0.36156736 
+O       3.93036745       1.24104948       1.60511104       0.82574131       1.31902025       1.21980393 
+O       9.13425113       1.18907667       1.46836349       0.84424144       0.99538127      -1.93618515 
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+O       8.96470042       6.22106951       1.56480389      -0.68689287      -0.96530771       0.84428620 
+O       3.60846672       1.38114273       6.72056659       0.96915509       0.00090130       0.73515437 
+O       8.88474838       1.23526055       6.60001759      -0.97610937       0.16034236      -0.85583079 
+O       3.85371144       6.34156062       6.82283152       1.16040405       1.19822476      -0.08969657 
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+O       3.78711541       1.34652486       4.14194894       1.37692694       0.27655001      -0.10608531 
+O       8.64415067       1.31202557       3.97037514       1.40477764       1.71657851       1.76892542 
+O       3.76590822       6.54178414       3.79766658      -0.10531418      -0.03778130       2.72475916 
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+O       3.95093813       6.17793493       9.54040103      -1.72650863      -0.05583103      -1.63520882 
+O       9.19145365       6.24568855       9.40000699      -1.74388497      -0.56681745      -1.40791832 
+O       1.49582209       3.65377134       1.57151131      -0.69405745       1.36713443       1.16623725 
+O       6.56431568       3.50766170       1.17889965      -0.75990504       1.25030292       3.67375054 
+O       1.84301739       8.57179659       1.89065293       0.32058965      -0.11321645      -1.16901257 
+O       6.80736100       8.77644070       1.42228571       0.09443273      -0.97248646      -0.22269519 
+O       1.22124547       4.08607606       6.86075746       0.92704161       0.05015372       0.03759075 
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+O       6.55977200       9.15805733       3.93772438      -1.71923896       0.27343076       1.56616108 
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+O       6.75392523       3.82619210       9.31276928       1.25113402      -0.64077350      -4.25724752 
+O       1.53444808       8.90256456       9.45473415      -0.04829226       1.49917628       0.77229404 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290121.61726 pbc="T T T"
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+Zr       0.82729200       1.34862691       8.87970287      -0.30294029       2.58135417      -1.55090836 
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+O       9.86601177       7.60174460       7.49654397       0.45604973       1.39266999      -1.18540133 
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+O       2.38653878       5.40932456       9.58148676      -0.28890230       0.84674505       1.39704942 
+O       6.91975376       9.87036559       9.86690093       2.39596239       1.52524934      -1.98670322 
+O       1.84048962      10.03454889       9.67178216       2.97566911      -1.29259508       1.06049127 
+O       7.34330273       4.99574685       4.79074043      -2.20120290       2.65491980       1.43373261 
+O       1.97328902       4.85461464       4.45119149      -1.94660449       2.05423969       1.24865066 
+O       7.41392844       0.06170142       4.34696040      -0.16829569       0.25379980       1.41353533 
+O       2.44957328       0.09997103       4.68489161      -1.58789407      -0.08594298      -0.96393933 
+O       7.33240053       5.06597773       2.22028929       0.14078034      -0.96436302       0.31991965 
+O       2.58538745       4.81773057       1.89832120      -2.87794527      -0.97361601       0.00060224 
+O       7.69901736       9.79060507       1.66505203       0.79123501       0.63476404       2.67923479 
+O       2.27887231       0.13009272       2.11410474      -0.90357384      -1.85762267      -0.69127872 
+O       7.38061588       5.08867398       7.46747445      -0.70950432       0.08788543       0.08300520 
+O       2.28859274       5.24309196       7.11914988      -1.13231521      -0.78984780       0.29818351 
+O       7.26392487       0.14800385       7.29492298       1.22472878      -0.42937478      -1.41302316 
+O       2.44036070       0.27381754       7.09658614      -1.82103430      -1.57224412       2.75888621 
+O       0.00896199       4.98201821      10.20455199      -1.06730307       1.26286068       0.75263102 
+O       4.83100362       5.11418013      10.21477173       0.00237908      -0.36708268       0.15843666 
+O       9.61022800      10.13511743       0.09354330      -0.22026470       0.55160848       0.04856077 
+O       4.91220434       0.05468814      10.27357854      -3.96162328       0.21338135       0.38889612 
+O       9.79828310       5.50297716       5.23795090       1.74428286      -1.93405978      -2.05041093 
+O       4.67856004       5.08003716       5.22821628      -0.25479793      -0.46446181      -3.10108752 
+O      10.02452066       0.11437137       5.24520595      -1.71777474       3.30475521      -1.43458504 
+O       4.69497588       9.95586520       5.13036962       2.30381185       1.43477614       0.24578580 
+O       9.76457673       5.01299219       2.30514040       1.34245724      -0.98038192       2.19673567 
+O       4.90908193       4.90982625       2.36352673      -0.48871028       0.84671058       2.31504840 
+O      10.04408322       0.07574747       2.77558337      -0.63361159      -0.35773507      -0.85788120 
+O       4.84456546       0.00308066       2.47382551       0.14052407      -0.49611810       1.27621598 
+O       9.84703598       5.10356961       7.70744240       0.50848456      -0.53659047       0.67331808 
+O       4.80984097       4.99707449       7.41703346       0.13260309      -0.54740887       3.99172624 
+O       9.79539613       0.01585827       7.85122033       0.38498177      -1.14593462      -0.85213645 
+O       5.03267423       9.98026324       7.77191888      -2.43767384      -0.41527812      -0.49261572 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290122.6872 pbc="T T T"
+Zr       2.36003609       0.55407816       9.67060910       0.87625712      -2.76570451       1.45598526 
+Zr       7.34768940       0.33560238       9.65399577       1.68156304       1.05958402      -0.52451850 
+Zr       2.62180597       5.62278085       9.83831496      -0.06541186      -1.35958268       2.06343477 
+Zr       7.83003985       5.51638084       9.79584280      -0.92377667       2.15047384      -2.08861018 
+Zr       2.34418387       0.62915852       4.85726745      -4.32241924      -0.75182517      -2.28317869 
+Zr       7.35281474       0.53498486       4.56744245      -0.36023782       0.11616329       1.57378692 
+Zr       2.32161323       5.69990049       4.46218409      -1.42705458      -0.26397139       1.18899850 
+Zr       7.32727093       5.50306010       4.72576720       1.20953611       0.67727488      -0.25217752 
+Zr       2.39070816       3.01478371       1.65360080      -0.29029897       1.44486829       2.32591831 
+Zr       7.49458077       3.34801830       1.97502195       0.35253514      -2.31103523      -0.27440620 
+Zr       2.34448550       8.41993353       2.25325205       0.68805322      -2.17026854      -3.98047703 
+Zr       7.60225343       8.25366915       2.04605512       0.45571168      -0.09505586       0.16840881 
+Zr       2.52846813       2.89389418       7.10102333      -2.99718189       1.17637184       0.79212328 
+Zr       7.66491877       3.04732894       7.32618955      -2.58180819      -2.37096069      -0.33729537 
+Zr       2.59162251       7.97100657       7.11918824      -0.58894152      -0.74272718       1.07423481 
+Zr       7.53853604       7.86497940       7.20865820      -1.52429561      -0.68636384       0.05149313 
+Zr       5.03725832       0.75191534       2.02453194       0.16016459      -4.52450451      -3.53338126 
+Zr       9.90382809       0.54532766       1.96250343      -1.61965673      -0.95465497      -0.19926867 
+Zr       5.31009414       5.88698291       1.94866350      -4.28740042      -1.48910414       0.39052697 
+Zr      10.05553576       5.69899659       2.08659786      -0.80482434       0.41513933      -0.62803172 
+Zr       4.91989875       0.46388550       7.05502653       2.98619066      -0.12465501       1.23047756 
+Zr       9.90416818       0.25931756       7.39583166      -1.23426983       0.46469085      -3.48988778 
+Zr       4.93105225       5.36534349       7.13292976       0.71871042       0.63580139      -0.15440773 
+Zr       0.06973157       5.32639900       7.20307813      -1.09535914       1.24351406      -1.72418690 
+Zr       4.94856068       3.19241310       9.79360288       1.52581299      -0.60936191      -0.43500048 
+Zr      10.04234337       2.91625705       9.86296916      -0.46549215       0.11177665      -0.87012379 
+Zr       4.90899078       8.33507816       9.86248959       1.68178236      -2.71074958      -0.86793996 
+Zr       0.08848830       8.02936369       9.68096438      -2.05273553      -0.60262810       1.63840030 
+Zr       4.59560470       3.27539947       4.36256289       3.06831664      -0.51737628      -0.87119884 
+Zr       9.92245362       3.06637901       4.52409151      -0.32312006      -1.09670472       0.00336228 
+Zr       4.84218222       8.25936018       4.37005456       1.23540309       0.02147145       0.12740620 
+Zr       9.80355470       8.16554040       4.62300180      -0.39515386      -0.48117754       1.76117694 
+O       3.62021840       1.76011429       0.26012879      -0.20426229       0.82387405       0.56643886 
+O       8.64527771       1.86981122       0.41133047      -0.25784106      -1.39770432       0.59490083 
+O       3.82841756       6.79074953       0.41216118       1.67392085       0.40940075       0.44244457 
+O       8.94240115       6.81947521       0.56278215      -0.41627838       0.13319683      -1.04429985 
+O       3.77180500       1.80604972       5.51525006      -0.91448201      -0.98029528       1.24741611 
+O       8.63943799       1.66349533       5.54170112       1.50657205       1.94348265      -0.20888393 
+O       3.79904962       7.09267819       5.68287727      -2.26521851      -1.30643155      -0.40792522 
+O       8.52651465       6.75442027       5.75387563       1.99424387       1.98513475      -2.07020782 
+O       3.95884858       2.22944060       2.51615302      -3.27887734       2.64732149       2.60586034 
+O       8.73285622       1.86210301       2.96553131      -0.40679588      -0.55533460       0.43387801 
+O       3.69929051       6.91282348       3.02994133       0.21410230       1.43005022       0.00446776 
+O       8.48877335       6.65910046       3.10744040       2.59187909       1.51636725      -0.85832487 
+O       3.86163052       1.79889954       8.20436695      -1.65398012       0.31232236      -1.39041812 
+O       8.78365559       1.57974502       8.33371157      -0.07540278       0.36936889      -0.24641749 
+O       4.14030217       6.98088387       8.08292088      -1.49430099       0.31053888       0.83309755 
+O       8.95153730       6.70020287       8.03868362       1.79304189      -1.13714658       2.69538918 
+O       6.28727170       2.00575686       1.13879325      -0.78698292       0.34353086      -1.19943744 
+O       1.07666597       1.60939455       0.97884640       1.81222193       1.22433632      -1.46573795 
+O       6.34799818       7.10754007       1.02905511       0.40607828       0.58911282      -0.77392781 
+O       1.27551998       6.71963166       1.02305294       0.71593961       0.89840305       0.27680123 
+O       6.50309933       1.60749124       6.47916406      -2.15367917      -1.28838135      -1.29966896 
+O       0.92031868       1.89146850       6.04986497       2.59474779      -1.25915269       2.27003030 
+O       6.19544464       6.51958736       6.27445149       1.06574224       1.50172401      -0.42506050 
+O       1.09913321       6.82982255       6.21257187       1.75583006       0.73711550       0.05080610 
+O       5.77356727       1.53051116       3.62385059       2.99048383       1.80975091       4.39140967 
+O       1.27970647       2.00277770       3.60133926       1.03335769      -0.90556399      -1.71167312 
+O       6.43274065       7.08901436       3.73567241      -3.43503811       0.07544183      -1.01795197 
+O       1.02831786       7.00866472       3.59496569       0.43283111       0.41336464      -0.22914496 
+O       6.27659840       1.88811804       8.86883380      -0.18510403       0.30645397       0.85199125 
+O       1.07335390       1.69328618       8.75436525       0.85663251      -0.67707408      -0.91423261 
+O       6.71954012       7.00957806       8.95086964      -1.00452577       0.00457482       0.61599276 
+O       1.38376849       6.73071923       8.89542292      -1.03943495       1.46312900      -2.79456505 
+O       3.80848537       4.17898834       0.87181565       0.37459874       1.04427740      -0.15619557 
+O       8.88868639       4.22270050       0.91798039       1.38755653       1.78424860      -0.81647889 
+O       3.79129316       9.36883421       0.79292706      -2.33230578       0.43943593       2.76715032 
+O       8.71940190       9.38735975       0.60486863       0.08205808       0.29658707       2.16546665 
+O       3.50961156       4.34462958       6.07950933       0.26234589       0.56726027      -1.50169375 
+O       8.60519281       4.43699058       6.31654053       0.75136854      -0.49814060      -2.62022308 
+O       3.35000386       9.49929667       6.10361480       0.98918905       0.36320321       0.68918795 
+O       8.43454224       9.32319018       6.08010042       1.01802410       0.28283607      -0.74300649 
+O       3.47042641       4.48045189       3.41107141       0.31151802      -0.33880700      -0.49818234 
+O       8.59823638       4.31839530       3.46074045       0.98193969      -0.29173822       1.79942996 
+O       3.55377151       9.72265822       3.47126450       0.49220624      -0.46528422       0.19548846 
+O       8.85000513       9.45608202       3.42718267      -1.67800537      -0.19858060      -0.02333977 
+O       3.76808553       4.50916289       8.65551812       0.08208286      -1.92132602       0.41947072 
+O       8.91059405       4.13009463       8.67728582       0.14102916       0.70907913       1.80308947 
+O       3.69508586       9.38118189       8.75175510      -2.14983230       1.42664623      -2.64245020 
+O       8.60897024       8.99315126       8.51362698       2.17420510       2.23191991       1.53018119 
+O       6.32325772       4.56490607       0.40171573      -0.45476172      -0.13532154       1.14100797 
+O       1.24069302       4.24302039       0.27751976       0.35608716      -0.84432256       1.16943870 
+O       6.06370156       9.63969710       0.52424478       1.16736198       0.03565813       0.08771155 
+O       1.09958451       9.23932148       0.57242120       1.14389549       1.10381006      -0.19257627 
+O       6.12824570       4.07176317       5.51141138      -1.23268598      -0.76015345       0.91565875 
+O       0.99701156       4.28695399       5.44323038       0.77865158       1.86527160       1.85849746 
+O       5.94981052       9.43684095       5.55914137      -0.44377824       0.13963492       0.39595723 
+O       0.82503206       9.43486495       5.71115887       0.61133981       0.13577381       0.30947831 
+O       6.17723778       4.45952386       3.09306807      -0.98702603      -0.08692323      -0.03134112 
+O       1.05833416       4.53845765       3.17133163       0.47391915      -1.41544844      -1.98631154 
+O       6.17726057       9.37361237       3.01785626       0.71218822      -0.21132774      -0.68766810 
+O       0.99017603       9.39614363       3.14391060      -0.57514677       1.87221138       0.45914506 
+O       6.32173345       4.40042782       8.25187848       0.33780279      -1.17103056       0.36535209 
+O       1.21536932       4.08478704       8.10283520       1.54620212      -0.75198755       0.64476977 
+O       6.17004581       9.38406943       8.18902661      -0.50455982       0.60077396      -0.01298966 
+O       1.12527196       9.27181736       8.29672944       1.03651226      -0.43786538       0.04128492 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290123.29323 pbc="T T T"
+Zr       6.84102986       1.56087368       8.72284758      -1.60793620      -0.49761818      -0.56542403 
+Zr       1.83186089       1.48009961       8.59781424       0.14556459      -0.27511726       0.89298751 
+Zr       7.04321412       6.46130890       8.64354236      -3.33589183       2.35478925      -0.51639538 
+Zr       1.66625148       6.61203229       8.76549610       2.43959480      -1.29913510      -3.19057803 
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+Zr       1.68145680       6.84104332       3.76842005       0.36455756      -2.53081469      -0.60189076 
+Zr       6.81710152       4.05039863       0.99223103      -1.18964840      -0.45594746       0.29755450 
+Zr       1.97005806       3.95435912       0.86367489       1.15971778       0.08715304      -0.14617082 
+Zr       6.88516668       8.92959623       0.88431507       0.07420638       2.67279851      -0.85976969 
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+Zr       1.60333400       3.99072855       5.84141993      -0.84913698       2.86113748       2.05144635 
+Zr       7.02604959       9.10603997       6.07575983      -3.87906525       1.11331911       0.46299481 
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+Zr       9.53289468       6.51834027       0.88928730      -1.32613104       0.09026858       1.64123272 
+Zr       4.44317167       6.32567170       0.74531896      -0.41154948       0.04137494       0.90350699 
+Zr       9.29188280       1.61995319       5.97524543      -0.00927203      -2.13612352      -1.58317643 
+Zr       4.28933981       1.57506673       5.91568965       0.45581132      -1.55440763       0.93770055 
+Zr       9.31589023       6.55101007       6.17336351       2.38378161      -0.26374405      -1.72045584 
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+Zr       9.36344670       3.97242918       8.53778873       1.89919074       0.92140818       3.88757863 
+Zr       4.32423232       3.95363134       8.48598589      -0.79614833       0.94453361       1.26151316 
+Zr       9.53227168       9.15823404       8.85923860      -2.04585040       0.40917900      -2.11220439 
+Zr       4.54261240       9.03304821       8.65821835      -0.79283478      -0.05744384      -1.54699344 
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+Zr       4.33378525       4.09742458       3.64693287      -1.78442090       1.15733242      -3.01153136 
+Zr       9.40457198       9.11135369       3.47151186      -0.79817045       1.77331613       1.08885328 
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+O       8.05732503       8.11047480       9.86913801       2.10869286      -0.62801378      -0.78564219 
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+O       8.28279030       2.92769266       4.69475804      -1.20510410       2.29862650       1.63481205 
+O       3.12153129       3.05012141       5.16834652       1.31551498      -0.78307607      -1.84208019 
+O       7.78061789       8.29332573       4.36125154       0.71561297       0.97166028       1.70955245 
+O       2.95296025       8.09709297       4.98174422      -1.30660145      -1.12985428      -0.53834428 
+O       7.97640579       2.76094658       2.29148801       1.56657151       0.81290908      -1.51901725 
+O       2.89148035       2.84774217       2.59078137       1.08340645       0.10699953      -0.82108455 
+O       8.08533235       7.74472293       2.04111857       1.96934499      -0.71409917      -0.65739715 
+O       2.81332607       7.65812322       2.25503805       2.75409376       0.86767397       1.24127887 
+O       7.77453798       2.62310424       7.18666530       1.64081439      -0.98651410       0.93618441 
+O       2.91343275       2.79078911       7.48772421      -1.23804252      -0.91585516       0.73092097 
+O       7.95202495       7.61167996       7.21039571       0.64722256      -0.66676802      -0.14883563 
+O       2.95560783       7.76114036       7.57380940       0.27966430      -0.12638862      -0.05231117 
+O       0.56415439       2.59734208       9.82150579      -0.04878760      -1.27538017      -1.06139168 
+O       5.63774837       2.80027972       9.93549163       0.47629429      -0.91949349       0.02569806 
+O       0.48771546       7.63453622       9.97357894       0.04553411       1.11599063       1.02813429 
+O       5.78758735       7.81101242       9.82785280      -2.07193472      -1.07628571      -1.31999604 
+O       0.61816472       2.70865888       4.60561720      -0.38978569      -0.49958565      -0.34273496 
+O       5.43449499       2.84454459       4.63843220       3.22213689      -2.04961887       0.91993724 
+O       0.36993135       7.73967203       4.79341541      -2.39261660       1.39432507       1.52047657 
+O       5.01912883       7.63414613       4.51561271       3.28179508      -0.12226384      -1.12340704 
+O       0.68380537       2.68551024       1.92275960      -2.52908942       2.31942481       0.26984525 
+O       5.36523228       2.94085429       2.03061981       1.19278252       0.73124746      -0.44184330 
+O       0.41152135       7.95269022       2.33928717       0.61623473      -0.07779898      -2.30273538 
+O       5.62346870       7.93733959       1.97599166      -2.42638008       0.61780231       1.05632244 
+O       0.16263890       3.11146762       7.11675315       1.51668262      -1.78267015      -1.30483641 
+O       5.35260099       2.66689228       7.38004979       0.99204616      -0.55068185      -2.04448901 
+O       0.44266885       8.08899766       7.51374125       0.38127800      -1.05523502      -0.50915638 
+O       5.47228619       7.85273085       7.13481458       0.25820246       0.00905200      -0.12163167 
+O       8.39317135       5.72518006       9.68467516       2.28791143      -1.64515054       1.87483125 
+O       3.26352263       5.09808746       9.88638131      -0.49957176       1.36035174      -0.05948520 
+O       8.26053147       0.54604900       9.71658791       0.03505068       0.48148215       0.01864671 
+O       2.83960529      10.11074621       9.43686552       0.51837226      -0.11191612       1.26436848 
+O       8.16253460       5.80586593       4.56097262       0.91747176      -1.18549028       2.31113479 
+O       3.15494100       5.58093360       4.53942115      -0.85047909      -0.30851163       0.82155615 
+O       8.22109007       0.60936093       4.41103936       0.38855947      -0.76616406       1.33913389 
+O       3.09876621       0.27424934       4.38138195       0.33380465       1.34676291       0.55041355 
+O       8.27819408       5.29455362       2.06071547      -1.01030998      -0.46661106      -1.78704939 
+O       3.27034273       5.04071762       2.00224099       0.19143892       1.02807232      -1.43765578 
+O       7.92732001       0.29557102       1.91369093      -0.91356314      -0.33438967      -0.09427060 
+O       2.67283883       0.32756150       1.82254954       0.77335363      -1.75212988      -1.56032766 
+O       8.33657272       5.08050556       7.33916985      -2.63012603       1.08809567      -2.36298030 
+O       3.17184207       5.25334046       7.25722432      -0.57545997      -0.71383294      -0.06892606 
+O       8.25074665      10.02444731       7.11415669       2.35275327       2.09325899       0.54210953 
+O       3.17575498       0.15014021       7.07110276       0.82238428       1.55255871       0.17848892 
+O       0.75033660       5.04649092       9.78084446      -0.88356645       0.38296095       1.41251126 
+O       5.78567425       5.33868402       9.99091009       0.13272345      -0.52062539       0.20825239 
+O       0.43563661      10.06338083      10.21379676       0.17076064       1.47686367       1.54489032 
+O       5.42289071       0.15051107      10.09593718       0.76090318       0.26489394       0.55356041 
+O       0.45745061       5.34612496       4.76169577       0.30854717      -1.94586495      -0.86800875 
+O       5.73540137       5.14155755       4.70986068       0.13983311       1.10757472       2.05833490 
+O       0.49738053       0.00657470       4.86158440       0.59687695       0.91630842       1.24835299 
+O       5.73336315       0.40446555       5.07335132      -0.22171629      -0.81419404      -0.09810915 
+O       0.55842343       5.56755528       2.28593376       0.81291544      -1.28532366      -1.89093396 
+O       5.75522430       5.58571088       2.19873584      -0.48646515      -1.66683032      -0.79812006 
+O       0.11743185       0.47788202       2.45320303       0.76456010       0.01059742      -0.90610752 
+O       5.18949375       0.53776515       2.52491037       0.36279008      -1.98736359       0.06931633 
+O       0.59672734       5.56127915       7.12146101       0.42024859       0.08842291       1.84090036 
+O       5.71735175       5.27689556       7.48212299       0.44258699      -0.15613374      -1.44084670 
+O       0.37177333       0.38836217       7.53937907       1.79557092       1.61507054       0.00439104 
+O       5.91235541       0.09682742       7.53528074      -1.19872958       0.60215529       1.57097454 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.29041 pbc="T T T"
+Zr       2.74419769       0.52649088       9.52907192       2.17553805       1.19529743       0.35990116 
+Zr       7.80572630       0.66133323       9.55940848      -0.87757965      -0.22568291      -0.65012536 
+Zr       3.02517151       5.83345867       9.69965216      -1.18642860      -2.28123562      -0.54012034 
+Zr       8.07359994       5.88080282       9.66356660       1.94597142       1.11816362      -1.42855101 
+Zr       2.93674146       0.57911746       4.50776692      -1.36653477      -2.64206592       0.59290298 
+Zr       8.08826933       0.44989229       4.36824279      -1.47462081       0.50810541       0.79204869 
+Zr       3.03651552       5.67798599       4.61458499       0.37260651      -0.08765958       1.24632435 
+Zr       8.03700372       5.47829962       4.51529040       2.22428511       2.73186023      -1.98327919 
+Zr       2.84082692       3.06542869       1.70543381       1.96897860       1.23305956       0.61456442 
+Zr       7.87514805       3.04313478       1.52065972      -0.62888376       3.93755700       1.82748090 
+Zr       2.86607597       8.16862045       1.83733898       3.02188815       1.91165896       2.95920080 
+Zr       8.24543356       8.10141513       1.95612064      -0.82652283      -0.42098135       0.14273368 
+Zr       2.76160586       3.18627770       6.99628959      -0.90802956       3.37682637       0.98836194 
+Zr       7.82437500       3.34743714       6.97630111       1.43455057      -2.76855837      -0.64448443 
+Zr       2.85055461       8.24922831       7.19169718       1.30845989      -0.01917167      -2.70057277 
+Zr       7.78775148       8.38004984       7.11372099       1.10494403      -2.18099656       1.59251073 
+Zr       5.54428504       0.72894395       1.93835478       0.14504976      -6.33429591      -0.39471483 
+Zr       0.25614552       0.61909063       1.92299756       2.45071139      -1.08148506      -0.43101470 
+Zr       5.61334985       5.90033167       1.92400188      -1.58865409      -1.46782245       1.51313693 
+Zr       0.66481581       5.38001414       2.00255386      -3.35248830       0.79130938      -1.24570418 
+Zr       5.37528551       0.87811968       6.77475568       2.03255664      -2.43300429       1.50722089 
+Zr       0.07039967       0.53999992       6.91233705       1.82832082       0.66259116       0.15081273 
+Zr       5.50609888       5.74078944       7.01487131      -3.74476146       1.38627614      -1.52783067 
+Zr       0.26891346       5.67534064       7.22859777       2.84816783       1.04943139      -3.49310572 
+Zr       5.41289455       3.43082001       9.61862494      -0.64547389      -1.30308321       0.63666138 
+Zr       0.36424537       3.08410449       9.49814401      -1.29693143       3.29709044       3.01147933 
+Zr       5.43614660       8.40963035       9.83607077       0.23293674      -0.30035358      -1.66862478 
+Zr       0.32789735       8.36882930       9.68693792      -1.59080919      -0.49400992      -2.48840348 
+Zr       5.41491698       3.13021476       4.23581615       1.42289148       2.02337516       0.46451624 
+Zr       0.41856068       3.11075106       4.53654294       2.33865260       2.75644296       2.66158204 
+Zr       5.64896675       8.28507587       4.43766570      -2.57675639      -1.96544542       0.21654481 
+Zr       0.60180047       8.02623500       4.63533682      -0.34205501      -0.93246532      -0.26503632 
+O       3.77240731       2.21163519      10.23845944       1.10416077       0.05628042      -0.07742891 
+O       9.07093249       2.02345048       0.33360078       1.03787054      -1.66214859      -0.14062168 
+O       4.01082526       7.15569982       0.25742805       1.60202340       1.32184431       1.01551256 
+O       9.45215027       6.98458047       0.26828440       0.15558799       1.46005447       1.31314159 
+O       4.51529832       1.54083145       5.14252445       0.25544590       2.45764768      -1.10051552 
+O       9.19285198       1.74593288       5.48789585       0.12986549      -0.23585962       1.18248695 
+O       4.08560960       7.21102586       5.48498299       0.76184760      -1.97185359       0.90636928 
+O       9.45895381       6.69517375       5.47020222      -1.45487021      -0.21825902      -0.50075799 
+O       4.59052872       2.19324842       2.57670052      -2.05326367       2.19115015       0.67995158 
+O       9.93153317       1.88426637       3.28275397      -2.93735426      -2.51461782      -4.73840328 
+O       4.64284028       7.38540301       2.96155762      -0.56896913      -1.67714752      -2.83243173 
+O       9.69636359       7.08635422       2.86769311       0.33539410       0.00086247      -0.42524727 
+O       3.82574125       1.71082678       7.47134158       1.53104093      -1.71045978       2.17792148 
+O       9.23673469       2.17596108       8.14920654      -0.00283522      -1.75744513      -1.16546476 
+O       4.06013048       6.78096937       8.08095233       1.36345385       0.66351876      -0.04487414 
+O       9.29889388       6.95137687       8.13000317      -1.62467505       3.58281286       0.47199577 
+O       6.24232677       2.11156661       0.65602860       2.50334518       0.38050529      -1.64726815 
+O       1.58371730       1.89762064       0.76935170      -3.06011096      -3.61184640      -0.24878714 
+O       6.69129305       7.00181687       0.72665764       1.85337778       1.05302698       0.58879151 
+O       2.06118171       6.55526423       1.20204128      -1.06207156       0.07795122      -2.00796391 
+O       6.85307378       1.95918275       5.76331742      -1.24478694      -1.36390725      -0.28972111 
+O       1.50874995       1.73065764       5.93728875       0.64021410       0.86540168      -0.04072183 
+O       6.66628205       7.01354471       6.01071531       0.52662494      -1.54288734       0.14260189 
+O       1.61402274       6.80366030       6.07618042       1.24752810       0.83245583       1.04038867 
+O       7.08583454       1.68896851       2.91353515       1.87510658      -0.21106643       1.80680037 
+O       2.15209206       2.17661880       3.53659987       0.57673111      -0.75322006       0.26110585 
+O       6.99485417       6.92837810       3.27301578       1.18144481      -1.53754434       0.99259053 
+O       2.25143223       7.17320823       3.69854628      -1.82993680       0.75602557      -1.59518165 
+O       6.79515315       2.10330168       8.29637472      -2.22618901       0.36648852       1.70846885 
+O       1.65826804       2.20370071       8.49085236       1.31465333      -2.05126619      -0.36324334 
+O       6.89327921       7.23996390       8.73946325      -1.20632775       0.35399128      -1.19194684 
+O       1.81434005       7.41664393       8.68405016      -0.92389204      -1.60007447       2.31875340 
+O       4.21307312       4.68517308       0.89540126       0.89686499      -0.74257345      -1.22071607 
+O       9.36681061       4.51488651       0.86403337      -1.04040924      -1.15362136      -0.05741594 
+O       4.09175977       9.71459450       0.98522659      -0.24669790       0.11866671      -1.24162774 
+O       9.13441979       9.63632004       0.59829321       1.25049641      -0.05985550       2.20631569 
+O       4.55634118       4.15028951       5.96928841      -1.59554577       0.18439720      -0.40707553 
+O       9.30041043       4.40405942       6.14532512      -0.33101810      -1.79746530      -1.17835595 
+O       4.27872620       9.50482730       6.04654553       0.16019253       0.29437974       0.36101252 
+O       9.44687829       9.11981360       5.85213558      -2.11166650       1.89081650       1.50322415 
+O       4.44381759       4.79452436       3.46920145      -0.55760621      -0.54501434       0.72435318 
+O       9.33837348       4.42946833       3.35131763       0.19314982      -0.54242063       1.46743654 
+O       4.55235094       9.68171805       3.55634404      -1.82520333       2.46411666      -0.18405135 
+O       9.47993025       9.50765811       3.40109576      -0.37015987      -0.50651077      -1.72438942 
+O       4.30597947       4.46216424       8.41815562      -0.49015362      -0.55504226       0.59625659 
+O       9.55189382       4.69356778       8.73529423      -1.67362046      -2.60027586       1.74445990 
+O       4.18471524       9.49283920       8.64860395      -2.21890432       0.44606826       0.33068454 
+O       9.03940222       9.56544497       8.57566835       1.21632138       0.18584490      -1.48896986 
+O       6.89260956       4.57365467       0.06677837      -1.66098283      -2.83492329       1.60157589 
+O       1.75432075       4.26105822       0.47037058      -0.70164962       0.91277666      -1.04181385 
+O       6.61073235       9.60519357       0.45042037       1.44210257       1.86523499       0.42047755 
+O       1.74028554       9.24238692       0.44136105      -1.23634391       1.35056632      -0.34769615 
+O       6.85633955       4.26059280       5.32669587      -0.45555012       0.63984070       0.99687195 
+O       1.71468976       4.42337968       5.78090662      -0.04935050      -0.84346021      -1.89725392 
+O       6.94748559       9.29314664       5.56822786       1.02977392       4.47182665      -0.55583491 
+O       1.65434833       9.29517824       5.80380507       1.37630099       1.95348664      -1.30934777 
+O       6.69685888       4.24914024       2.77621677       0.00737275       1.05418338      -0.29462981 
+O       1.80787147       4.38325352       3.13464101       0.17756653       0.63111278       0.35284993 
+O       6.89793215       9.23786873       2.99593648       1.29616407       2.04846817      -0.86997019 
+O       1.78297646       9.77617067       3.11387948      -0.46466010      -0.89147758      -2.00821045 
+O       6.95364402       4.85772637       7.88336777       1.31789351      -1.07854859       1.93332714 
+O       1.82592715       4.76736005       8.22434802       0.27327270      -1.29781920       0.16918051 
+O       6.61095372       9.67529135       8.14536085      -0.05474655       0.98447678      -0.60852859 
+O       1.47729620       9.71672662       8.11935612       0.19638303       0.91160329       2.01514412 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290121.92437 pbc="T T T"
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+Zr       5.60221475       9.96760832      10.09834184      -2.23498276       0.36144584      -1.56004743 
+Zr       0.43695635       5.29366563       0.12437621       0.28289907      -2.51004015      -0.32358154 
+Zr       5.63817780       4.91628623      10.20768626      -2.75994237      -0.91042194       0.38172242 
+Zr       0.13953204       0.29064151       4.92132288       0.19042656      -2.58893666       1.40513287 
+Zr       4.92051812       0.26592984       5.20684070       1.10762717      -0.43946341      -0.16993151 
+Zr       0.05608421       5.08232197       5.32623446       1.71364802       1.06190637      -0.82422288 
+Zr       5.17400640       5.27403705       5.22811615      -0.27392473       0.17714757       0.80600231 
+Zr      10.12255040       2.70569673       2.74285427       2.74603876       1.63942586      -2.54272868 
+Zr       5.04214814       2.88728535       2.64195799      -0.98267009       0.17681038      -1.71244184 
+Zr       0.16263436       7.74969644       2.66927602       1.43514562      -0.12543187       1.06352002 
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+Zr       5.48371172       2.67597715       7.63287116      -1.68234868      -4.37363521       1.11568317 
+Zr       0.39187613       7.43797248       7.78963483       1.90814574       0.92983279      -1.38349500 
+Zr       5.62103566       7.44405843       7.61778244      -2.51312446       1.93477674      -0.29993416 
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+Zr       7.57030386       0.06934620       2.32779141       0.32805338      -0.04055957       1.08327839 
+Zr       2.76266063       5.31770166       2.58048363      -0.23404363      -3.19955621      -2.00526750 
+Zr       7.76260767       5.12286517       2.31316399       0.03435550       0.55117032      -1.49664789 
+Zr       2.84563621      10.07635489       7.81546244       1.43937531      -0.77075048      -0.37572477 
+Zr       7.97421139       9.96686714       7.42218820      -1.44555299       0.03336554       1.44821775 
+Zr       2.80498732       4.90500199       8.01939906      -1.44094628       3.27479927      -3.05793997 
+Zr       7.98737856       4.82861705       7.63998554       0.11761477       1.88764446       1.04269132 
+Zr       3.01508527       2.55040786      10.16122831      -1.30951495       0.70531398       3.53579594 
+Zr       8.01948262       2.38099102       0.11706088       0.05947715       1.81404600      -0.71644468 
+Zr       3.12021609       7.46788899       0.05629015       0.57655345       0.54685564      -1.12689143 
+Zr       8.19575841       7.88123498      10.05619074      -0.74544307      -2.41534015       4.30475654 
+Zr       2.51161610       2.74377759       5.56539202       2.22936782      -2.02085332      -3.48923977 
+Zr       7.57507434       2.89076325       4.85730132      -0.76941998      -2.28537772       1.95848362 
+Zr       2.67161258       7.75377438       5.36959317      -0.26484538       0.22795560      -0.52484498 
+Zr       7.82925309       7.94219992       4.88303454      -1.23729664      -0.04133317       0.74821813 
+O       1.82722019       1.26422829       0.75147357      -3.10814465      -3.45562852       0.99776013 
+O       6.59960450       1.21629791       0.81043112       0.22395256      -1.64383774       0.14092053 
+O       1.65770894       6.47320200       1.15682522       1.60180259       0.47047475      -0.17876384 
+O       6.97175360       6.02837318       0.50430253       2.21399818       1.52686088       0.85620222 
+O       1.41667037       1.10173726       6.22314936      -1.18587864       2.62976424       0.00745321 
+O       6.16858953       1.67963039       6.02925560       0.45341652      -0.76096034      -2.45840023 
+O       1.41521886       6.40332124       6.38725033       1.11002781      -0.18533081      -0.80088734 
+O       6.77785081       6.48332956       6.01411982      -0.12745486      -0.22179900      -0.78655714 
+O       1.09957095       1.18374737       3.30126687      -0.02303786      -0.41609419       0.84641477 
+O       6.34211118       1.63513480       3.35568525       1.22055616       0.05297870       0.68392617 
+O       1.81774781       6.51195934       3.69568116      -1.19520081       1.22713521       0.91669175 
+O       7.03726500       6.80135972       3.14710337      -0.48629140       0.83399198       0.95674805 
+O       1.61779379       1.43241662       8.66272488      -1.01181620      -1.18165456      -0.06059775 
+O       6.59022976       0.99373440       8.43264914      -0.86909291      -0.02234868       0.59441123 
+O       1.85980507       6.32894239       8.97442537      -2.05369076       1.29734870       0.38883466 
+O       6.38780990       5.77659683       8.33995443      -0.21741912       0.84609164       1.44848175 
+O       4.03172437       1.50049963       1.64936094       0.18131280      -0.41190839       0.58574670 
+O       9.07183528       1.27600763       1.63990735      -0.84064976       0.41180685      -0.13163008 
+O       4.36334349       6.39543424       1.64815958      -1.26825837      -0.02138599       0.35191509 
+O       9.41455569       6.46508090       1.44160565      -2.03031516      -0.10810241       1.35709231 
+O       3.84227919       1.38693257       6.89781201       0.75462417       0.96665204      -1.04575924 
+O       8.67811526       1.41086297       6.52278711       2.14016528      -0.50761039       1.17299401 
+O       4.05201750       6.42251198       6.90739961      -0.00044162      -0.62494508      -0.54520683 
+O       9.21418602       6.16174641       6.93204392      -0.29284787      -0.34371009      -1.44851873 
+O       3.40462308       1.24754543       4.33601670       0.21697163       1.57296083      -1.12568126 
+O       8.96895343       1.67784672       4.19689865       0.01901033      -0.46987810      -1.08744974 
+O       4.42976309       6.82053847       4.39003112      -0.17364600      -0.03814250      -0.65940454 
+O       9.45600316       6.80437965       4.50359519       0.23736566      -1.05329730      -1.53482251 
+O       3.96840478       1.04129404       9.35001515       2.35535927      -1.26697377       0.40511179 
+O       9.11662810       1.12681918       9.32782550       1.83752569      -0.16747645      -1.21127333 
+O       4.23562210       6.19731785       9.50798234      -0.19921800      -0.47644821      -0.56404277 
+O       9.36921054       6.50983052       9.20294599      -0.20951781      -1.81234981       2.15202339 
+O       1.50853119       3.79325450       1.57832022      -0.62047185       1.74687551       1.18092229 
+O       6.65319261       3.56679659       1.33050503      -0.64144572       1.62398581       0.95382203 
+O       1.46697723       8.94088366       1.48598000      -0.37430109      -0.50753323      -0.48692226 
+O       6.66122846       8.74211590       1.17151567       0.40684161       0.98926093       0.63728396 
+O       1.42014710       3.70270026       6.73707876      -2.42840941       1.29811314       3.55824618 
+O       6.62620993       3.82648019       6.64357270      -0.28263392       2.17091761      -2.86975272 
+O       1.48118613       9.07789324       6.77634414       0.62717573      -3.11051297       0.76187185 
+O       6.40181652       8.97749280       6.43047345       2.82307841       0.07726434       0.86677700 
+O       1.31517596       3.82638393       4.24035120       0.52285494      -0.58923510       0.03618420 
+O       6.51708014       4.22266703       3.78104266      -0.76163915       0.76277431       1.20634792 
+O       1.51507018       8.99664829       4.25418884      -0.63569408       0.29000608      -1.50924546 
+O       6.57139017       9.47131734       4.08640740       0.74223978      -1.54523997      -2.11158212 
+O       1.62181161       3.99371532       9.40302024      -0.26109697      -0.99915633      -0.50099491 
+O       6.52091840       3.41518535       9.24534957       1.06679443      -0.23591718      -0.01957508 
+O       1.88798641       8.82368435       9.23898905      -1.53592557       0.37535928       1.16085845 
+O       6.89172488       8.72535424       8.90617897      -0.51582587      -0.77952808       0.09520231 
+O       3.89899757       3.95915451       1.05196861       2.25335949       0.26961174      -0.46861468 
+O       9.18755206       3.78540975       1.19282275      -0.84320264       1.11706787      -1.88621495 
+O       4.30635514       8.86942743       1.04117459      -1.58082868       1.18337013       0.64510087 
+O       9.09364495       9.09315435       1.04732132       1.03579559      -1.00816859      -1.44559500 
+O       3.87575605       4.03929299       6.25227078       1.22154489      -0.42121061       0.65498449 
+O       8.98526232       3.73732115       6.18042686       0.66677694       0.16671033      -1.02015711 
+O       4.12695195       8.88171577       6.26000004      -1.54630342       0.97003446       0.98640716 
+O       9.28429551       8.82324748       6.22292521      -1.63225651       0.33382958      -1.01879336 
+O       3.96443139       4.29843966       3.84626642       0.32128196      -1.70695316      -0.86741155 
+O       9.05936435       4.14084859       3.63637885      -1.41578759       1.43364343       1.94030265 
+O       4.00384367       9.09797960       3.73171045      -1.14305666       0.75372027      -0.85903788 
+O       9.05632283       9.10214788       3.59887589      -0.84791448       0.94177730      -0.66511715 
+O       4.01168580       3.66487510       8.67907193       2.43040265      -1.43747315       1.55624810 
+O       9.04821641       3.75456232       8.83423503       1.59743690      -1.73584437       1.67233072 
+O       4.25973360       8.68419529       8.89175426       0.90174522       0.17791076      -1.31921120 
+O       9.36374073       8.83996023       8.77391629       0.38185101       2.40052544      -0.10020602 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290123.71692 pbc="T T T"
+Zr       4.95972180       0.96316822       8.92354326       0.70733573      -0.74884643       1.34058630 
+Zr       0.30937768       1.29694974       9.21581645      -3.12366585      -0.97552603      -2.01864226 
+Zr       5.01088864       6.13270741       9.11766587      -0.36452550       2.49271916      -0.90576487 
+Zr       0.16209225       6.08672619       9.06747785      -0.94153672       0.98558928       0.84169132 
+Zr       5.11367575       1.07864819       4.06010832      -0.30566844      -2.52253880       0.82618847 
+Zr       0.06297304       1.06322658       4.01103370      -1.12107896      -1.12498995      -3.31337408 
+Zr       5.21544296       6.28299099       3.68363666       0.55740214       1.05835196      -0.10986078 
+Zr      10.02028339       6.26135111       3.71375138       2.03960671       0.09319990       0.25679910 
+Zr       5.12512157       3.49858725       1.45787683       0.48051860       1.78968008      -0.72522884 
+Zr      10.10057965       3.52693252       1.33473404       0.25456337       1.31008829       0.04871255 
+Zr       4.96571724       8.72104983       1.41486041       1.06733084       1.19814829      -1.02618537 
+Zr      10.04343158       8.70748031       1.29621217       1.15932625       1.38791292      -0.69430885 
+Zr       5.32167380       3.79242474       6.43250042      -1.33559985      -1.30122223       1.63112298 
+Zr      10.10525956       3.93092307       6.52296488       0.71733151      -1.84017045       0.97884777 
+Zr       5.13854199       8.57568510       6.48445860       0.73527716       2.08238071       1.78690251 
+Zr       0.03846031       8.83721601       6.75363024      -0.24961575       0.18650715      -1.64136430 
+Zr       7.59759537       1.07958227       1.34484485      -0.48003511      -3.79170761      -0.82442936 
+Zr       2.50758933       1.18599155       1.37607963      -0.55704132      -2.49556624      -0.74485249 
+Zr       7.52340023       6.16150109       1.01467392       1.13040185      -0.18370540       2.01242885 
+Zr       2.48894725       6.06292640       1.18258856       0.03996503       1.99974457       1.06551269 
+Zr       7.60421445       1.13421888       6.59742704       1.18419988      -1.05943876       0.58439255 
+Zr       2.35555189       1.43437213       6.23721431       2.47126399      -4.67753291       4.30145945 
+Zr       7.60856716       6.16752435       6.55732568       0.84199754       2.00980006      -0.27844311 
+Zr       2.61598204       6.23034819       6.43200914      -0.13097560      -2.13369341       1.47316814 
+Zr       7.57076284       3.39894093       9.31914280       1.52302191       0.85395444      -3.44407105 
+Zr       2.70697595       3.55683945       9.04709608      -1.18230251       1.32471714      -1.09435752 
+Zr       7.68141253       8.82632814       9.04824315      -0.27631376      -0.04812421       0.91109683 
+Zr       2.49651740       8.58692136       9.24236229       0.94022446       2.44599011      -1.71129966 
+Zr       7.65683315       3.45612485       3.86883554       0.66628124       1.47037373      -0.67896498 
+Zr       2.56624332       3.75006773       3.78200612      -0.07996169      -0.54125688      -0.16844912 
+Zr       7.81249527       8.69397300       3.88784908      -0.58607709       0.30241545      -0.45918839 
+Zr       2.67365277       8.62775492       4.02923693      -0.54108928       1.16871487      -0.81541782 
+O       6.48981747       2.44313865       0.15391709      -1.28414801      -0.86550833       1.05722085 
+O       1.53541638       2.57527483       0.15320996      -1.56561362      -1.27594801       0.07460640 
+O       6.33207860       7.29347227       0.07464466      -0.46581230       1.69992904      -1.81895512 
+O       1.18479414       7.51719095       0.09855918       1.92950213      -1.02085613       0.30369774 
+O       6.50969848       2.50035004       5.29367310       0.30590595       0.15331588      -1.07271437 
+O       1.27419583       2.67905697       5.31389384      -0.95258241       2.17480105      -3.34920348 
+O       6.75054653       7.66011414       5.21541176      -0.56761601      -1.24656541       1.33461856 
+O       1.69333006       7.51543573       5.41119170      -0.75721026       2.44916664      -1.00780815 
+O       6.24533241       2.30859931       2.76918660      -0.98213952       0.90880359      -0.41471931 
+O       1.11168480       2.26300366       2.73530789      -0.35803068       2.29558429       0.30900457 
+O       6.39760009       7.40434511       2.50938705      -1.21830318       0.15892623       0.86749378 
+O       1.08252143       7.47015627       2.67628596       0.80397422       0.23813302       0.77690656 
+O       6.24163243       2.18427065       7.73819827      -1.47220534       1.79825980       0.84209799 
+O       1.07534932       2.44407059       7.77979197       0.94043290       0.46936420      -0.03767265 
+O       6.21354337       7.36783422       7.80970163      -0.26334599      -1.23395702       0.26333006 
+O       1.12936081       7.56654726       8.00589139       0.07354289      -0.72280865      -0.21190965 
+O       9.03290534       2.19253351       0.00571034       0.89238370       0.32110896       1.02124697 
+O       3.86758696       2.38006772      10.15312684       2.30916043       0.14306235       1.47203257 
+O       8.91167447       7.38907859       9.97423795      -0.24547405      -0.83998575       2.12885830 
+O       3.91125582       7.51099034      10.34711555      -0.65958604       0.20482455      -0.96128044 
+O       9.04902949       2.09211716       5.12267903      -2.12746742       1.82490932       0.93060287 
+O       3.85570126       2.30189177       5.15442132       0.90294232       2.36246129      -1.47632996 
+O       9.27492324       7.53093741       5.05051705      -0.14905158      -1.39262829      -0.42176509 
+O       4.32492525       7.60636131       4.98015031      -2.24220504      -0.62308143      -1.09660089 
+O       8.69682339       2.33594968       2.35287379       0.62982991       1.41368191       2.93274244 
+O       3.62803638       2.43596100       2.39635760       0.95800045       1.38273020       1.40605447 
+O       8.77119236       7.51938217       2.22405479      -0.84580338      -1.55727971       1.34351638 
+O       3.74383505       7.39384114       2.39080075      -0.25037035       1.62790159       1.72405404 
+O       8.83539150       2.37714098       8.03269292      -1.62249873       0.64649093      -1.73394212 
+O       3.53419024       2.42318390       7.61255795       1.79316097      -1.37104821      -0.81820057 
+O       8.66028604       7.63510025       7.69754245       1.14794182      -0.64368032      -2.41490307 
+O       3.73835525       7.43189334       7.67770961      -1.24593541      -1.23180590       0.14478524 
+O       5.90699966       4.93562234      10.36246272       2.03845832      -2.03706772       0.48147880 
+O       1.02770334       4.99136815       0.12079069      -1.02243227       0.20687198      -1.29233738 
+O       6.30562867       9.93665671      10.31479732      -1.10007654       0.42401993       1.77026507 
+O       1.18443788      10.03644501      10.22797313       0.70954580      -0.53100987       0.17998909 
+O       6.01088477       5.23963931       5.16334360       0.88967563      -1.61875101       1.62483986 
+O       0.69936586       5.35380275       5.35723011       1.18342272      -1.14436842      -0.49871255 
+O       6.07808625       0.01434701       5.52073218      -0.10094828       0.83370185      -1.17798039 
+O       1.05117708       9.88837645       4.92058889       0.86823634      -0.36533066       1.92795673 
+O       6.49561289       4.83745540       2.51850282       1.71688993      -0.91817619       0.08910768 
+O       1.50305201       4.84894821       2.54122178      -0.08738605      -0.47256475       1.05326389 
+O       6.43799798      10.01775992       2.87484343      -0.11401377      -0.39047490      -0.96471641 
+O       1.29368649       0.05153620       2.45440079       0.38680415      -2.25221396      -0.94024123 
+O       6.77436444       4.60528167       7.58660603      -1.33054335       0.26724461       0.87089996 
+O       1.53253127       4.89769721       7.81789790       0.15489462       0.71943653      -0.54171704 
+O       6.55146540      10.00741676       7.93175709       0.41152687      -0.39620514      -1.64160178 
+O       1.75099549       9.98696491       7.54729439      -2.14896877      -0.23089636       0.41876462 
+O       8.61091876       4.65034525       0.09424988       0.18511140       0.74436246      -0.42122295 
+O       3.54664419       5.04952127      10.20933216      -0.36489863      -0.90560923       0.28906145 
+O       8.77701590       9.99629366       0.05053748       0.38667320      -0.69093703       1.24413184 
+O       3.74068081       0.01453533       0.27558553       0.06098071      -1.34575523       0.14295512 
+O       8.54004343       4.57941037       5.41061969      -1.77534316       0.84770380      -1.42247108 
+O       3.41831291       5.18334291       4.77176271      -0.03211794      -0.19571558       2.38705498 
+O       8.61807066       9.72148779       5.45013248       0.14482151       1.74682774       0.31323194 
+O       3.57330320       9.97935210       5.35763330      -0.01304408      -0.24546416      -0.22596086 
+O       9.09985962       4.92537391       2.56646193      -0.67432235      -0.93769138       0.85429708 
+O       4.21331013       5.05484952       2.58603880      -2.77030520      -3.72459609      -2.93594899 
+O       8.90538431       9.90819249       2.68026017       1.22899458       1.85892966       0.27697794 
+O       3.87333916       9.93528778       2.84621247       0.48486619       0.16519513      -0.51715714 
+O       9.14797288       5.06279641       7.83434502      -0.57831147       0.77530375       0.47937998 
+O       4.02214053       4.84412635       7.76579097       1.16424192      -0.12245947      -1.27366645 
+O       9.09069612      10.10356161       7.93965290       1.02461824      -0.01368035      -0.09549927 
+O       4.07151800       9.62970935       8.14608096       0.42101060       0.98509958       0.04400594 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.85022 pbc="T T T"
+Zr       8.44018947       1.77854743       8.32784548      -0.04780460       1.15485165       1.09831464 
+Zr       3.12837372       1.68350522       8.31935933       2.75598915      -0.04154283      -1.41270499 
+Zr       8.30390768       6.98745218       8.30554132       0.45963624      -3.06949010       0.29238931 
+Zr       3.07134740       6.82211967       8.00440208       1.51909843      -2.08351467       1.56155409 
+Zr       8.44858892       1.87387776       3.11113135      -1.07261709       0.19367709      -0.82023643 
+Zr       3.22797045       1.76498181       3.36052534       0.15987712       0.57549578      -1.86655672 
+Zr       8.29653466       7.23097007       3.09985459       0.01551474      -3.52531217      -1.09864259 
+Zr       2.88829558       6.98406800       2.93014140       1.24550259       0.74219649       0.76907035 
+Zr       8.17715444       4.30063359       0.60790862       1.06959291       1.36425378      -2.86843072 
+Zr       3.42636702       4.10269959       0.54131670       2.26216397       2.71422067       1.62876781 
+Zr       7.98745337       9.34624302       0.36588713       2.21988527      -0.50983292       1.00045863 
+Zr       3.41664111       9.29897578       0.30111424      -1.68485786      -0.11964645       0.83603825 
+Zr       8.30801477       4.18536256       5.86275323       0.95015511       2.62244119      -1.26746357 
+Zr       3.20851809       4.33320274       5.50922405      -0.73932358       1.39948948       1.54686256 
+Zr       8.18752144       9.41601137       5.64502089       1.80085020       0.48634950       0.87362129 
+Zr       2.85468428       9.36843932       5.56829052       0.86412471      -0.39015488      -0.59750274 
+Zr       0.92317625       1.84202264       0.48090813      -2.72039772      -1.86303847      -0.80691333 
+Zr       5.75958092       1.69214943       0.66760805       2.47908472       1.43873619      -0.21327844 
+Zr       0.53979748       6.97076456       0.45970250      -0.91880374      -0.53006990       0.39537796 
+Zr       5.67656086       6.84130716       0.49283777      -0.74405669      -1.53225239       1.02388426 
+Zr       0.86398027       2.08219739       5.98410423      -2.64035828       0.69604373      -1.31388424 
+Zr       5.99607847       1.68815113       5.65413770      -3.45416428       2.23428575       1.73425762 
+Zr       0.45412661       6.63101502       5.73888165      -0.97093975      -0.13418459      -1.29637749 
+Zr       5.54176377       6.90572061       5.71874299       0.13593776      -1.12879788      -1.03782161 
+Zr       1.07390049       4.47588727       8.46001207      -4.66417369      -2.18410544      -1.46910192 
+Zr       5.79455624       4.25161543       8.21915534      -0.11958241      -0.32323186       3.47323107 
+Zr       0.70033180       9.37424067       8.22398502      -1.41330122      -0.02675314       0.82218539 
+Zr       5.67428600       9.43587801       8.11808251      -0.63183725      -1.41359514       0.27608711 
+Zr       0.72542969       4.44431058       2.95664881      -0.37147590       0.60897775       1.10632538 
+Zr       5.91602733       4.34004080       3.28577444      -0.79393254       1.74052500      -1.02142703 
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+Zr       5.73549277       9.40758405       3.06508087      -0.79702062      -0.36611849      -0.38513755 
+O       9.57055495       2.98261864       9.97909904       1.41833608      -0.34134574      -0.17098932 
+O       4.84705152       2.97593307       9.99999008      -2.10098923       0.65260103      -0.64102149 
+O       9.34717857       8.09292958       9.77581933       0.81114411       0.16056114       0.28908253 
+O       4.56710296       8.09541212       9.59329454      -0.39719410      -0.71732122       1.07451482 
+O       9.43004130       2.74167545       4.67839131       0.99766510      -0.59935674       1.05690638 
+O       4.41636194       2.96596243       4.79955775       0.87542726      -2.83328384      -0.53302836 
+O       9.21379091       7.75938231       4.84308389      -1.03677795       1.14699977      -0.40188702 
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+O       9.33454595       3.52291104       2.06661126       2.00877561      -1.44867002       2.43982137 
+O       4.36379754       3.12849524       2.21516381       0.22254704      -0.91464652      -0.24120088 
+O       9.78134720       8.37654076       2.00418554      -2.33622057      -0.66746777      -0.79788238 
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+O       9.58955185       0.78649849       1.66235357      -1.38112993       1.59611901      -1.20995491 
+O       4.47703378       0.50147289       1.49939802      -0.56699093      -0.52706725       1.57491211 
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+O       1.96354948       0.78544445       4.65747929      -1.93363266      -0.67850086       0.14547477 
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+O       1.93082602       5.56074752       6.89669014      -0.58121734      -0.16939706       0.90867216 
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+O       1.58587993       0.75160633       7.27040795       2.41909594      -1.34410672       0.24871231 
+O       6.97546414       0.52371503       7.10053850      -0.13838255       0.08658207       0.62998526 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290124.62006 pbc="T T T"
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+Zr       7.50712880       0.36909828       9.69820660       0.32579837       1.05058619       0.61639436 
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+Zr       2.29071546       0.57530028       4.75565803       1.13976888      -0.44267271      -1.40449903 
+Zr       7.36784850       0.45008348       4.73079425      -0.81307001       2.40565556      -2.14204185 
+Zr       2.15634233       5.52116937       4.43353339      -0.35428564       2.27660749       1.87299462 
+Zr       7.31878047       5.61023852       4.78565898       0.41706451      -3.10422654       0.29311046 
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+Zr       7.53390754       3.35401133       2.00042480      -1.60271014      -2.51941679       2.79317583 
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+Zr       7.30724303       2.85654687       7.24321893       2.29179895       3.24058375       0.71613847 
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+Zr       5.03485782       3.11197120      10.00671377       0.66443294       0.99455331      -0.42885297 
+Zr      10.01557490       2.81277598       9.77423394      -2.20307971       1.15063468      -2.07017207 
+Zr       4.78654095       8.30887135       9.70478900       2.71324291      -0.87006154       0.98007237 
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+Zr       9.89078056       2.97851522       4.49435068      -1.37273550       0.32209317       0.18322911 
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+O       6.51746375       7.07905474       0.94359744      -0.78156044      -0.25680064      -0.12753287 
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+O       1.25337456       1.65108395       6.05941632      -1.11092929       1.73606542      -0.52962999 
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+O       0.82091756       6.79438585       6.21504363       2.01040060       2.99063056      -0.78254396 
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+O       1.29496067       1.65503304       3.28951035      -1.23829862       2.63717236       0.28125422 
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+O       3.54241493       9.51227131       0.95632873       0.92567673      -0.04523831      -2.11407411 
+O       8.80936165       9.24864877       0.95291992       0.23922470       0.06612854      -0.51581136 
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+O       3.66681060       9.67368708       3.45635408      -0.25884021      -0.90438902       0.35278545 
+O       8.51283194       9.49946437       3.46841689       2.49372267      -0.46191944       1.36413804 
+O       3.66079147       4.19418773       8.62522028      -0.03979754       0.16131008       0.05615806 
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+O       6.19131424       4.28100088       8.39811104       0.03488462       0.91583008       1.24644627 
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+O       1.00343631       9.25316185       8.41698008       2.08169583      -1.69158625      -1.76415075 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290121.34284 pbc="T T T"
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+Zr       1.81213191       1.52988903       8.75019260       1.68633251      -0.36724603       1.10140767 
+Zr       7.04754745       6.52376867       8.60163461      -1.95230234      -0.04521221       0.21466107 
+Zr       1.72149273       6.60131660       8.73188574       1.01230735      -0.01248340       2.14649920 
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+Zr       6.89062566       4.03604177       1.01388085       0.59979145      -0.74020432      -2.14653042 
+Zr       2.02511200       3.97544203       0.93023068      -1.78036869       0.59296082      -0.85750570 
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+Zr       1.65474906       4.04754534       5.89419659       1.18888739      -0.93000255       0.95514703 
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+Zr       1.73970346       9.19698132       6.27836543       0.15330809       1.48051829       0.69380363 
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+Zr       9.48477298       6.48445899       0.75955922       1.56925604       0.24668428       3.16302873 
+Zr       4.38586650       6.29092453       0.79231227       1.63622492       2.22841130      -0.53008149 
+Zr       9.42094779       1.61990887       5.91743802      -1.35791146      -0.98620809       0.44102987 
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+Zr       9.40213066       3.90578768       8.44303286      -0.09420488       0.82503516       2.28727879 
+Zr       4.38023153       3.92100883       8.49526830      -0.08597260      -0.92039607       0.93525130 
+Zr       9.55538624       9.31194450       8.93420872       1.34400149       0.29157240      -4.34615914 
+Zr       4.46542734       9.02262873       8.66089467      -1.13224868       0.36184721      -1.45574908 
+Zr       9.54424581       4.01979185       3.14777867      -1.07648199       1.14735242       2.16392546 
+Zr       4.37343063       4.09992621       3.61702071       0.61519274      -0.72945425      -1.37465223 
+Zr       9.36780968       9.21302003       3.49044223      -0.75635102      -1.15150555      -0.23754901 
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+O       8.25253375       3.40257682       9.97918011       0.45861781      -1.71997416      -0.97268428 
+O       3.10209907       2.57978656      10.15399823       1.19798603       0.47820280       1.63050646 
+O       8.30881472       8.27170425       9.91858647      -2.26885493      -2.01286173       0.81740075 
+O       3.19189171       7.72591545      10.30225507      -0.33198337      -0.30465213      -0.98301836 
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+O       3.07406047       2.85330570       5.03310481       0.47475045       1.20662188       1.28062503 
+O       7.59770719       8.38028088       4.48996274       3.74538220      -1.41618532      -0.95920217 
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+O       3.07936808       2.73096257       2.82010563      -0.92065424       0.38176651      -3.39045704 
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+O       2.99023093       7.73896610       2.34859004      -0.82034995      -0.26084344       0.73514634 
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+O       2.79761812       2.75781713       7.64390292       1.75616857       0.81434399      -0.63997266 
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+O       0.45287954       2.57772912       9.79261012      -0.23756421      -0.36297231      -0.36645729 
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+O       0.51217377       7.61796857       9.98166245       1.53501976       1.44385638      -0.47961070 
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+O       0.31093594       7.94327100       5.01745232       0.99483194       0.31377273      -3.21012595 
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+O       5.50704328       2.72115664       7.20401171      -0.66729358       0.22737006      -0.52787080 
+O       0.22484816       8.02791975       7.46908245       1.66636520       1.52891957       0.56811945 
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+O       8.22656659       0.54772719       9.76473534       0.07166430      -0.06362300       0.26190697 
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+O       7.95457855      10.14248381       1.97072756       0.14383365       1.85238940       0.56616821 
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+O       8.22279644       5.08164926       7.01866520       2.58877919       0.43706416       2.76557840 
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+O       8.52244161      10.11371537       6.97744873      -1.82413500      -1.22480830       0.80638762 
+O       3.33929673       0.20966389       6.88458196      -1.30932999      -1.61815817       1.31695169 
+O       0.49401614       5.04113732       9.73735532       1.12670503       0.45431395       1.38730099 
+O       5.77762677       5.24280621      10.04954709      -1.18517658       0.84169008      -0.20191299 
+O       0.64846525       0.06278321      10.28157704      -1.37628499       0.02725690      -0.94421310 
+O       5.59161409       0.33546207      10.16305650       0.60460195      -1.48418914       0.49000949 
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+O       0.50312584       0.18944115       4.93266043       1.90328672      -0.44880089      -0.53061748 
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+O       0.77699710       5.43971140       2.24385197      -0.47656595       0.61191152      -0.44626144 
+O       5.91264398       5.28719385       2.21475920      -1.82183802       1.97771492       1.83502304 
+O       0.17770893       0.50499994       2.38260620       0.66425327      -0.18427058       1.15937860 
+O       5.20247257       0.34494877       2.50282676       1.73670106       1.46607196      -1.20955850 
+O       0.86743394       5.72185590       7.31234392      -2.27289767      -2.34143759      -2.94455211 
+O       5.79969088       5.14894743       7.52853776      -1.32791360       1.77850071       0.39003134 
+O       0.57897647       0.66711652       7.58107147      -0.60889272      -2.79914246      -1.39984427 
+O       5.78217739       0.19705323       7.74409251       0.22130225      -0.82997722      -1.78402943 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290121.06076 pbc="T T T"
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+Zr       6.39536745       0.27125867      10.21128045      -0.74983196      -1.62961174       1.34766853 
+Zr       1.02877970       5.31754561       9.77378422       2.86265196      -1.99308820       3.54214240 
+Zr       6.22076378       5.39864875       9.82844078       1.24407444      -1.75464971       2.05811970 
+Zr       1.28644322       0.18317998       4.74074993       0.49770583       1.16207981       0.17445142 
+Zr       6.15685538       0.20978387       4.90445835       0.02196250       2.31125622       0.47594379 
+Zr       1.03782319       5.30714074       5.01926108       0.84227644       0.28744007      -0.65817812 
+Zr       6.16391413       5.37409947       5.06764913      -0.90034900      -0.94267811      -0.91764871 
+Zr       1.16673458       2.79383952       2.36767546       1.96630146       0.29628945      -1.19333796 
+Zr       6.25971377       2.92526285       2.34181859       0.34009454       0.33730707       1.04134587 
+Zr       1.13287201       7.64083774       2.29553997       0.83047052       0.99641132       1.25632661 
+Zr       6.03809803       7.66957749       2.30390395       0.46312439       3.81048786      -0.44122382 
+Zr       1.31308444       2.80019722       7.55790515       2.30033195      -1.88428655      -0.71326161 
+Zr       6.32405622       2.73214904       7.45596845      -1.21462290      -3.25321450       0.23672223 
+Zr       1.27098193       8.06161187       7.47370331      -2.44501626      -1.05103089      -1.91556820 
+Zr       6.31036723       7.91605355       7.51409929      -1.31508952       0.23499259       0.30757637 
+Zr       3.86183665       0.24189367       2.26015792      -0.99498764       1.06836298       0.65578524 
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+Zr       3.68512642       5.41165656       2.23011979      -2.19608221      -1.46332597       1.38605215 
+Zr       8.72580316       5.59214345       2.44443874      -0.70403933      -3.55000469       0.32590128 
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+Zr       8.91461571       0.25243750       7.36921404      -0.50324237       2.59957435       0.56980796 
+Zr       3.71455245       5.32685552       7.47977135      -0.26761886      -0.42527593       0.03030533 
+Zr       8.74683789       5.39362889       7.42848077       0.54619401      -0.33844807       0.20046219 
+Zr       4.00104956       2.61295015      10.15371399      -3.88465912       0.93978323       0.73631408 
+Zr       8.77405268       2.87500074      10.07762836       1.04177308      -1.57350694       1.22070904 
+Zr       3.51811240       7.75151719       9.89396979       1.58637775       0.80954721       2.68521579 
+Zr       8.79468776       7.91441790      10.01834093      -1.36165422       0.68277063       0.93050115 
+Zr       3.73236804       2.93569293       4.85594273       0.06456290      -0.80383741       2.11470052 
+Zr       8.77430436       2.72437693       4.85796917      -1.02926926      -0.50510482       0.60818415 
+Zr       3.68784949       7.79669225       5.07023590       0.34807652       0.65055005      -1.21059831 
+Zr       8.63444900       8.00528859       4.80815325       1.63144149       0.09034333       1.22942503 
+O       2.32458816       1.54809985       0.82396585       1.42344847      -0.70566944      -2.18416593 
+O       7.61865287       1.50908222       0.97281730      -0.43474404       1.79259177      -1.53637297 
+O       2.20820664       6.25830736       0.92619084      -0.50361059       1.19757802      -1.80469321 
+O       7.10849565       6.71381482       0.74971585       1.00867658      -0.47662389       0.70945432 
+O       2.29014311       1.79601123       5.92646551       0.17562672      -1.10305183      -0.66499340 
+O       7.39147838       1.43579301       5.99213141       1.86851160       0.49203581       1.06090106 
+O       2.58698626       6.73110678       6.28566635      -1.79343675       0.33588451      -1.25820103 
+O       7.44995235       6.50960090       6.16537291       0.01502042       0.00512374      -0.18859931 
+O       2.27559238       1.11759822       3.10685337      -2.22567504       1.54968339       2.31311589 
+O       7.49997007       1.36014446       3.53550827      -0.79792498       1.93348921      -1.46677392 
+O       2.26201450       6.33401817       3.43722453       0.16824023       0.42042071       0.94467265 
+O       7.42416675       6.55542789       3.69285319      -0.40357752       0.42600765      -1.98333998 
+O       2.40293312       1.34037613       8.59306694       1.43840756       0.99888944      -0.06647509 
+O       7.58514822       1.55378988       8.62828104       0.38971896       0.66666125       0.11422791 
+O       2.32726554       6.64200443       8.62338502       0.58228373      -0.47671367       1.12949903 
+O       7.40586247       6.65871227       8.64022772       1.27065301      -0.40383177       0.48773076 
+O       5.08073972       1.69018820       1.14489903       0.35079138       0.25867630       0.11509393 
+O      10.14977479       1.75312932       1.19485695      -2.24679667      -2.29375232       0.00657009 
+O       4.50716252       6.91395539       1.25402573       1.02236041       1.07479408      -1.58951581 
+O       9.87780771       6.56128434       1.22959032      -0.33254686       1.26183061      -0.82551801 
+O       5.00423301       1.48013537       6.28516878      -1.05914239       0.15629152       1.05484857 
+O      10.04791550       1.97518228       6.43281264      -2.10253876      -1.59373372       0.14770356 
+O       4.89792639       6.73898423       6.32631169       2.29925508      -2.52527119       0.61833904 
+O      10.13528721       6.61602862       6.69088726       0.96243010       0.94772400      -1.11324000 
+O       4.83999740       1.76223948       3.68882617       1.23968979      -0.80133249      -0.72915431 
+O       9.94091733       1.32978796       3.82705398       0.45222197       1.11354388       0.06936211 
+O       4.78929407       6.69871596       3.81302370       1.37645697       0.50063710      -0.14195002 
+O      10.09844184       6.63832873       3.91985983      -1.57619558      -0.23524663      -0.40582861 
+O       5.24476630       1.23896777       8.96606892      -2.31276709       1.61543249      -0.20688337 
+O      10.04253868       0.97860297       9.00721442      -0.55056658       3.72704253      -0.22865064 
+O       5.00351278       6.54141823       8.68999135      -1.22606417      -0.87839377       2.12135900 
+O       9.94191610       6.53747600       9.03368928      -1.87807388       1.62520686      -0.56764457 
+O       2.90469658       3.67509965       1.46239935      -1.64150344      -0.52414898       0.04312616 
+O       7.55380729       4.14472702       1.10647549       0.99118128      -0.59053810       0.10165092 
+O       2.43985762       9.05402697       1.15003767      -1.55514813      -1.56121298      -0.33916393 
+O       7.41891938       9.03965623       1.49932405       0.52573710       0.59738271      -1.16632177 
+O       2.48582599       4.32680932       6.32620827      -1.79461329      -1.10263709       0.52926885 
+O       7.57260184       3.80216259       6.51101950       0.00889722       2.14413441      -1.68761360 
+O       2.40447445       9.47955201       6.47540665      -1.76256158      -2.08238851      -2.51172409 
+O       7.56472471       9.01173031       6.51257801       0.22298153       0.35102379      -0.74566852 
+O       2.16303856       3.75753759       4.01729346      -1.83308259       0.48178224      -0.93251763 
+O       7.37502227       3.90601554       3.78535673      -2.35523414       1.19993799       0.55216588 
+O       2.53324032       8.93329490       3.87896857      -1.60301709       0.41555007      -0.47136493 
+O       7.44218425       9.17882980       3.91779113       0.15422326      -1.41170848       0.54242294 
+O       2.42872060       3.97297713       8.89597744       1.82055881       0.81550057       0.85462916 
+O       7.77124872       4.16533865       8.88519775      -1.79283842       0.46038231       1.16860025 
+O       2.40957707       9.09582603       8.79053530      -0.03474052      -0.02692035       2.51453266 
+O       7.41568660       9.15293683       9.14742415       0.44704495      -0.62527765      -0.73481754 
+O       5.09279533       4.46479660       1.16942121       2.65216959      -1.39193506      -2.51563636 
+O       0.07617656       3.96406723       0.63926089       0.28465012       0.83591670       0.33786023 
+O       4.84830794       9.33673360       1.02101029       2.23476274      -1.55618089      -3.12683350 
+O       9.89167637       9.26384353       0.74630143       0.86186499      -0.55130806      -0.59848252 
+O       5.01050149       4.11057962       6.28216327       0.32255712       0.23749136      -0.32013213 
+O       9.63424186       4.45634242       5.85298153       1.48655320      -1.14194170      -1.04531675 
+O       5.05211656       9.05091009       6.14839772      -0.65920735       0.95828978      -0.14282183 
+O       9.96267434       9.25997646       5.85476401       1.06685293       0.41258279       0.12093055 
+O       4.67077035       4.33453018       3.71976427       1.79313537      -0.36143845       0.05683656 
+O       9.65241556       4.16093684       3.45083272       2.50543234      -0.73639790      -1.43012068 
+O       5.13087885       9.39770277       3.41635970      -0.64678911      -2.35859061       0.21237731 
+O       9.77213319       8.88876292       3.25997873       1.64264432       0.44998658      -0.44912667 
+O       5.00254407       3.73003573       8.79292334       1.18364160       2.38335862      -0.19312238 
+O       0.18568717       4.13541416       8.45075365      -3.40175917      -0.64873916      -1.15695182 
+O       4.94096491       9.03747829       8.86366950      -0.48880519      -1.20514012      -1.09319104 
+O       9.93064651       9.05957914       8.41963946       0.79456351      -3.63540636       0.58744928 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.80313 pbc="T T T"
+Zr       3.51608628       0.62244963       9.16462215      -1.30791941      -0.04468067       2.59385610 
+Zr       8.47580339       0.90844156       9.62222791       0.81572663      -2.88792174      -1.94111051 
+Zr       3.29027415       5.80382447       9.73112805       1.35163617       0.97898786      -1.45100019 
+Zr       8.44597339       5.86414296       9.50491058      -1.70528366      -0.46346896       0.73416494 
+Zr       3.42471334       0.81971458       4.26958536       1.40844599       1.95692561      -3.67983889 
+Zr       8.43660377       0.88501058       4.15560132       0.58301392      -0.63366600       2.05078448 
+Zr       3.35908492       5.76128563       4.26502171      -0.27258322       1.42879229       3.12956801 
+Zr       8.55179383       5.74743204       4.18067537      -2.44352973      -0.98714118       1.88915564 
+Zr       3.23699517       3.21576742       1.63956473       0.12149979      -1.14209271       0.19562554 
+Zr       8.48191002       3.21271690       1.57796917      -4.50000249       2.53995648       1.51629512 
+Zr       3.47041866       8.47450999       1.72973459       0.04133314       0.89728710      -0.49268815 
+Zr       8.56128802       8.29291790       1.69398069      -5.19138289       0.00445691      -0.00483712 
+Zr       3.58890726       3.44926876       7.20456789      -3.39186004      -1.18447719      -2.52185998 
+Zr       8.38264406       3.18841245       6.96628256       1.21219470      -0.32689672      -0.76717031 
+Zr       3.20733909       8.37685177       6.92548225       2.72740652      -0.92645763      -1.05856708 
+Zr       8.39270857       8.35906917       6.85454683       0.86063216       0.95558037      -0.23987063 
+Zr       5.89100478       0.70664734       1.54146401      -1.31640995      -1.08414311       3.75394309 
+Zr       0.83132178       0.69962396       1.76021983       0.70853876       1.45781045      -0.30500496 
+Zr       5.88741544       5.77508209       1.75218746       1.14609611      -0.30972377      -0.11898149 
+Zr       0.74208832       5.83948138       1.84713234       1.29079803      -0.49981528      -0.46181859 
+Zr       5.90657791       0.67739583       6.61412802       2.34066941      -1.29628423       1.16967742 
+Zr       1.13749236       0.92476013       6.93120853      -4.08028392       0.86772341      -1.99517762 
+Zr       5.94816924       5.86950664       7.14010068      -0.61836255      -1.15993468      -0.97963316 
+Zr       0.73567066       5.61889749       6.83603439       0.48979815       0.15120545      -0.70653129 
+Zr       5.74852507       3.14643839       9.64011967       2.63117760       0.53208813       0.16229577 
+Zr       0.74422824       3.30015338       9.53781453      -0.15162771      -0.63432401      -1.66720933 
+Zr       5.82324344       8.50827462       9.46690560       0.87650354      -3.67973121       1.18915345 
+Zr       0.80986326       8.17637589       9.65011872       1.62055580       4.71416750      -2.54995663 
+Zr       5.94945353       3.30922892       4.43189386       2.26896464       0.47852722      -1.76085544 
+Zr       1.04900543       3.35856524       4.35992997      -1.28472324      -1.33633576       1.53044240 
+Zr       5.86997859       8.15714090       4.40219285      -0.40990729      -0.74730757      -0.70220409 
+Zr       0.76472127       8.30904475       4.46679146       1.73085887      -0.58549787       1.95362888 
+O       4.41362093       1.88851699       0.22032085      -0.46966783       0.54730755      -1.89046673 
+O       9.59892766       2.21727502       0.25739705       0.19982916      -1.46268246      -1.58603844 
+O       4.65313872       7.15992839       0.38688523      -0.38257222      -0.41899134      -0.10578655 
+O       9.76914636       7.08184912       0.34936154      -0.71587190      -1.42792793      -0.53666374 
+O       5.01015850       1.67023961       5.09873210      -1.07987969       0.02134497       0.74473085 
+O       9.85680672       1.94094731       5.42041806       0.23929178      -1.73258259      -0.82733413 
+O       4.64404656       6.72060974       5.54068991       0.78115723       1.23367578       0.07021073 
+O       9.79737956       6.93777019       5.36179016      -1.10895459      -1.60401445       0.70646408 
+O       4.58794158       2.15867058       2.58059002       1.29052748      -0.34031923       1.16511102 
+O       9.56437817       2.13394664       2.63736075       2.84641890      -2.65362035       2.63636373 
+O       4.65839334       7.12469434       2.68250543      -0.05331956       0.21170611       1.95605062 
+O       9.78535615       7.23813906       2.80144047       1.40411547      -1.11821444       1.37087113 
+O       5.04186123       2.03370946       8.01696084      -1.99845704      -2.20953315      -1.36302026 
+O       9.93496488       2.35195190       8.02261864      -0.30522707      -1.29907142      -0.80922497 
+O       4.83547541       6.83814478       8.41741942      -1.32421643      -0.22420048      -1.51471822 
+O       9.70746582       7.11755790       7.99528868       0.92220304       0.79640377       0.99486087 
+O       6.94346540       2.05057398       0.74754444       2.19208713       1.25562529      -1.31614256 
+O       1.76402129       2.22845317       0.63749306       0.36759752      -3.28315316       1.65138915 
+O       7.18143498       6.94826381       0.69956846       1.74369296       1.57652359       0.34699905 
+O       2.15142185       7.00873213       0.71804632      -0.95725165      -0.36555824       0.85916498 
+O       7.25252902       1.95837990       5.72869572       0.22030144      -0.86828707       1.27963532 
+O       2.30646880       2.20845186       5.85146168       0.90092390      -0.99130611       0.33923810 
+O       7.20244075       6.87539065       5.83525644       0.97423592       1.46071948       0.64948442 
+O       2.17845931       7.07774073       6.00234553      -1.67110996      -0.77909267      -0.39106497 
+O       7.04949869       1.83263269       3.24457637      -1.43275085       1.87963837      -0.67348949 
+O       2.30724631       2.23146586       3.36714023      -0.36609868      -0.54173251      -2.25382304 
+O       7.24212742       7.09907778       3.30851516       0.44650060      -0.52245200      -0.71459603 
+O       2.13577274       7.18211161       3.56366952       0.04154887       0.79488890      -2.54919564 
+O       7.36964380       2.17953458       8.77441154       0.31439921       0.33834223      -1.34523997 
+O       2.22474468       2.07063390       8.28349854       1.56553739       0.45358546       1.97720963 
+O       7.17669920       7.19081647       8.54520365       1.83865638      -0.63698959      -1.63323760 
+O       2.43038017       7.42841468       8.61916613      -0.96849210      -1.83737831       1.55274835 
+O       4.69621744       4.35021653       0.65879349      -1.77395807       1.95331361       1.01727942 
+O       9.53744532       4.68712344       0.80492560       1.66047565       1.02861231      -1.20223480 
+O       4.69408850       9.71604275       0.31368617      -0.08896323      -0.80444738       1.18876400 
+O       9.83763748       9.49240350       0.86740995       1.05379067       0.98311656      -0.09096765 
+O       4.88560187       4.23334892       5.94300909       0.29926233       0.33004864       0.34880628 
+O       9.93951055       4.19842764       5.67059029      -1.40670919       3.48125113       3.33792476 
+O       4.93411052       9.21055565       5.81308028      -1.56733452       0.63258836       0.31820122 
+O      10.11464819       9.31573200       6.13978362      -0.89470979       0.22000169       1.47972990 
+O       4.90655439       4.89775333       3.49157523       2.00516036      -2.04488436      -1.44387647 
+O      10.03193948       4.69891161       3.34348216       0.47635105       0.69662857      -1.56691949 
+O       4.77086149       9.64925292       3.06477561       0.14424980      -0.69861275       0.53319431 
+O       0.01530158       9.82768528       3.77172847      -2.18593515       2.63595199      -3.49073982 
+O       4.60917382       4.32946918       8.52490002      -0.22987117       3.15322629       2.01616795 
+O       9.70949370       4.72783673       8.34044107      -0.25363223      -0.48217079       1.15658221 
+O       4.67766278       9.43433030       8.16904515      -0.93388893       2.22106382      -0.74010056 
+O      10.05013183      10.03492189       8.83829176      -0.21215230      -1.22300265      -0.00245901 
+O       7.07345788       4.56956674       0.23890400       0.77561120      -0.00157976      -0.92807110 
+O       1.97438770       4.33816689       0.25258950       2.00469290       5.07063239       0.99109434 
+O       7.25983173       9.61762363      10.33625364       0.65413945       0.45692934       1.22958567 
+O       2.34669964       9.73536472       0.23104043      -1.50417455      -0.54575466      -0.61194440 
+O       7.50721289       4.33542101       5.43912515      -0.55873483       1.62648265      -0.82797884 
+O       2.14810013       4.50287121       5.60457996       1.80579852       2.29446106      -0.76396871 
+O       7.25995383       9.46496073       5.18333264       1.14994565       0.21035113      -0.15090101 
+O       2.51930873       9.93348661       5.51976875      -2.72585012      -3.98966115       2.18840616 
+O       7.44523091       4.38063166       2.95629950      -1.05514705       1.33204460      -1.00381117 
+O       2.42399067       4.70965479       2.81634535      -1.62261486      -0.67005982      -1.27040049 
+O       7.47989368       9.84960279       2.50307870       0.81495091      -1.41157582      -0.29120134 
+O       2.27092138      10.00673177       2.74987220       1.02986242      -2.24761816      -0.29803299 
+O       7.08028468       4.30444783       7.94444156      -0.26727659       2.76903884       0.61657809 
+O       2.18610491       4.73289549       8.16541980      -0.84710151       0.52636422      -0.45180625 
+O       7.44204420       9.94043896       7.73880308      -0.21287825      -1.09515008      -0.36812853 
+O       2.10339328       9.70070226       7.89761921       1.45951282       0.30614770       1.82646326 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290122.50338 pbc="T T T"
+Zr       2.04995421       0.36836780       9.67635935      -1.21257100       2.18272798       3.44971645 
+Zr       6.94176543       0.62096570       9.95621423      -0.31736800      -3.74452429      -2.24905158 
+Zr       1.80102396       5.52093635       9.89836035       1.39579308       1.51229775       3.24193131 
+Zr       6.95186520       5.38770260       9.75270175      -0.34278547       0.87445974       2.55260329 
+Zr       2.13282204       0.34072166       4.81801157      -0.33355614      -0.29828313      -2.13881145 
+Zr       7.08275977       0.62081359       4.45968940       0.99350007      -1.32649476       1.69899967 
+Zr       2.09766444       5.50830870       4.81669544       2.05227782       0.80644984      -2.96746906 
+Zr       7.35713721       5.69201181       4.71916904      -2.20902635      -2.09241654      -1.51837776 
+Zr       2.30630521       2.81727448       2.08214564      -0.76308951       1.00706356      -0.86538767 
+Zr       7.11216834       2.98426432       1.95821157      -0.34176393      -0.57211652      -0.35120867 
+Zr       2.13836155       7.92348543       2.13272539       0.59580575      -1.87714924       1.11045728 
+Zr       6.92491682       7.81401047       2.00454145       0.81174547       6.51503351      -0.76096739 
+Zr       2.00322835       3.09481200       7.18328300       0.23955089      -1.49713603       0.99200948 
+Zr       7.09073885       3.24042132       7.19979581       1.53037698      -1.62696855       0.78172157 
+Zr       1.94903792       8.16251876       7.36312152       2.04662301       0.09695011      -1.36646680 
+Zr       7.20248928       8.16048709       7.22150814       0.60577213       2.79478122       1.07103994 
+Zr       4.48146458       0.25338370       1.92944117       1.50807960      -0.34578180       0.93377864 
+Zr       9.59577107       0.26589065       1.98340121       0.25115016       2.19229187       0.96850677 
+Zr       4.80140864       5.39828690       2.20696769      -4.45360254       0.58294187      -1.39652987 
+Zr       9.86106444       5.40169760       2.41847353       1.39100764      -0.02447489      -2.62874042 
+Zr       4.59449992       0.50422361       7.33633525       1.86222280      -0.44989062       0.87523855 
+Zr       9.63033773       0.56011457       7.39014164      -0.91305748      -0.66687642      -1.54881238 
+Zr       4.57479314       5.65808536       7.23492340      -0.58966461       1.92262488      -1.53393362 
+Zr       9.90782519       5.64795525       7.18151832      -3.26866367      -0.48958023      -0.25517005 
+Zr       4.30610894       2.91667422       9.82606012       1.34324744       0.89684648       0.73956157 
+Zr       9.59111561       3.09390046       9.94645772       1.71282723      -0.37130456       0.23529777 
+Zr       4.50276422       7.91237137       9.91449301       0.13861311       1.01882551      -0.79266132 
+Zr       9.38963582       8.05677298       9.90105731       0.52611865       2.22213637       0.45592159 
+Zr       4.70681264       2.94598643       4.87866647       1.44620661       1.66928916      -2.88944302 
+Zr       9.89130697       2.80066283       4.58741358       0.77682950      -1.66104142       1.04997442 
+Zr       4.75526211       8.19633637       4.82268459      -1.04852658      -0.17505950      -3.13209119 
+Zr       9.54341253       8.12369968       4.47864715       1.64680627       2.64238353       0.38888661 
+O       3.34911016       1.55575805       0.54259927       0.09016396       1.04400847      -0.43917257 
+O       8.43851582       1.69351872       0.25955501       0.28914451       1.06505555       3.02658305 
+O       3.37831172       6.58950294       0.58712428      -2.08795273       0.66391826      -0.20814266 
+O       7.97929292       6.94634031       0.25668837       0.36362101      -0.98812075      -0.14647198 
+O       3.55845932       1.82621844       5.85118890      -2.14902551      -1.46761378       0.12456082 
+O       8.70272775       1.85782651       5.90466047      -0.96277843       0.66316627      -2.10267216 
+O       3.52848094       6.92863940       5.72807436      -3.11677018      -1.19062793       0.91851178 
+O       8.18735585       7.16866612       5.63890971       1.19522047      -1.22812748      -0.17354677 
+O       3.06903293       1.07925794       2.94188462      -1.13226733       1.73956521       2.16195402 
+O       8.26942673       1.76466810       3.05646114       0.88531390       1.10882194       0.10846576 
+O       3.27140777       6.35055442       3.15020044      -0.89448129       0.08152073      -0.03943647 
+O       8.33749192       6.91763368       2.86676691       2.88557931      -2.69381534       2.99010341 
+O       3.36778434       1.83218999       8.25844407      -1.93680001      -0.51553201       0.39688734 
+O       8.33651910       1.72575641       8.25983517      -1.92961114       1.91318221       0.78251434 
+O       3.35274181       6.85922763       8.29857592      -0.18835865      -0.63469340      -0.48966055 
+O       8.94732177       7.17181081       8.09053868      -2.29752549      -0.51309623      -0.47736776 
+O       5.78777300       1.62655448       1.09944599       1.14036449       1.10214975      -0.43945495 
+O       0.81865526       1.86969128       1.24302450      -1.75801328      -0.24934695      -1.09510452 
+O       5.71231518       6.80477579       1.06387000      -1.65683355      -2.54173757      -2.85334706 
+O       0.59726472       6.89269763       1.20976937       0.13228396       0.35000214      -1.32670190 
+O       6.01676473       1.74003092       6.44610879      -0.31236544      -0.09674444      -2.10615591 
+O       1.07979842       1.58439702       6.14740435      -0.23934795       1.18429027       0.81072843 
+O       5.77404688       6.79361456       5.97384068       2.69514980       0.03184864       2.06514705 
+O       1.06611332       6.64868802       6.19774328       0.19674773       1.46827010       1.22385759 
+O       5.74393909       1.67270436       3.54174390      -1.26507594       1.98682819       0.98784718 
+O       0.69014661       1.29178510       3.71291674      -1.19579826       1.35649319      -0.26141346 
+O       5.82038479       6.92042872       3.40871752       0.07373394      -2.02616830       2.68296778 
+O       0.71101881       6.57671405       3.86614185      -1.37964781       1.57652607      -0.52414519 
+O       5.63682928       1.61423706       8.86007838       0.79962331       0.47201529       0.44463169 
+O       0.64968533       1.82285173       8.61301188       1.35035335       1.88156109       1.72054565 
+O       5.80941562       6.61987825       8.78037270       0.16172024       0.47819813      -1.61101456 
+O       1.02623026       7.19415777       8.92464351      -0.64362118      -1.13257914       0.62294025 
+O       3.46407216       4.18446390       0.98384663      -0.17221520      -1.38225206       0.91358842 
+O       8.62638636       4.26559831       1.08422507      -2.24310806      -0.29439070       0.48617953 
+O       3.07864188       9.22948622       0.99478577      -0.39811546      -0.53510193      -0.61844940 
+O       8.04277609       9.34317525       0.83509029       0.85805521      -0.06482892       1.63193578 
+O       3.33656439       4.34169296       6.00950097       0.71049584      -0.34433751       2.58475393 
+O       8.28038390       4.54254555       6.30871853       1.16700781       1.42449291       0.55682113 
+O       3.37521567       9.58581899       6.10689995      -0.20045494      -2.15363215       1.43489234 
+O       8.54548244       9.37980402       6.22055243      -1.46532774      -0.00390005      -0.26847759 
+O       3.46632880       3.73922524       3.45980236       1.49836938       0.23339143       1.52014630 
+O       8.91213474       4.36798120       3.87773791      -3.03522366       1.24673473      -0.24713499 
+O       3.18078493       8.92291849       3.71493372      -0.11954777      -0.26377471      -0.17985315 
+O       8.40032329       9.56602635       3.57751775      -0.15388867      -1.24811074      -0.12984146 
+O       2.84760153       4.14550269       9.04886223       0.24210218      -0.53125413      -3.04192943 
+O       8.18883883       4.25402633       8.83412836       0.49247383      -1.01438946      -1.21859992 
+O       3.31820872       9.35119012       8.83322807       1.25095990      -0.40135854      -0.96132650 
+O       8.29427994       9.46808953       8.72381951       0.45605265      -0.40676533       0.44410738 
+O       5.93330880       4.15409676       0.53293269       0.25506007      -0.11981005      -0.09199853 
+O       0.81437260       4.26450091       0.84990019       0.65035220       0.44574042      -2.22260097 
+O       5.57421751       9.36470275       0.52329091       0.33633911      -0.66329482      -0.18467257 
+O       0.35699597       9.75438050       0.44061603       1.58477989      -2.23874677      -2.93736566 
+O       6.05714224       4.29806694       5.52908825      -0.81662725      -0.55970166       1.09413521 
+O       0.78332691       4.29503324       5.91231457      -0.34676530      -2.13881047      -0.27406210 
+O       5.99414974       9.45725641       5.63520721       0.58064934       0.00040430       2.51666221 
+O       0.64463810       9.19966031       5.72868733       2.18242163      -0.23150605      -0.31772956 
+O       6.02848395       4.21776972       3.09435553       2.31570675      -0.33826969       0.89572927 
+O       1.19124792       4.29569157       3.27890586      -0.06540085      -1.76491290       0.89244595 
+O       5.81661841       9.42234725       3.21126222       0.69459630      -0.30622141      -0.62736787 
+O       0.65843351       9.04514012       2.91002314      -0.38858889      -0.10708657       0.28470371 
+O       5.45678248       4.15520816       8.13309348       1.08888121      -0.83050228       0.96826210 
+O       0.49710690       4.54698287       8.49724591       1.00620891      -1.23418306       0.46909163 
+O       5.74548270       9.18127676       8.45612802       0.65506520      -0.01039511      -2.23766327 
+O       1.06944990       9.62615068       8.27296346      -2.81393839      -0.77044976      -2.05934230 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.42569 pbc="T T T"
+Zr       8.56054927       1.82144281       8.41861059      -5.38169300       2.82931135      -1.44830193 
+Zr       3.23479606       1.59484299       8.19516361       0.89024379       2.73036923      -1.07398705 
+Zr       8.24269053       6.98987733       8.26241874       0.35386485      -0.13733558       0.62103434 
+Zr       3.24901252       6.80558137       8.03818369      -2.37772995       2.13126960       2.07246925 
+Zr       8.41002438       1.89253142       3.08885323      -1.58460225      -0.72664128       0.52631285 
+Zr       3.34882980       1.99013859       3.17412707      -1.89327148      -1.63254423      -0.59377123 
+Zr       8.31482542       7.20936474       3.22475738       0.69346883      -1.59671314      -1.34851559 
+Zr       3.09386471       6.95031369       3.00030513      -0.40099659      -1.52187595       0.83741052 
+Zr       8.30953393       4.56661456       0.54259226      -0.40092302      -2.99901640       0.57165913 
+Zr       3.62368069       4.32168350       0.60470802      -3.44423367      -0.98183051      -1.97684924 
+Zr       8.22432661       9.49538917       0.41660379      -0.31231572      -0.21078932      -1.39437477 
+Zr       3.52822097       9.10257253       0.29383294      -3.41327917       3.23034234       0.12445451 
+Zr       8.19393534       4.14468502       5.98409062       0.52417656       1.03915443      -1.65206361 
+Zr       3.24108874       4.27202333       5.57395559       1.03035365       0.79204321       0.79289296 
+Zr       8.31884207       9.53002286       5.58216705      -0.08335112      -0.94920918       0.56840919 
+Zr       2.90110229       9.34175275       5.55727130       0.74563925      -1.66450757      -1.68740996 
+Zr       1.03584761       1.89967482       0.47925164      -1.75443134      -0.33953438       1.29490511 
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+Zr       0.71639334       6.86418190       0.43401329      -2.18394038      -1.39876419      -0.82147950 
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+Zr       5.81310334       1.66032858       5.64490410       1.25010307       2.93918993       1.20489052 
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+Zr       1.01588648       4.28608575       8.50127750      -3.04980064       1.40416992      -1.14664030 
+Zr       5.93829397       4.24307300       8.43949565      -2.11957291      -0.50538640      -1.36137008 
+Zr       0.55912136       9.56742495       8.14102502       2.49280303      -4.11378551      -0.31493749 
+Zr       5.79242762       9.44139838       8.08024487       1.37186245       1.41966823      -0.02676600 
+Zr       0.63899508       4.35713543       2.99681986      -1.18532385      -0.13959252       2.66744191 
+Zr       5.88846346       4.38363093       3.35044438       1.25373148      -0.61638575       1.01016849 
+Zr       0.71009644       9.60650244       2.73211001      -0.96578723       0.31732510       3.31869180 
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+O       9.66751864       2.91210569       9.90110653       1.68781767       0.37298306       0.38026199 
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+O       9.50988853       7.99733641       9.86957618      -0.62917194       0.48422532      -1.01153588 
+O       4.70506188       8.02171093       9.50962843      -1.51683930       1.41814448      -0.04744264 
+O       9.61297308       2.71746957       4.74968093      -2.01257869       2.12030027      -1.66416874 
+O       4.53219200       2.86133899       4.57999653      -0.35128471       1.21884108      -0.55634269 
+O       9.52709448       8.00029969       4.76214746      -1.44965245       0.38315778      -0.98783408 
+O       4.11249954       7.70292183       4.53924190       1.21015297       3.23286673       1.63987744 
+O       9.51356607       3.12836347       2.09145263       1.90320915       1.68335820      -0.97695172 
+O       4.73345651       3.04555824       1.94058207      -2.53034648       2.61367642       1.76821006 
+O       9.49918859       8.33075832       1.94006794      -0.09492003      -1.66597956       0.84578590 
+O       4.45620840       8.18097722       1.86849118       1.48680445       1.33570642       0.25028923 
+O       9.75694336       2.98058275       7.29026461      -0.55869677       1.88478276       0.80480461 
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+O       9.56544447       8.13359724       7.26175691      -0.19959113       1.48217421      -0.27386565 
+O       4.42231490       8.34710873       7.07655066      -1.31317925      -1.55025711      -0.54735448 
+O       2.15748958       3.11737956       9.44721820       0.91445785      -0.54660408       0.63610033 
+O       7.28961261       3.15098594       9.35877368       0.17685417       0.68407258       1.93681809 
+O       1.88238177       8.33711059       9.09439061       1.42168113      -0.37762384       0.73550545 
+O       6.97166220       8.29454153       9.10005964       1.88209372      -1.16678699       1.44488147 
+O       2.06084774       3.30974916       4.23552248      -0.29663848      -1.00311199      -0.70286738 
+O       7.12960525       3.06548593       4.46483696      -0.00057265       0.26087524      -0.87874469 
+O       1.94712789       8.37056614       3.83012723      -1.01488436       0.81783868      -0.22199700 
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+O       2.29371621       3.04598121       1.71925501      -1.39680675      -0.50099489      -0.79009645 
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+O       2.18967970       7.78686296       1.20247815       0.80480661       2.56784598       1.40384713 
+O       7.02758159       8.28773934       1.34496471      -1.25060063      -2.43219403       1.25935446 
+O       2.01440564       3.13676980       6.84145232       0.38201860       0.75348683       1.51177822 
+O       6.94100845       2.94645820       7.02172605       0.55730014       0.93059245      -0.78991807 
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+O       6.94590141       7.96061037       6.72476795       1.06476732       2.24886410      -1.08760416 
+O       9.38271448       5.38706131       9.52232922       1.72362607       1.28178225      -1.91696911 
+O       4.32080117       5.64748095       9.46588586       2.19423953      -2.00764907      -0.09787268 
+O       9.47893435       0.43479742       9.21027723       1.97211404      -3.02451279       1.84602295 
+O       4.47403593       0.53120835       9.11135337       0.68965120      -2.03367315       1.97508193 
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+O       4.34477295       0.57664798       1.43594201       1.19608962      -0.52453400      -0.31952523 
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+O       9.67699326       0.63143022       6.54751508      -1.86985291      -3.10880447       1.67668371 
+O       4.59965033       0.61360835       6.60691219      -2.81134137      -2.11405320       0.67418993 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.51675 pbc="T T T"
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+O       7.85767318       4.02952558       0.96856259       1.10534141       0.54820439       0.68463982 
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+O       7.99434238       9.39357071       1.15341204       1.57672190      -2.08873493       0.84921781 
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+O       8.02628802       4.32004136       6.22644185      -0.50994269      -1.31347953       1.51700778 
+O       2.99256262       9.26282267       6.12275330       1.09213914       1.32750852       0.55178532 
+O       7.99705647       9.48685509       6.28087536       0.23895603      -0.31723252       0.15004680 
+O       3.26059309       4.56024017       3.68388559      -1.93673015      -0.22591608       0.30413200 
+O       7.99028357       4.47662218       3.90445036       2.67329068      -2.56809771      -2.26937369 
+O       3.32661031       9.72295051       3.75701869      -1.73937412       0.31930326       1.08149879 
+O       8.37023200       9.24993318       3.67257477      -0.61924720       1.13844544       0.80891006 
+O       3.22190721       4.12318263       8.97050753      -0.49284194       0.02041902      -0.86779973 
+O       8.45215320       4.31295159       8.87799181      -1.51114488      -0.85865726      -0.40304557 
+O       3.16481258       9.40652974       8.60250650       0.97199584      -1.31364303       0.53159201 
+O       8.39376522       9.34945640       8.84234440      -1.71662159       0.30757167       1.27232805 
+O       5.17989705       4.25592631       0.64751617       1.80574427      -0.67690643       0.02146431 
+O       0.45561083       4.45015840       0.56410927      -0.10947571      -1.86435345       0.55913138 
+O       5.78794589       9.25888068       0.51782275      -3.67506438      -1.38925663       2.66222101 
+O       0.59577335       9.21810135       0.74832766      -1.69842966       2.05976327      -0.78669443 
+O       5.41924001       4.22421833       5.88563690      -1.71135078      -0.91585022      -0.04363665 
+O       0.34678526       4.14328522       5.88056088      -0.30809935      -0.22966638      -1.62001213 
+O       5.62691423       9.23280550       5.82604774      -0.46532856       0.00297999       0.37978247 
+O       0.39845270       8.95297900       5.71573471       0.43969749       3.24023960       2.47816937 
+O       5.75369437       4.48768507       3.28133402      -2.00573926      -0.53133994      -1.47754771 
+O       0.47525592       4.23009313       3.17262221      -0.52146271      -0.39660303       0.70477473 
+O       5.79666802       9.57558571       3.27468672      -0.62709133      -0.28103103      -0.36164370 
+O       0.80692450       9.21154306       3.34789892      -0.94670060       1.64741885       0.55249691 
+O       5.83833361       4.20618495       8.28720060      -0.65451456      -2.07716596      -0.85561128 
+O       0.57240890       4.07284417       8.41217860       2.08517123      -0.68919957      -0.46053037 
+O       5.88395749       9.23232716       8.49337940      -2.40116436       0.67885601      -1.88698044 
+O       0.58371430       9.11288819       8.56518625       1.71457839       0.14094210      -1.44097287 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290122.95184 pbc="T T T"
+Zr       2.60277548       0.40579023       9.61350879      -1.76250124       4.25502037       3.36175058 
+Zr       7.90822050       0.55575273       9.89952409      -1.27817601       0.79348830      -0.31509990 
+Zr       2.60613289       5.52837490       9.67486829       0.92109779       1.89015001       1.14886385 
+Zr       7.54895138       5.61173343       9.73621824       1.52514304      -1.87625988       1.38918069 
+Zr       2.86584665       0.47448154       4.40765552       1.08500664       2.06015009       1.08852961 
+Zr       7.81475827       0.65642678       4.37065181      -0.16652130      -2.60455549       1.32732524 
+Zr       2.77663540       5.63783263       4.59897889      -1.67802174      -0.52677310       0.65048402 
+Zr       7.62105196       5.83181779       4.64709680       2.22260379       1.97433264      -1.68617749 
+Zr       2.62949668       3.16250785       2.10663601       0.10378117      -0.55813651      -0.06429808 
+Zr       7.72928616       3.13281805       2.05858133      -0.61948801       1.33023378      -0.90102825 
+Zr       2.69769947       8.04444054       2.03514996       0.47725951      -2.01465846      -2.40850061 
+Zr       7.64987968       8.25696917       1.64866250      -2.03068693      -1.76371331       4.24207472 
+Zr       2.84963430       3.27088816       7.05268455      -0.82071848      -0.95031157      -0.60180812 
+Zr       7.78683340       3.13054616       7.01036106       0.26262928       1.15232222      -0.05729077 
+Zr       2.42495172       8.23601104       7.00053888       3.07332082       0.57905102       1.67320758 
+Zr       7.96062673       8.45496645       7.12181966      -1.90309266      -1.46544786      -2.01523785 
+Zr       5.23077207       0.42956989       1.74047240      -1.66418056       0.46288311       0.81904465 
+Zr       0.22281572       0.71663885       1.92174121       1.38891906      -0.49935380      -0.13426527 
+Zr       5.23072513       5.46929003       1.85297959      -1.40279722       2.57593867      -0.56425563 
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+Zr       0.37327339       0.81896734       7.08099366      -2.25669400      -1.30643632      -0.96229596 
+Zr       5.36617127       5.79238665       7.30234064      -0.70900716       1.10963858      -0.78632596 
+Zr       0.19082272       5.71697904       7.09893316      -0.44323308      -0.09368564       0.63891115 
+Zr       5.15239361       2.87044871       9.49220092       0.75505018      -0.99583275       2.20259996 
+Zr       0.11710252       3.06160009       9.46050964      -0.75719507       2.88582957       1.18008648 
+Zr       4.94704512       8.17462047       9.64705131       0.62004948      -1.74929086       1.63857862 
+Zr       0.09927853       8.16144253       9.79650434      -0.43000054       0.36287411      -0.83256362 
+Zr       5.37283643       3.12387867       4.64639313      -2.47118777      -1.37616568       0.95457821 
+Zr      10.10372948       3.23203906       4.61153886       4.58782448       0.74686702      -0.99364579 
+Zr       5.24317112       8.08871909       4.56670743       0.63882945       0.56093986       1.07255154 
+Zr       0.38340362       8.34402602       4.26673464      -4.06110221      -1.20832196       2.61137191 
+O       4.23359571       1.44366873       0.17439553       0.09959995       1.00974596      -0.35562380 
+O       9.23981280       1.87875972       0.35165225      -0.36908815      -0.67287413       1.47132153 
+O       3.78392611       6.94677637       0.52249095      -0.38821274      -2.91389457      -1.19287999 
+O       8.57481983       7.17100157       0.32967813       2.82053848      -1.77984639      -2.20100230 
+O       4.01584077       1.76691109       5.80800796      -0.61603438       0.48904376      -2.14554724 
+O       9.00471053       1.95737556       5.53001986      -1.10655510       0.11799404       1.88162922 
+O       3.85804082       6.96016141       5.63735003       0.96856037       1.29201814      -0.18770258 
+O       8.78569532       7.26223917       5.41700488       1.86778866      -0.28426839       0.42562162 
+O       4.07428991       1.73093408       2.94334733      -1.11385367      -0.14616436      -0.20950870 
+O       9.03367553       1.97807889       3.02342260      -0.31721830      -0.78531546      -1.09968108 
+O       3.71294858       6.78310788       3.10485609       3.28977438      -1.60708524       0.22045196 
+O       8.89970882       6.93368387       2.96003606       1.53676491       0.35634879      -0.92736856 
+O       3.69197694       1.70374070       8.09835000       1.87100094       1.10080015       0.72393524 
+O       8.93609936       1.83097894       8.13657126       0.92941394       0.03814760       0.23082604 
+O       3.87086403       6.86049684       8.35719851       0.83272854      -0.17057876      -1.30027242 
+O       8.91607861       7.00554322       8.09963214       1.97351250      -1.15715750       0.21927944 
+O       6.61081125       1.90863667       0.96350128       0.74779955      -1.81395098      -0.83563544 
+O       1.78706544       1.75360044       0.93886317      -1.18779354       0.31342459       0.17033580 
+O       6.31466859       6.77000850       0.92457044       0.54133951       0.68550296      -1.29556785 
+O       1.11941618       7.16218024       0.88137846      -0.43094117      -1.33587619       1.01590661 
+O       6.49845985       1.85400170       5.98642025       0.72513412       0.67267704       1.11720636 
+O       1.40307372       2.13129665       6.08647380       0.09679240      -0.69494090       0.21655636 
+O       6.50749229       7.02562334       5.95243216      -1.54708201      -1.22894896       2.32090189 
+O       1.34400026       7.12543882       5.87103399      -1.44949662      -1.56575836       0.54220783 
+O       6.44778257       1.97335518       3.51107871       0.98604400       0.93016985      -0.79008933 
+O       1.27266681       1.71040294       3.57316643       1.13742227      -0.60948252      -0.45670385 
+O       6.54866149       7.09113244       3.37285524      -1.64208691      -0.19385925       0.61084684 
+O       1.43603525       6.92537797       3.48689869      -0.76466174      -1.62636647      -0.83674433 
+O       6.42198118       1.28673915       8.58382151       0.40682225       2.74027054       1.57782572 
+O       1.38743308       1.87602077       8.62349391      -0.10434153      -1.88961576      -0.21925993 
+O       6.52346340       6.87321121       8.80858178      -2.68005929      -0.37240977      -1.44104553 
+O       1.36479459       6.95215547       8.65056986      -0.03880122      -0.89617071      -0.91972128 
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+O       8.79633429       4.51825959       0.89564019       0.71949847       0.11576574       0.00552366 
+O       3.76979179       9.15189508       0.84412488       2.43832122       3.40939909      -0.14850705 
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+O       3.90805934       4.76274345       6.29551411       0.95259594      -2.24644062       0.34211949 
+O       9.09940152       4.66400287       5.91687673      -1.00904959      -1.44620196       0.48921965 
+O       3.92700412       9.32282387       6.00820073      -0.24745012       0.74173196       0.13011332 
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+O       4.09312406       9.35714194       3.44991480      -1.74553768       0.51714061      -0.80598061 
+O       9.37673762       9.71339923       3.37317247      -2.11534748       0.27361668       0.03872118 
+O       3.99677120       4.31306244       8.83195152      -0.80029305      -0.33407585      -1.28906071 
+O       8.88385427       4.38994253       8.38846223       1.16351646      -0.24135842       1.60276670 
+O       3.71131656       9.42148694       8.75643794       2.62581278      -2.48708689      -3.82748237 
+O       8.76814055       9.45283613       8.69985968       1.11242492      -0.16097642      -0.24236848 
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+O       6.30973333       9.34204211       0.36787452       1.41326547       0.99832871      -0.22738974 
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+O       6.59652671       9.51044023       5.74087372      -1.72921272       0.30410296      -1.49593076 
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+O       1.29315219       4.36175070       2.97576974      -0.99133098       0.82894514       0.30866471 
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+O       1.49575919       9.24805872       2.87177019      -0.17032210       3.69239262       1.19900854 
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+O       1.18131240       9.47615879       8.23513459      -0.08880023       0.27889196      -1.21951464 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290122.2563 pbc="T T T"
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+Zr       1.24299135       1.31145752       8.79134798       0.57819425       1.80292609      -0.22475349 
+Zr       6.43512381       6.23930524       8.58933122      -1.66889136       1.81860265      -0.37230487 
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+Zr       8.98784644       9.00595501       8.90796022      -1.62742813       1.20560619      -0.42299946 
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+O       7.66156779       7.90614053       2.55284110      -0.15205746      -0.54324104       0.04665609 
+O       2.76197566       7.75393557       2.49597430      -1.94865581      -1.77881512      -2.27815945 
+O       7.26291322       2.66090000       7.73908696       1.58489447      -0.16598593      -0.57585267 
+O       2.49556680       2.64604960       8.03396214       0.36503051      -1.01544836      -1.78560428 
+O       7.78678425       7.52174209       7.63764696      -0.97454836       1.78406381       1.67049030 
+O       2.54515200       7.94992200       7.67287329       0.40689866      -1.93106503       0.01704763 
+O      10.05475016       2.63763441       9.75212659       1.10352425      -1.35127685       2.00358141 
+O       5.10813669       2.60702751       9.94537360      -0.50608632       0.59383437       0.19357597 
+O       0.17969726       7.75713911       9.89154983      -1.99104859       0.99571949       1.79979735 
+O       5.59623191       7.97570672       9.57226002      -0.56107639      -1.51566516       0.31337985 
+O      10.10288360       2.72333804       4.58585490      -0.66124294      -2.24996303       1.39769040 
+O       4.79678980       2.47039034       4.89129554      -0.48085343       1.40783409      -1.64917100 
+O       0.08234136       7.56027686       4.74319335      -1.16460327       2.26007400       0.44356639 
+O       5.00489959       7.77550500       4.61061490       1.67445350      -1.84683291       0.31450105 
+O      10.10948477       2.71869857       2.12429140      -0.00259205       1.71726947      -1.15924584 
+O       4.80772344       2.84251970       2.00260577      -0.37970867      -0.64629792       1.73960575 
+O       0.18204389       7.88685624       2.21314526      -0.27154848       1.06686944      -2.08578951 
+O       5.14751172       7.88202901       1.91019245      -0.27350223      -1.13127559       0.07038274 
+O      10.07800858       2.80083743       7.30099609      -0.91721013      -1.25105502      -1.63655767 
+O       4.82858199       2.55966532       7.34405997      -0.03452295       0.09489369      -0.22676725 
+O       0.20280391       7.70788809       7.40394834      -2.32773263       1.16770591      -0.74489560 
+O       5.06892837       7.52197636       7.15754361       1.35607957       0.96023422       0.14929648 
+O       7.45539872       5.46750032      10.10074411       0.00388492      -1.98182005      -1.75881952 
+O       2.29680257       4.91146094       9.47323336      -1.18166950       2.02375091       1.92167765 
+O       7.60002654       0.28774753       9.89672179       1.70936946      -2.61805203      -0.06789076 
+O       2.44806292       9.98162937       9.60003922       0.50062532       0.52098718       1.70867962 
+O       7.22077280       5.00609108       4.64010663       0.71999735      -0.26834867       0.04235414 
+O       2.08865518       4.99480721       4.34278065       3.40803620      -1.62842643       0.61220018 
+O       7.41576874      10.11901698       4.75162347       1.21794294       0.68757390      -0.38923447 
+O       2.34996165       0.08967004       4.64699745       1.76965885      -1.00318405      -0.26260443 
+O       7.51513914       5.29601554       2.15817955       2.43956860       1.40831799      -0.00187336 
+O       2.65510056       5.11679798       1.92712760      -0.95481495      -0.21170724      -0.19621386 
+O       7.50241776       0.25752559       2.15969324      -0.31754108       0.02517816      -0.19264128 
+O       2.25134006       0.12540910       2.06181687      -0.18291069       0.19008075      -0.89268221 
+O       7.66903721       5.05196891       7.23319592      -3.09473401       0.02913871      -0.34991265 
+O       2.02702622       5.25011933       7.02021648       2.62395133       2.02954677      -0.78476045 
+O       7.71546876      10.03461801       7.21265321       0.33326944       0.23910674       0.97933745 
+O       2.24983153       0.06900759       7.05105223       1.49439545       3.04421734       1.83486189 
+O      10.12531554       5.18842933      10.27495435      -1.57536292       1.24053559      -0.86772839 
+O       4.85109062       5.15003289       0.07824655       1.29475940      -0.17156984      -1.49064130 
+O      10.12509869       0.05770999      10.36793532       0.51879315      -0.63863153       0.09264152 
+O       5.03314610       0.24884055      10.36352620      -0.99237897      -1.00451709       0.32408106 
+O      10.02304575       5.25046282       4.88516707      -2.63290933      -0.31944195       0.49910140 
+O       4.69456405       4.90122143       5.05148728      -0.62519597       1.19334386       1.05056303 
+O      10.09842599       0.06431836       5.27588146      -2.06235006       1.53868145      -1.34393746 
+O       5.08738199       0.07653722       5.07036238      -1.54536891       0.22936741       1.35346464 
+O       0.04088810       5.46666756       2.39356465      -1.96671212      -3.36869845      -1.50073186 
+O       5.20079615       5.17037321       2.70077872      -2.32226873      -0.23811067      -0.37913771 
+O       9.89206422       0.42432291       2.73992278      -0.72368261      -0.71238170       0.55053627 
+O       4.69215791       0.28220655       2.61768240       0.94241919       1.44149889      -0.45123763 
+O       9.81062906       5.29997239       7.76441431       1.83108894       2.04245624      -0.16950663 
+O       4.91592317       5.22281924       7.66285655       0.57088841      -1.37600172       0.79363939 
+O       9.95709638       0.31717805       7.82066627       0.02046402      -1.07166499       0.33456844 
+O       5.24130436       9.98534343       7.74198936      -0.68890171       0.82463914      -0.64723538 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290124.03348 pbc="T T T"
+Zr       6.79747514       1.58752907       8.70775462       0.82936117      -1.11838139       0.53831719 
+Zr       1.85280374       1.41205427       8.49873427      -0.69905688      -0.64903869       2.56876677 
+Zr       6.94779199       6.46618357       8.67283104       0.46556842       0.05116562      -0.94292573 
+Zr       1.70166292       6.58210759       8.70259059       1.78926603      -0.48963859      -0.77297747 
+Zr       6.66945053       1.47312399       3.51177210       0.22079866       0.32614250      -1.05940558 
+Zr       1.74019865       1.45658413       3.39900917      -0.81760659      -0.49109056      -1.81938338 
+Zr       6.84585753       6.68367440       3.33884145      -0.89368169      -0.88739203       1.41959919 
+Zr       1.59421498       6.72585513       3.72376593       0.00267232      -1.19222295      -0.26141168 
+Zr       6.72056861       4.04283435       0.97396521       1.56860773      -1.16783237      -0.30218652 
+Zr       1.94706941       3.94398539       0.79739150      -0.03765329       0.96259799       1.14465372 
+Zr       6.84585272       8.94611627       0.92099320       0.57691656       2.55188153      -1.74492491 
+Zr       1.85562205       8.78048224       0.91180936      -0.44318815       0.88949739      -2.55920222 
+Zr       6.87303357       4.00129855       5.97102675      -1.32284723       1.71688537       1.60522209 
+Zr       1.53947082       4.02004496       5.86752088       0.74976521      -0.00474222       1.88849848 
+Zr       7.05133621       9.10707944       6.15254110      -1.77654466       1.46812024       0.33783012 
+Zr       1.83607457       9.19890871       6.26697749      -1.05180925      -0.55718293       0.02229692 
+Zr       9.46559582       1.59414598       0.82276030      -1.49048183      -1.53544497      -0.73910423 
+Zr       4.25370785       1.50444938       0.79858743      -0.57570876      -1.58279277       1.81350874 
+Zr       9.53485284       6.54929694       1.04109776      -1.05363386      -1.70506654      -4.20768496 
+Zr       4.46936615       6.38096874       0.72756078      -1.58946269       1.00448159       0.28917692 
+Zr       9.17714445       1.54760059       5.99412635       2.37114084       0.54277915       1.45006023 
+Zr       4.22093613       1.56791144       6.04079493       0.29355471       0.37621995      -0.42195968 
+Zr       9.25590031       6.40136342       6.18860221       2.08816835       1.53233285       0.03170656 
+Zr       4.35275686       6.64991577       6.12632621      -0.94188503      -1.68410781       0.24479488 
+Zr       9.38863222       4.05690272       8.74643443       1.28314646      -2.38753301      -1.08785251 
+Zr       4.23860131       4.01592633       8.51473118      -0.63652059       0.83133568      -0.61877924 
+Zr       9.45381352       9.04393674       8.72053768      -0.30154138       2.54464056       1.12231006 
+Zr       4.56802014       9.04425417       8.60533390      -2.49550210       0.02022678       0.70442223 
+Zr       9.43372632       4.10429565       3.18666910      -0.36522827      -0.98676057       0.71689859 
+Zr       4.25417084       4.12642816       3.57507637       1.04720883       1.45143874      -1.60443592 
+Zr       9.43858873       9.08304508       3.47600609       0.48294356       2.08337646       0.34668991 
+Zr       4.14387724       8.92958401       3.41132096       0.43109430       2.51021063       1.04160848 
+O       8.08635313       2.85031513      10.01142251      -0.37339114       2.09210988       0.19055881 
+O       3.00542828       2.68878916      10.08052426       0.64445333      -0.44322269      -1.55621043 
+O       8.09452718       7.88278428       9.76561794      -0.77177366       1.17140148       1.20533067 
+O       3.00346688       7.60105750       9.99697966       0.05680303       0.85024421       1.54209177 
+O       8.23182492       3.14330775       4.99058786       2.98690389       0.02809678      -2.14158490 
+O       3.32462804       3.12903116       4.98988721      -1.17466540      -1.21146311       0.20510773 
+O       7.94511642       8.27172991       4.52634328      -2.60880470      -0.22134028       0.23674027 
+O       2.76327529       7.98577787       4.86141168      -0.39738004       0.94335472       0.45536938 
+O       8.14602808       2.96972356       2.27655157      -2.04693933      -1.79380771      -0.02890777 
+O       2.92796344       2.80612533       2.28437756       0.49170602      -2.70299064       1.61996128 
+O       8.17909390       7.70554374       1.95611101      -1.68115632       2.50586295       1.63789276 
+O       3.07595368       7.70538747       2.38891511      -1.64646503      -1.22427732      -1.25631659 
+O       7.91139776       2.56940619       7.34745319       0.16112148       0.12044862       1.14810956 
+O       2.85058573       2.73848499       7.45525035       0.61366990       1.06119508      -0.32367869 
+O       8.11363026       7.68127546       7.26058954       0.49087337       0.67596008       0.20175204 
+O       3.04926522       7.73628428       7.45481114       1.55455645       1.19875310      -0.64738166 
+O       0.58770110       2.45919122       9.67810111      -1.72516789       1.72293183       0.86659605 
+O       5.47538075       2.60983515      10.03535216       1.47607217       0.72278045      -2.17807012 
+O       0.49920693       7.79162643      10.07018017      -0.71404559      -1.73031139      -1.21444724 
+O       5.55743668       7.63097419       9.75972668       0.32656409       1.07488570       0.51133632 
+O       0.62666356       2.63684573       4.52719736      -0.48175322       0.31798011       0.94774396 
+O       5.88080149       2.82025271       4.72023375      -2.63240775      -1.15233902      -1.58572008 
+O       0.10937366       7.72647119       4.78342092       1.55736962      -1.05800356       0.19761906 
+O       5.27028713       7.64248992       4.53321617       1.64830659       0.38956425       0.27723555 
+O       0.39880275       2.97819245       2.01964775       0.91259750      -0.26656151      -1.30679705 
+O       5.46179686       3.09285276       2.08399884      -0.61640093      -1.92912014       1.24750735 
+O       0.38889799       7.75404274       2.23108908       2.60003339       2.98736623       1.27194809 
+O       5.54938468       8.00061988       2.13903086       1.06252201       0.74706030      -1.19292599 
+O       0.27503347       2.96885823       7.07547234       0.31155727      -0.55560184      -0.54889415 
+O       5.39805634       2.63487659       7.26986351       0.61623653       1.55861545       0.99824672 
+O       0.68427546       7.97123102       7.49345385      -1.43216598      -0.32588022      -0.07698544 
+O       5.60987692       7.83243370       7.19755768       0.90012040       0.73806108      -0.42470262 
+O       8.58828680       5.44317612       9.74512662      -1.80025350       1.64816525       0.86952601 
+O       3.37615789       5.22745756       9.90706986      -0.98910722      -1.33718105      -1.61527782 
+O       8.23677363       0.56289954       9.65402820      -0.98048631      -1.64070833      -0.43450098 
+O       2.88497089      10.14409595       9.68889621       0.55595561       0.40851109      -0.65123811 
+O       8.00256776       5.83221372       4.89100296      -1.49262783      -1.89845512      -2.52204771 
+O       2.93541718       5.53475667       4.70374051       0.00462761      -0.66281490      -0.28112744 
+O       8.15224260       0.58903198       4.60134678       0.06702607      -1.44066993      -0.40386669 
+O       3.12336008       0.44115140       4.36503824       0.84185689      -0.27291014       1.40813810 
+O       7.96958262       5.36311778       1.91954066       1.53147393      -0.09144261       1.53026330 
+O       3.32518533       5.08793190       1.85979149      -1.16428362       0.59969484       1.46387849 
+O       7.72626444       0.48894012       1.86124128      -0.14207929      -2.10090524      -0.25322369 
+O       2.73313422       0.12682474       1.70075254       1.41568742       1.93209765       2.21653538 
+O       8.05045983       5.16688824       7.33581841       0.38704738      -1.10176842       0.73879325 
+O       2.99147592       5.29943178       7.46908790       0.35400445      -1.05683661      -1.01642548 
+O       8.30778372       0.10232221       7.24470435      -0.38326071      -0.67974863      -1.43564032 
+O       3.15170300       0.29207327       7.24187589       0.70094013      -1.07545459      -1.55727072 
+O       0.80171801       5.14446863      10.02101239      -0.87457039       0.38511757      -1.61590652 
+O       5.85517380       5.24337827       9.94144787       0.43356134      -1.35177541      -0.15381872 
+O       0.25509801      10.14112711      10.37013155       1.09977613      -1.06579909      -0.37266634 
+O       5.44646700       0.01059289      10.19257005       0.59243704       0.27907416       0.77254601 
+O       0.35484603       5.06458533       4.58601137       0.77256834       1.95150520       1.38571809 
+O       5.63414737       5.26595914       4.82795428      -1.34947694       0.67024863      -1.17612857 
+O       0.60047483       0.01777123       4.96555508      -0.77894947       0.41718939      -0.83361890 
+O       5.61945702       0.38644234       5.30569766       1.45135705      -1.82130866      -2.16841776 
+O       0.56689221       5.34136355       2.08433001       0.70435893      -0.34710993       1.27705964 
+O       5.58736121       5.54700214       2.18603965       1.22318778      -0.75900215       0.91843323 
+O       0.21615699       0.43242996       2.41763063       0.26028525      -0.12831942       0.75787050 
+O       5.25186371       0.37769366       2.52747825      -0.23332324       0.15124935      -0.02678041 
+O       0.45826746       5.36907265       7.25846106       0.91391134       0.37208006       1.04750181 
+O       5.64222846       5.36328555       7.24677515      -1.40418294      -0.71884095       1.66739105 
+O       0.53064604       0.38017986       7.47722810       0.55194660      -0.30447919      -0.00923936 
+O       5.81386450       0.07926346       7.66025613      -0.08621882       0.32473871       1.05088897 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.65823 pbc="T T T"
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+Zr       6.39546717       0.32429174      10.09135109      -1.03974508      -1.18762413       2.93657712 
+Zr       1.18712870       5.24419802      10.08626639       0.29727438       0.39912111      -0.19098497 
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+Zr       5.94149540       5.46267393       5.09003500      -1.76238652       1.16065832       0.42177507 
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+Zr       6.30807611       3.10050780       2.21628325      -1.75156187      -2.82530104       0.72085815 
+Zr       0.77975743       7.94688749       2.48523999       2.17666689      -0.23657036       1.01128566 
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+Zr       6.28379354       2.61682697       7.73214672       0.01128990      -0.86467356      -1.15543912 
+Zr       0.95510006       7.71218869       7.44678249       1.96039267       0.55147023       0.61470203 
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+Zr       3.53981280       0.11983998       7.43215646       3.03053461      -1.50024072       0.38311019 
+Zr       8.76247314       0.21097218       7.80573979      -0.83371160      -1.01634843      -1.83720079 
+Zr       3.60196208       5.11176286       7.44865956      -1.30027931       3.17064818      -0.75249067 
+Zr       8.66915818       5.13252011       7.49360642       1.12810543       2.08719664       2.62038360 
+Zr       3.73861189       2.88510473       9.88207078      -0.14002260      -3.99681326       3.20237300 
+Zr       8.91847622       2.80460908      10.11497514      -1.20262204      -0.92491980      -0.52872317 
+Zr       3.60392224       7.83070337      10.25322054       1.77753776       0.89392235      -2.57531934 
+Zr       8.67167659       7.65597223      10.32522548       0.69234938       2.27523602      -0.35238284 
+Zr       3.30070929       2.68441828       4.97092482       2.35280056      -1.51925781      -1.67157743 
+Zr       8.45173384       3.06265207       4.96432287      -0.95104096      -1.68194878      -1.10106888 
+Zr       3.51623368       7.84695573       4.72306218      -1.75264860       1.43962743       3.81454955 
+Zr       8.52926614       7.99260667       4.99075757       1.23882488       1.81987161       0.31673473 
+O       2.59674338       1.29984202       0.64919199      -1.17072707      -0.19803650      -0.98742588 
+O       7.98387293       1.17204321       0.79444431      -1.33143639       2.54539735      -0.19119575 
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+O       7.49677381       6.34865086       0.96298586      -0.98943384       1.49430619      -2.22808285 
+O       2.40716346       1.16262846       6.03956135      -2.58036859      -0.14882752      -1.48526991 
+O       7.39324208       1.78495404       6.13694132      -0.05991135      -0.19261815       0.42696032 
+O       2.29928476       6.33199487       5.85123619      -1.23078215      -0.87257832       0.96012549 
+O       7.18461235       7.02046838       5.91049483      -0.81087185      -2.72653352      -1.45208468 
+O       2.14943267       1.13323159       3.35549676      -0.84589182       1.80783927       0.15503218 
+O       7.27518859       1.86546612       3.60958074       0.88892449      -0.60485050      -1.31735373 
+O       2.13179300       6.67325104       3.36564880       0.67210038      -2.78636035      -1.58448824 
+O       7.40778454       6.94371739       3.33746535      -0.56299680      -0.18478967       2.08510859 
+O       2.86614539       1.78156527       8.24062145      -2.92575894       0.20281802       1.04833540 
+O       7.75471947       1.61987349       8.87665212      -3.30495118      -1.77641172      -2.18603174 
+O       2.05585100       6.38696548       8.67179831      -0.34472052       0.77315767      -2.18243349 
+O       6.96995408       6.26213400       8.31309220       1.66174937      -0.15681220       1.32458869 
+O       5.20804992       1.42402436       1.31564598       2.24635545       1.26428130      -1.82103379 
+O       0.03407251       1.00424840       1.52614348       2.03884750       3.28951518       0.14772733 
+O       5.06035378       6.50399655       1.38419622       0.28483837       0.31377514      -0.49369757 
+O      10.03909212       6.36159541       1.19487635       0.07920866       0.39375557       0.94858208 
+O       4.79191739       1.56236505       6.29107006       1.01095208       0.60350492       0.66898085 
+O       9.96031851       1.01228385       6.53033650       1.06971862       3.63635015      -0.59193634 
+O       4.91400570       6.62349968       6.62725127      -2.10892956      -2.34731961      -1.39762100 
+O       9.53578282       6.82149613       6.60070876      -0.32120334      -2.49273589      -1.42352420 
+O       4.58407160       1.31956698       3.57357237       1.41904851       0.95003553       4.18672480 
+O       9.94315663       1.88030291       4.07253598      -1.05374028      -1.09516073      -0.20268821 
+O       4.45171140       6.41154417       3.86334152       4.09585506      -1.71203819       0.23601343 
+O       9.95964470       6.83610931       4.01360213      -1.36795997      -1.88356632      -0.40622042 
+O       4.99314318       1.32767089       8.89858904       2.15385033       0.80552312       0.05009772 
+O      10.08146646       1.58341203       8.77224063       1.03467533      -1.28182881       3.59124083 
+O       4.51322628       6.19437081       9.12691292       0.71650410      -0.02149852       1.12457288 
+O       9.67351077       6.61712587       8.93611091       0.55004501      -1.29511279       1.11729866 
+O       2.58166395       3.84360640       1.18848758       0.22261742       0.72390946       0.07584074 
+O       7.87538943       4.13384467       1.35032225      -0.80355916      -2.54497049      -1.00009011 
+O       2.39021084       8.83528485       1.25427484      -0.87580714       0.94530588       1.04025619 
+O       7.64061931       9.05127472       1.41032623      -1.68359538      -1.00610695       0.65783737 
+O       2.18257145       3.77690312       6.33778285      -0.02789265       0.99861593      -0.56829377 
+O       7.18667281       4.33308018       6.48886266      -0.99279627      -1.22607242      -1.15034741 
+O       2.77892385       8.63509181       6.60535694      -2.17860811       0.38867783       0.48293188 
+O       7.62335074       9.34217814       6.42477443      -0.92018665       0.20995050       1.01623594 
+O       2.15840653       3.94775122       3.78230760       0.91701596      -0.20563934      -0.26422445 
+O       7.19056799       4.34863285       3.91072609       1.85052353       0.06318125      -0.75363211 
+O       2.00849506       8.83161378       4.14650067      -1.70735876       1.50453644      -1.25070206 
+O       7.24703264       9.37898021       3.86565871      -0.41138754      -0.60916820      -0.04698272 
+O       2.56499087       3.96728798       8.88754457      -3.70890730       2.04837248       0.35168631 
+O       7.48210159       3.91174375       9.05762278       0.10269499       0.86271307      -0.16900816 
+O       2.21158161       8.92615637       9.19283021       0.50457217       0.14235419      -1.41782359 
+O       7.27304757       8.90184595       9.19633937       0.83552147      -0.11021837      -1.10799192 
+O       5.40290690       3.78065825       0.53874537      -0.93894942       0.26931919      -0.80139164 
+O       0.11395275       3.70199816       0.66818558       1.76218103       0.35990981       1.61240172 
+O       5.06808830       9.25149440       0.76112101      -0.95462428      -1.56108347      -0.39055259 
+O       9.93354468       9.02136101       1.05390269      -0.61474632      -2.55550407      -1.71787339 
+O       4.40184301       4.23193183       5.64204949       1.59438089       0.58453845       1.20957238 
+O       9.79650255       3.91846170       6.06649617       0.78946930       1.20738217      -0.33763671 
+O       5.07468815       9.04610378       5.66097975      -0.85242149      -1.25978113       1.29410136 
+O      10.07098644       9.01209839       5.98298831       0.33884767      -2.21604334       0.87094219 
+O       4.82357380       3.93450279       3.10364141      -0.22878789       0.56386166       0.24986792 
+O       9.94068114       4.16356936       3.32987744      -1.79266588       0.90774975      -0.58824834 
+O       4.40148950       8.98073779       3.15602878       1.00698986      -1.12549190       0.82667573 
+O       9.67146228       9.22120321       3.54297773       0.70504245       0.70426421       0.22820102 
+O       4.82894561       3.81550861       8.41894445       2.41004205       0.22636684      -1.28927780 
+O      10.05934922       4.00591594       8.52415538      -0.06885393       0.87973826       0.18473808 
+O       4.70856166       8.88900972       8.55103700       0.46549600       0.15263127      -0.38203473 
+O       9.88873010       9.10035600       8.72344980       0.74027628      -0.89587016       0.95834911 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290123.12603 pbc="T T T"
+Zr       6.40191697       1.52177809       8.70677288      -1.28430521       0.31143473       0.33544149 
+Zr       1.41578151       1.21783301       9.00824141       1.33207354      -0.65378829      -0.89929787 
+Zr       6.39107998       6.61319813       8.76809955       1.97214579      -2.37931710      -1.03220527 
+Zr       1.49708522       6.42236950       8.63766092      -2.15623603      -0.99280801      -0.90074299 
+Zr       6.49321861       1.46728275       3.67135625      -0.95615098       0.77040099      -3.53610824 
+Zr       1.44974880       1.50066668       3.30586706      -0.19348520       0.50477801       0.88594205 
+Zr       6.39079149       6.54510196       3.66119584       1.28214209      -1.05607717      -0.72506547 
+Zr       1.31051713       6.41234294       3.58403780       1.00756234       0.15765498       2.29152017 
+Zr       6.45860545       4.01330877       0.89710951      -1.55560973      -1.09737164      -0.22182740 
+Zr       1.47125887       3.85312478       0.70201159      -0.13854052       0.89017714       2.61929042 
+Zr       6.48270182       8.78720100       1.07788335       0.95383238       4.30790990      -0.12900692 
+Zr       1.38526076       9.01124903       1.05405668       0.24522441      -0.32769257       0.03867983 
+Zr       6.24257428       3.95290397       6.18338011       1.47151479      -1.57837216       1.57849507 
+Zr       1.41651748       3.69239844       6.15514465      -1.43604154       2.91257348      -1.81852047 
+Zr       6.44900676       9.11325603       6.33046012       0.20123366       0.46792799      -0.00255350 
+Zr       1.18906073       9.13932921       6.17048012       2.39469976      -1.01115866      -1.62699970 
+Zr       8.94410831       1.48427871       1.00602430      -1.24660230      -0.53699008      -0.18938876 
+Zr       4.10857782       1.28003247       1.13085941       3.62009040       1.46008782      -2.14539412 
+Zr       8.99777864       6.47129133       0.98453595      -0.78241392       1.22581468       0.59127498 
+Zr       4.10528227       6.56759507       1.12570428      -1.60586432      -3.72581077      -1.19388163 
+Zr       8.95665030       1.42531467       5.97014970      -2.25319384      -0.47737053      -1.40130893 
+Zr       3.69395269       1.18469501       5.98806050       0.63709354       1.13473412       1.49179741 
+Zr       8.93250634       6.44096668       6.02492847       0.58908335      -0.38736344       0.31212785 
+Zr       4.04026340       6.49994922       6.25200997      -4.00763150      -0.16248089       0.23733868 
+Zr       8.98055678       4.02209449       8.88759467      -2.28567137       0.76035052      -1.13965580 
+Zr       3.69883328       3.84886654       8.57675594       1.85529415       0.08641751       0.67681309 
+Zr       8.90192404       9.23972246       8.60933742      -3.17704081      -2.21522421       4.64159858 
+Zr       3.93593856       8.87343218       8.91714815       0.61829326       2.53966079      -0.21488534 
+Zr       8.88822885       4.00295613       3.47670251       1.79307520      -0.42720624       0.09193734 
+Zr       3.96331030       3.99689168       3.61255467      -0.48548064      -0.46736016      -0.87823274 
+Zr       9.10198415       9.13271512       3.54245646      -1.42697975      -0.98004118      -1.23352234 
+Zr       3.91462667       8.86603492       3.75780548      -3.60028595       0.19350767      -2.96947322 
+O       7.64845911       2.84953477      10.03475375       1.83192761       0.27488573       1.64287619 
+O       2.69024876       2.52639141      10.23190000      -0.51864855       0.80108792      -0.46539974 
+O       7.83165775       7.98895437      10.19498862       1.39259738      -0.81930278       0.48838952 
+O       3.05167529       7.83257417       0.13952321      -1.92407193       0.15319795      -0.35223007 
+O       7.58241628       2.82431607       4.91597613       1.29873957      -0.79142505       0.80327709 
+O       2.55114711       2.49096663       4.91447078       1.28195548      -0.28407453       1.59080036 
+O       7.52588977       7.74038607       5.20743922      -0.44309651      -0.55292821      -1.44192278 
+O       2.38071462       7.69605187       5.15329472       2.30033117       0.37491411       0.89456899 
+O       7.78291138       2.57469162       2.35839122       0.58526311      -0.94701348       0.02517597 
+O       2.76801283       2.73791341       2.50608408       0.00869930       0.18681047      -1.85008131 
+O       7.64312067       7.59461110       2.43064522      -0.56952571      -0.21969861       0.80241012 
+O       2.35030349       7.85235927       2.70551776       0.92968958       1.07036189      -2.21442949 
+O       7.29308772       2.93497597       7.59502472       1.48687626      -1.05638271       0.23618982 
+O       2.31876707       2.54354401       7.55676009      -0.36182011       0.48991220       0.66136120 
+O       7.62512363       7.83493065       7.63052064       0.65323256       1.10666066       0.20693891 
+O       2.70704242       7.65344485       7.75439664       0.88368372       0.33640484       0.20167787 
+O       0.14176640       2.60938568       9.81177153      -0.61001414       1.16545287      -0.58281559 
+O       5.24231479       2.56393874       9.98651948      -0.97698594       0.52862454      -0.49193536 
+O       0.32261151       7.77274896       9.62622283      -0.12839503       0.84343302       0.87562949 
+O       5.42351127       7.87373256       9.96402326      -1.72679707      -2.33636160       0.32784798 
+O       0.08942896       2.57860106       4.39448578      -1.35314364       0.65264852       1.00379480 
+O       5.16210242       2.47159428       4.72454000      -1.40481838       0.80674232       1.44006568 
+O      10.09910387       7.66150846       4.60327899      -1.03899631       0.80110103      -1.80257437 
+O       4.92097149       7.47965804       4.63965737       0.68410856       0.67395997       1.76855630 
+O       0.24019685       2.76063154       1.98472352      -0.05124606       0.50279875      -1.50531901 
+O       5.36243441       2.76153775       2.27962263      -1.26969849      -1.04635424      -1.22487587 
+O      10.03632326       7.88798564       2.15043953       1.71022220       0.62629908      -2.48846068 
+O       5.14632638       7.72252032       2.36512752      -0.31912747       0.77520620      -1.07273017 
+O       9.94839786       2.70777993       6.82743496       0.82936955       1.02964627       2.72958568 
+O       4.78866534       2.72014893       7.24441984      -0.17729887      -0.00359716      -0.71451811 
+O       0.34035285       7.56740612       6.75846872      -2.02610041      -1.89317308       4.15809564 
+O       5.10663734       7.86946007       7.39498211       0.75978977      -0.87274054      -0.60588052 
+O       7.65444422       5.45472606       9.98688329      -0.70236377      -0.61367473      -0.64012066 
+O       2.53890760       5.19233548       9.81819838      -0.91431762      -0.46981075      -1.60105490 
+O       7.47663080       0.40632616       9.87929487       2.48715996      -1.46162743      -0.21319126 
+O       2.77067054       0.07013613      10.00762342      -2.84641546       0.49589530      -0.33609067 
+O       7.64237831       5.25701308       4.53093911       0.64531337       0.06784575       1.45434961 
+O       2.62905593       4.95462108       4.68209300       0.13855695       0.34831855      -2.13425005 
+O       7.44675001       0.10056625       4.64125465       1.56413146      -0.91734809       1.02630002 
+O       2.42944423       0.02795981       4.54266602       0.91584105      -0.11278732       1.42232490 
+O       7.88547746       5.06836062       1.95209583      -0.68662968       0.10140884       0.24051275 
+O       2.81503265       5.25845857       1.91478073      -1.00763505       0.11768567       1.10580800 
+O       7.87571158      10.09891774       1.96172540       0.96952448       0.72364498       0.46443236 
+O       2.75019137       0.31035863       1.97935347      -2.61269570      -2.50482937       1.92105669 
+O       7.62412537       5.32648366       7.46755895       1.16909553       0.16176111      -2.12043217 
+O       2.64509827       5.17355857       7.00592193       0.74911316      -0.56012524       2.67305061 
+O       7.70844109       0.26238696       7.26087499       0.13320950       0.05753369      -0.70617293 
+O       2.48614124       0.14834553       7.56193241       0.85716662      -0.94447472      -2.66315277 
+O      10.02866857       5.16174920      10.33559010       1.78435552      -1.25612551      -0.51446758 
+O       4.90830515       5.08964535      10.17585076       1.68186879       1.17610405       0.84204981 
+O      10.12211315       0.21718395      10.12939643       0.91729472      -1.67962611       0.06455222 
+O       5.07129688      10.02269554      10.23114291       0.06957908       1.19791956       0.99919697 
+O       0.15971907       5.25614107       5.02084920      -1.59160689      -1.32103056       1.58820369 
+O       5.14338641       5.23699302       5.09928121       0.24961545      -0.88484978      -1.23100110 
+O      10.07437398       0.10882045       4.90695808      -0.42603180       0.15157262       0.62006019 
+O       4.88116637      10.01344379       4.95167696       1.49961433       1.69897768       2.90010734 
+O       0.03687933       5.40587837       2.51837322      -0.86128955      -1.32332018      -1.64431736 
+O       5.21730387       5.09759045       2.47178051       1.38510315       2.59043698       0.48354791 
+O       0.19300594       0.23549358       2.32394335      -0.05983024      -0.97252154      -0.10190952 
+O       5.44913414       0.14748837       2.31321129      -1.01631384      -0.22512511       1.20246823 
+O       0.21783693       4.85209390       7.76417481       0.73379345       1.90632545      -0.01331941 
+O       5.12635464       5.19995581       7.58283158      -0.00399498       0.53549881       0.95522899 
+O      10.09980583       0.09995795       7.56927820       2.71994168       2.21354448      -1.61244929 
+O       5.21926620       0.11744382       7.67464414      -1.05967993       0.07870936      -1.00957536 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290123.4423 pbc="T T T"
+Zr       2.63817169       0.45746001       9.62296514      -0.56626788       0.08248631       0.77821132 
+Zr       7.83254809       0.52871164       9.83939369      -0.11189233       2.34910737       0.82093871 
+Zr       2.58354506       5.53410652       9.74066405      -0.96695217       1.00886327      -0.75745505 
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+Zr       7.90244357       0.69083235       4.40451249       0.33044060      -1.90392587       0.49273879 
+Zr       2.78490873       5.66032870       4.53704630      -0.93152101      -1.50248058       2.65651600 
+Zr       7.68513625       5.81527480       4.69540322       0.86939189       1.56475858      -0.98745281 
+Zr       2.73232004       3.13197274       2.15725237      -1.82945730      -0.62972799       0.35099525 
+Zr       7.82025593       3.16594389       2.06534723      -2.25525840      -3.01158443      -1.08248257 
+Zr       2.82220918       8.04192341       1.99153625      -1.38978387       0.25570792      -0.38188335 
+Zr       7.75232620       8.18032614       1.68069363      -0.72867290       0.36667752       2.07910640 
+Zr       2.80877779       3.22792262       7.16114571      -0.06228722       0.83732895      -2.02975661 
+Zr       7.83093184       3.18826992       7.01994889      -0.03078309       0.14218168       0.19968287 
+Zr       2.43638018       8.17736860       6.95396327       2.82043194       0.28484594       2.51615304 
+Zr       8.00938388       8.47794784       7.09760705      -1.04696731      -1.17137196      -1.03794649 
+Zr       5.23074298       0.45893484       1.80126608       1.89907802       0.67573348       0.77820707 
+Zr       0.24334903       0.66716608       1.87480429       0.24921922       0.53122224       0.70005539 
+Zr       5.29448953       5.46537762       1.80983832      -0.65216498       1.41548803      -0.05169104 
+Zr       0.03020005       5.67940780       2.06623941       1.13345812      -1.22469727      -3.15761034 
+Zr       5.36112575       0.44014888       7.09402742      -0.72337629       0.80810350      -1.13218648 
+Zr       0.36467069       0.80259755       6.99121435      -1.80603408      -0.90982736       0.54629369 
+Zr       5.33841099       5.75547359       7.30589549      -2.19483884      -0.50614678      -1.75858065 
+Zr       0.17993844       5.74549716       7.11926886      -0.00650191      -1.94254145       1.19711967 
+Zr       5.12894368       2.84910402       9.53896555       1.47669053       0.65522181       1.30499175 
+Zr       0.08475573       3.11816611       9.50482661      -0.98076829       1.29665040       1.31597561 
+Zr       4.94176837       8.21174628       9.59999525       0.52424394      -1.29254272       1.26663480 
+Zr       0.12879593       8.19607337       9.80130155      -0.71699860      -1.23871123      -1.88118535 
+Zr       5.39121551       3.20715739       4.65946620      -0.37984945      -1.52703206       1.73185454 
+Zr       0.03285272       3.28025829       4.54258794       2.22069213      -0.91807700      -0.19123194 
+Zr       5.30925328       8.01956199       4.52584600      -0.28703069       1.17929189       1.20768905 
+Zr       0.41268910       8.37659343       4.34534205      -3.21192493      -0.28898073      -0.35723421 
+O       4.22737500       1.36033739       0.17395724      -0.77099985       2.00662124      -0.58072933 
+O       9.28267566       1.71334643       0.45193865      -0.69738113       1.76185236      -0.66327715 
+O       3.67166127       6.93349310       0.55737313       0.92758650      -0.11744069      -0.71736625 
+O       8.61537666       6.97478478       0.24050182       2.28565379       1.52591684       0.64568633 
+O       4.24492281       1.87488480       5.54455878      -3.03187851      -2.26768556       0.84990247 
+O       9.11541592       1.95627652       5.57099993      -0.21185050       1.13535369       0.87330546 
+O       3.86659925       6.96684905       5.79104949      -0.70338949       1.09330277      -2.96795619 
+O       8.84597952       7.36884426       5.47132399       0.02465738      -0.81238634      -0.26886076 
+O       3.95109834       1.66271478       2.94789723       0.38891690       0.16684209      -0.93972736 
+O       9.03898753       1.92515544       3.07630529       0.77990472       0.12235089      -1.44037975 
+O       3.96241051       6.54513264       3.16720405       0.45137490       1.72184698      -0.98833244 
+O       8.88399233       6.79533962       2.93798492       0.39109785       1.06168736       0.52217711 
+O       3.85147271       1.64298089       8.07585415      -0.96604051       1.39636317      -0.00260684 
+O       8.83442578       1.89610284       8.30263583       0.78316389       0.22564244      -0.80886597 
+O       3.77572788       6.99359153       8.13864044       1.39064696      -2.22866185       1.69649516 
+O       9.01225794       6.89693173       8.08396772      -1.45136746       2.25964058      -0.40082739 
+O       6.41224913       1.85686897       0.91247399       1.95140706       0.99770698       0.17876168 
+O       1.82978155       1.82411462       0.94718648      -0.89103452      -0.59954637      -0.93076404 
+O       6.31170939       6.86768773       1.04035567       0.04830421       0.39702251      -2.12024786 
+O       1.08969140       6.97660508       0.80155562       0.68640533       0.60625471       0.98550136 
+O       6.48925423       1.97181312       6.03848227       1.14415065      -0.53581419       1.06887117 
+O       1.46569785       2.06270251       5.99902076       1.12811703       0.03709570       0.29130733 
+O       6.34145059       6.97879126       5.87774578       1.71985649      -0.47749941       2.00559441 
+O       1.18293347       7.02854995       5.95750237       0.86460544       1.41369458      -1.73801237 
+O       6.66263071       1.85596621       3.56812300      -2.70494235       2.57733431      -0.94291715 
+O       1.26426599       1.77749866       3.46945759       1.37645629       0.08155969       0.67578719 
+O       6.72612836       7.24896696       3.40714066      -1.10096771      -1.64920745       0.74466678 
+O       1.38460529       6.84408599       3.37284901       0.93554955       1.28304617       0.43745779 
+O       6.29792564       1.49725913       8.70204136       1.19875292      -1.33296718      -1.05709759 
+O       1.26407366       1.85817451       8.61635533       1.25687855      -0.97368748      -0.07981663 
+O       6.39932504       6.75869048       8.72700195      -0.49383077      -0.17496209       0.87463215 
+O       1.32582770       6.83079083       8.58869166       0.38784514       0.33328279       0.41949352 
+O       3.86198857       4.45093191       1.03466333      -1.21733494      -1.60994186      -1.11130980 
+O       8.77865840       4.42597495       0.95221003       1.55501980       0.88839604      -1.22236822 
+O       3.86331757       9.44633984       0.86823848      -1.03860586      -3.29656775      -0.23339336 
+O       9.06414271       9.45566860       0.78482567       0.04918995      -0.75062798       0.25452438 
+O       3.90875847       4.75531936       6.09550463       0.40394950      -2.23183134       1.86181575 
+O       9.05875135       4.56489937       5.89285327      -0.38462694       0.36912002       0.22688801 
+O       3.82565987       9.51069386       6.22427477       0.02068326       0.50439450      -2.06956763 
+O       9.02355626       9.83940760       5.96626827       0.16890806      -1.70722021       1.57953494 
+O       3.41220343       3.79103632       4.07277757       0.26879072       0.61300887      -2.38568230 
+O       8.79285340       4.19963567       3.47577823      -0.22603135       2.89665838       1.17816202 
+O       4.32853947       9.37760967       3.45763266      -2.61384919      -0.10950282      -0.27778171 
+O       9.35374706       9.75043395       3.36700484      -0.08756234      -2.04145567       0.62684864 
+O       3.92300389       4.34709161       8.66867944       0.19333399      -0.40613848       1.00641969 
+O       8.96653335       4.48493801       8.37765943       0.10406268      -0.92427669       1.89464276 
+O       3.64236985       9.20723664       8.59973483      -0.43020934       2.43415845       1.66518575 
+O       8.83664321       9.52616765       8.66937093       0.40415130      -1.36309297      -1.16041037 
+O       6.42518724       4.27939286       0.39592363      -1.75411547      -0.18775044       0.83084713 
+O       1.20636198       4.54606557       0.31272536      -0.30971193      -1.14797034       0.90167034 
+O       6.52825253       9.40438211       0.31042376      -1.62228120      -1.16145931      -0.40129154 
+O       1.32105790       9.41222638       0.37483235       1.64360150       1.58019019       0.30974827 
+O       6.55765064       4.54481666       5.79335941       0.05365186      -0.30785864      -0.68022302 
+O       1.36657994       4.52700058       5.66834063      -0.01882953      -0.17489342      -0.03332249 
+O       6.62091191       9.58927531       5.57282719      -1.10155531      -0.98358118       0.51211760 
+O       1.35841806       9.67494176       5.50816143       0.97616111      -0.57981793       0.41836818 
+O       6.02058972       4.48826978       3.30636115       2.35401374       0.66355044      -1.65695653 
+O       1.25104471       4.31534440       2.93052529      -0.15041438       0.15022828       0.68545822 
+O       6.72435824       9.57615624       2.71021144       0.11326266       1.23553169       1.30432566 
+O       1.53320122       9.49152175       2.85850047       2.32853590      -2.07686415       0.97286083 
+O       6.33718794       4.12906304       8.13060695       0.32213694       0.25473832       1.18297546 
+O       1.44807648       4.31087277       8.34892695      -0.38654346      -0.43510432      -2.21371838 
+O       6.06744973       8.95882077       8.23685740       2.59205919       2.32342202      -3.24461444 
+O       1.28540725       9.34610510       8.22351399      -1.47874149       1.46507295      -0.95028970 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290122.2565 pbc="T T T"
+Zr       5.77731940       1.22366975       9.02550724      -2.18677322      -1.68253935      -2.72513057 
+Zr       0.74336600       1.32696415       8.87872985      -2.68024426       0.16410155      -0.11588484 
+Zr       5.64692445       5.82878745       9.02198256       0.17092464       3.51343509      -0.74973064 
+Zr       0.48509697       6.32963898       9.09043873      -1.43532470      -0.89051228       0.63674031 
+Zr       5.44750076       1.18896125       3.84933401       1.18250983       2.61462118       2.12976579 
+Zr       0.41462307       1.54558120       4.16969478       1.78385882      -0.52673606      -0.07559144 
+Zr       5.57907432       6.11695438       3.51572714       0.64580277      -1.40675923       1.50265737 
+Zr       0.43822375       6.59287605       3.80209339       0.56046231      -0.41906646       0.90103006 
+Zr       5.70059252       3.47143889       1.10431563      -0.19274252       1.05545138       3.24329848 
+Zr       0.43428188       3.73196135       1.21629402       1.86578008       0.57616755      -0.95934575 
+Zr       5.62346357       8.82954723       1.30136653      -1.52124857      -0.83199164      -2.22284994 
+Zr       0.64021436       8.97975351       1.07139001       0.87780726      -0.43310429       1.39232440 
+Zr       5.36619911       3.91059392       6.33944623       2.88377343      -3.15148106      -1.39144233 
+Zr       0.51126039       4.02710722       6.42691073      -0.18176132      -1.30142894      -0.39761758 
+Zr       5.63667248       8.76362719       6.35354747      -0.27804499       2.62965675       0.95299906 
+Zr       0.23346557       8.70050288       6.83911393      -0.18918479       3.65194519      -3.38826030 
+Zr       8.20692921       1.12205420       1.39147781       0.46195111       0.58747339       1.24440823 
+Zr       3.20743615       1.06264325       1.20791343      -1.15794879       2.09262235       0.44445876 
+Zr       8.24447909       6.57653476       1.38115000      -1.61258059      -3.59776488      -2.34984308 
+Zr       3.10236645       6.28979568       0.91332195      -0.54473745      -0.67441704       1.36910303 
+Zr       7.96849263       1.20337195       6.22974955       0.74206957       2.02980841       2.52920890 
+Zr       3.06401301       1.17033535       6.20819911       2.63898428       2.52219422       2.68288160 
+Zr       8.15198536       6.42161679       6.37539795      -3.42086196      -2.42757770      -2.12342679 
+Zr       3.04813188       6.30734085       6.13149040      -0.42333185       1.65317689       0.84072598 
+Zr       8.29739589       3.59139903       8.91112202       0.95373357       1.48818715      -1.04063479 
+Zr       3.14169871       3.70115700       8.93332654      -0.48183936      -0.74400873      -1.04760924 
+Zr       7.94708190       8.72120225       8.92917330      -1.92087662       0.43916308       2.44364548 
+Zr       3.06436075       8.84655486       8.73846905       2.31300771       0.37310555       0.07476373 
+Zr       8.33507223       3.89506481       3.60740779      -3.77159499       0.16899585       1.86653872 
+Zr       2.88799356       3.78694858       3.63126198       1.29618024      -0.33051281       1.30679446 
+Zr       8.38147479       8.98248599       3.78950504      -1.87934120       0.73599713       1.41485193 
+Zr       2.92377513       8.82225204       3.98711917       1.15177110       0.64358637      -1.20422361 
+O       6.95708492       1.93982011       0.18687709      -1.29231156       2.10891937      -0.20207827 
+O       1.72291456       2.33857169       0.31346412      -0.17607380       0.36366071      -1.08237763 
+O       6.82835234       7.26952369       0.14929473      -0.06012087      -0.03450296       0.21014814 
+O       1.81318871       7.57089382       0.16932265      -0.78715911       0.95346891      -0.88205159 
+O       6.71070962       2.46447509       5.44065219      -0.03657383      -0.73804991      -0.02999257 
+O       1.75836400       2.67908517       5.46995730      -0.13466237       0.67418300      -1.05532763 
+O       6.82344789       7.76721637       5.34459442       1.82922883      -2.45591283       0.93299199 
+O       1.67658495       7.84270976       5.31360330      -0.46307670       0.39254374      -0.14223907 
+O       6.83608464       2.33884766       2.55516216      -0.72975501      -0.44742550       1.14590815 
+O       1.59641169       2.55292618       2.82360905      -0.55061482      -0.54524082       0.62931789 
+O       7.08793337       7.32237217       3.06369040       0.67426591      -0.52241784      -2.25417267 
+O       1.85327920       7.58663640       2.74463147      -0.45848079      -1.08263915      -0.57639869 
+O       7.00344297       2.46860726       7.98094820      -0.53850255      -0.89538988      -0.34146824 
+O       1.74390621       2.63199330       7.92549647       1.39954318       1.72263763       0.34721256 
+O       6.41225790       7.36932951       7.95511021       0.83123266       1.97911605      -0.67294604 
+O       1.44862515       7.66536266       7.87566009       1.51011319       0.42745472       1.23621201 
+O       9.49164054       2.51863046      10.04511271       0.03463414      -0.22533586       0.77615441 
+O       4.09900164       2.17748401       9.94994802       2.25323819       1.19794417       0.92888528 
+O       9.54845326       7.66196162      10.22215599      -1.09942718       0.36744772      -0.85615439 
+O       4.15404768       7.36214532       9.45065027       0.25004401      -1.08805201       0.73993469 
+O       9.28767974       2.85656812       5.05570756       0.31228004      -1.45067545      -1.23147181 
+O       4.33037337       2.38131331       4.95683515      -0.76949660       1.54806148      -0.51656941 
+O       9.26599554       7.78473214       5.04441467       2.05694363      -2.12728553       1.14859777 
+O       4.38024014       7.37664788       4.53899807      -0.58165499       0.18022383      -0.60489599 
+O       9.41048579       2.57888559       2.39002314      -0.88128986      -0.89456395      -0.47074900 
+O       4.09272476       2.43002864       2.45701852       0.83525234      -1.89417228      -1.95495139 
+O       9.45460103       7.71932856       2.31912554       2.37769703       2.78091661       2.24097366 
+O       4.62997445       7.10790984       1.86301023      -0.08336157       0.74757733      -0.16501648 
+O       9.57559538       2.36524998       7.32663386      -0.79682806       0.45992526       1.65881530 
+O       4.38302951       2.55905028       7.58034090      -0.20072004       0.29673907      -0.02892859 
+O       8.94686232       7.45894227       7.77988057       2.54662721       0.13765268      -0.51628359 
+O       3.93787741       7.98554682       6.85201236      -1.65574332      -0.19696250       2.05016625 
+O       6.66801337       4.40615730       9.95102480       0.47803876      -0.56322376      -0.26412272 
+O       1.66712525       5.05614785       9.92999110       1.31321067      -1.95152240       0.59312700 
+O       6.58614103       9.70629746      10.04719952      -0.16149384       0.32957051       0.12066527 
+O       1.73092050       9.99445246       9.81091956      -0.85047998      -0.28912322       1.35298459 
+O       6.78599139       4.64105771       4.63563240      -1.37901543       2.82282039       0.61699573 
+O       1.64634673       5.41096595       4.86856000      -0.35679975      -1.89888927      -2.04472781 
+O       6.82541773       0.08663689       4.98221927       1.16589144      -1.23347847      -1.83023006 
+O       2.22510107       0.31659156       4.68524733      -3.79009125       0.51829220      -1.47737601 
+O       7.06038708       4.77745982       2.11825666      -0.78916845       1.18837608      -1.67949584 
+O       2.01576780       4.87481265       2.12930488      -1.02739308       1.23452600      -0.96055610 
+O       7.14073108       9.59069958       2.25092144       1.94731204       2.71654767       0.23776113 
+O       2.23225079       9.97191497       2.27836317      -2.77901925      -1.47700416      -0.76854333 
+O       6.91561272       5.05626139       7.37026795      -0.90412976      -0.86550954       0.29208538 
+O       1.89166650       5.29068809       7.26739473      -1.53011748      -1.21597907       1.97071638 
+O       6.99843630      10.08852554       7.55227517      -1.29422592      -0.88067475      -0.41187257 
+O       1.67363483       0.24827016       7.24292380      -1.61255771      -2.86644351       1.35446381 
+O       9.31638161       5.14853488       0.11786792      -0.35176602      -1.03775601      -0.41355613 
+O       4.21769905       4.89119859      10.30072101       1.70773132      -0.95270889       0.68038174 
+O       9.24078544      10.06145953       0.37391296       1.12852810      -0.61566347      -1.09355537 
+O       4.10629670       9.85805494       0.15082285       1.50618648      -1.78037066      -0.35892508 
+O       9.33861065       5.21831389       5.18095140      -0.28333164       0.87779876      -0.02361395 
+O       3.97669192       4.84096830       5.28899579       0.97709897      -0.21992519      -2.28393240 
+O       9.55601942       0.05852573       5.44183652      -0.40463167       0.45521291      -0.58427821 
+O       4.34480871      10.11386139       5.31055294       2.08951730      -2.36377207       0.00052312 
+O       9.41029146       5.17321756       2.61149909       2.40513776       1.24067629      -0.00848859 
+O       4.47704067       4.62228673       2.66981419       1.01522109       1.79476327      -0.67566244 
+O       9.81932386       0.08713326       2.98731260      -1.63514257      -1.27915513      -1.85389335 
+O       4.58764583      10.05108653       2.69734229       0.32238394      -2.26801637      -1.38108784 
+O       9.42470887       5.02383006       7.74396921       0.16627353      -0.12982000       1.37598127 
+O       4.24920984       5.01750478       7.69080147       0.53171000       1.44246356       1.28739670 
+O       9.26196562       9.94954862       8.05469639       2.31652644       0.29312685       0.43059221 
+O       4.40667346       0.11164992       7.92355149      -1.18683087      -1.28677293       0.15439302 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290123.0578 pbc="T T T"
+Zr       1.23461625       0.31945814       9.93958613      -0.02089576      -0.36910336      -1.15002797 
+Zr       6.15723609       0.32778553      10.13558734       0.31551596      -2.43580420      -0.59160173 
+Zr       1.22042029       5.63600284       9.96302720       0.24471362      -1.80613137       3.03581027 
+Zr       6.26902901       5.21671228      10.28474249       0.85068954      -0.85813905       0.51691255 
+Zr       1.40549476       0.28458004       4.90179899      -0.82359028      -0.40653961      -2.46664219 
+Zr       6.66244725       0.34776176       4.62078014      -0.68688439      -2.82938156       3.40216051 
+Zr       1.71941003       5.38019853       4.86634282      -2.94480381      -0.38628778      -0.69588077 
+Zr       6.47039136       5.23522907       4.66702470      -1.22973474       0.26107181       3.39278665 
+Zr       1.28839768       2.72124049       2.39405450      -0.56198615       0.31684126      -1.17708467 
+Zr       6.39766002       2.56014949       2.24942323      -0.57526799       0.23023231       0.34087385 
+Zr       1.45757855       7.89957618       2.22168227      -1.51084253      -1.69443637       1.02837699 
+Zr       6.61110098       7.81623814       2.23250666      -0.58316966       2.78912428       0.10802003 
+Zr       1.14470103       2.96179835       7.34314500       1.05129150      -1.53453994       0.88117424 
+Zr       6.18530449       2.98085819       7.47925106       1.36068579      -0.68728857       1.14839667 
+Zr       1.35408981       8.07588419       7.30189039      -0.01505301       0.84764443       0.95139803 
+Zr       6.47481018       8.02215716       7.27523403      -1.25629328       1.12904864       0.86125152 
+Zr       3.74991049       0.24582059       2.22385685      -0.04768767       0.14803180      -0.22489861 
+Zr       9.07869154       0.23235506       2.16908237      -2.28091557       0.06731436       0.19351635 
+Zr       3.85724601       5.03957208       2.46900131       0.55802123       1.69695172      -0.74031915 
+Zr       8.96447668       5.19897589       2.22696718       0.73514533       1.46703288      -1.44347505 
+Zr       3.87272694       0.37023634       7.45661824       0.39640767      -1.11229527       0.82674492 
+Zr       8.69477181       0.28834292       7.44650924       1.74084344       1.89573421      -0.70171870 
+Zr       3.81531777       5.52196781       7.78861337       0.97523179      -0.30695262      -2.05567063 
+Zr       8.96293134       5.35204881       7.45073166      -0.73225467      -1.44941323      -0.75772561 
+Zr       3.55087395       3.01937451      10.17760771      -0.41736021      -1.51966958      -1.08949425 
+Zr       8.94316321       2.73544621      10.03712181      -0.49336175       0.60599301      -0.73022415 
+Zr       3.71935327       7.91192665      10.13998433      -1.68529913      -0.33098747      -4.72070214 
+Zr       8.77497046       7.90847228       9.86265921      -0.04022309       1.73030993       0.68390790 
+Zr       3.91064604       2.72564996       4.89081907       1.40681285      -0.92842978       2.17481334 
+Zr       9.03060250       2.92559302       4.84627652      -0.91154029      -2.26977312       1.67782815 
+Zr       3.94758292       7.86803045       4.87048433       1.35869404       2.11413926       0.44795509 
+Zr       9.03421242       7.69096897       4.87821181       0.53042909       1.70751538      -0.87261746 
+O       2.43337928       1.59815924       1.00950654       0.60023349      -1.02707717      -1.90851381 
+O       7.62353902       1.42074955       0.82884714      -0.88804990       2.43879658      -2.04916058 
+O       2.63414803       6.66144519       0.77498002      -0.05619386      -1.09526746       0.64754594 
+O       7.71649120       6.57791772       0.73234802      -0.27240119       0.31921213      -0.82816826 
+O       2.40040785       1.42977790       6.00036453       2.27231442       3.19045790       1.15370828 
+O       7.79754200       1.45282355       5.85031569      -0.86579919       1.32041872      -2.27560748 
+O       2.44062172       6.79049133       5.93629679       1.09683502       0.62211174       0.42071681 
+O       7.50967773       6.68679651       5.79118562       0.11648329      -0.08031237       0.58639640 
+O       2.55259658       1.62959274       3.44919274       1.27088672      -0.65013889       0.61048665 
+O       7.76493953       1.47466940       3.34842600      -0.29807766       1.35603211      -1.04223524 
+O       2.66618723       6.60404338       3.27138199      -0.50608013       0.00812118       0.89897790 
+O       7.79567059       6.60765002       3.25526195       0.37597038      -1.34282322       0.95183006 
+O       2.49216987       1.71110004       8.52274024       0.57926359       1.38794342       0.84672197 
+O       7.83747544       1.90432403       8.12448146      -1.21286404       0.87220115       3.20838372 
+O       2.65515691       6.88048336       8.62183319      -0.80786726      -0.37703351      -0.99944692 
+O       7.80340551       6.65420584       8.25713167      -1.25007429       2.91257771       1.53716546 
+O       4.99994571       1.34564514       1.11938196       1.24687583       0.53556825       1.29427795 
+O      10.07577302       1.65204734       1.23111974       1.29309752       1.18610058      -1.49578531 
+O       5.24488605       6.35159767       1.88451714       0.82872239      -0.14045262      -1.55990466 
+O       0.11195693       6.63211412       1.23366920      -0.64935998       0.01766736      -0.15545625 
+O       5.00732481       1.61308270       6.45235182       0.63714921       1.17664027      -0.53591010 
+O      10.11519779       1.62119984       6.40092352       0.79532727       0.95586692      -0.99448020 
+O       4.88313811       6.90232661       6.77015470       0.16505584      -0.05087823      -0.45476256 
+O       0.11317900       6.63997788       6.55175882      -1.46973123       0.22977285      -0.93590455 
+O       5.11364586       1.38343383       3.88058031      -0.65909653       0.04982013      -1.57832852 
+O       0.07157744       1.48682641       3.66668772       0.00959154       1.49245550       1.97663603 
+O       4.73988623       6.15276759       4.25444233       0.31204104      -0.20894171       0.32620441 
+O       0.20900878       6.65867941       3.79464083      -0.36740767       0.79691333       1.36190221 
+O       5.03693547       1.50404226       9.06941627      -0.07124704       2.15802216      -0.91836824 
+O       0.02929119       1.49938082       8.87080968      -0.58750351       2.19942820       1.35560396 
+O       5.02237709       6.47341845       9.42703121      -0.12097547       1.08758876      -0.04135457 
+O       0.20898574       7.00537213       9.13603020      -1.16666274       0.86977909      -1.48568870 
+O       2.37983196       4.01753899       1.23921889       1.30808667       1.21993577      -0.13287069 
+O       7.51370662       3.99876435       1.37666429       0.71432264       0.72117364      -1.59648746 
+O       2.34623979       9.15727673       0.91952703       0.12050658       1.06633394       0.60947994 
+O       7.66775472       9.37078439       1.10819881      -3.78573683      -3.83116257       0.43652408 
+O       2.70413846       4.09851120       6.28054019      -0.87811846      -0.11124396       1.42612638 
+O       7.70405301       4.05642957       6.40585103       0.53912587       0.37642116      -1.03811622 
+O       2.88627152       9.28017971       6.11217325      -1.60929494      -1.22336066       0.27779820 
+O       7.73098504       9.19863640       6.27269243       0.90475852      -1.62282126      -0.48684816 
+O       2.79624749       3.89755139       3.79983739      -2.08260916       2.35119183      -0.68467769 
+O       7.63621949       4.06343471       3.72947268       2.97581821      -1.42028116      -0.25336179 
+O       2.70324861       9.33399005       3.49600541      -1.30957392      -2.72640440       1.53609234 
+O       7.79686048       9.09120953       3.82461457       0.73956538      -0.92167173      -0.99249236 
+O       2.47790382       4.42144751       9.01175531       1.19431704      -2.21377476       0.09140468 
+O       7.65302294       4.29904737       9.01694724      -0.29040734      -0.78845327       1.27083999 
+O       2.55384925       9.38226523       8.58249531      -1.86718590      -0.44752021       2.27200147 
+O       7.59097429       9.38722381       8.94356164      -0.82717625      -1.00553954      -0.09141885 
+O       4.87526315       3.87220238       1.07428128       1.23601250       0.73340376      -1.40362220 
+O       0.02590893       4.14598102       0.56204292      -1.65344239       0.26598827       1.50715415 
+O       4.79697883       8.94004112       0.82347250       4.42767731       3.50875900       3.58617420 
+O       9.75457581       9.41844246       0.43688268       2.75271447       0.14492806      -0.26274540 
+O       5.14615000       4.01285897       6.14849069      -0.05676342       2.01251829      -1.89261914 
+O       0.10081870       4.22864622       5.97545600       0.13793500      -0.51562080      -1.23742843 
+O       5.44068930       9.34823019       5.99421388      -1.31941827      -1.02334825       0.34322916 
+O       0.27083209       9.10838059       5.83343762      -0.62204174      -0.81513753      -0.58040121 
+O       5.23715490       3.85084445       3.58480355      -0.25801898      -0.99746066      -0.89843320 
+O       0.24063299       4.36665612       3.31614175      -0.26899912      -2.95999892       0.44586862 
+O       5.31910018       8.86783657       3.57901404      -0.60101828      -0.33478601      -1.86751856 
+O       0.02287940       9.11074632       3.08759540       2.64625221      -1.86361854       1.04632873 
+O       5.04165452       4.18752038       8.76115667      -0.31469627      -1.77948081       0.30745629 
+O       0.08652058       4.37659425       8.60731703       0.01027798      -1.47034539      -1.81500530 
+O       5.02513573       9.23070345       8.68778746       0.82634216      -0.95164929      -0.67978914 
+O      10.03179782       9.26064058       8.32471145       2.15301498      -1.66935726       0.58603179 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290121.4319 pbc="T T T"
+Zr       8.03426635       1.60644950       8.21725584       0.28993928       0.19135182       3.00848493 
+Zr       2.75521892       1.64542087       8.31428809       0.27294618       1.28485813       1.39601642 
+Zr       7.87579055       7.11055445       8.34725769       1.43053688      -1.76476565       0.33853564 
+Zr       2.88654854       6.89361765       8.37138303       2.75853437      -3.01308390      -0.97935281 
+Zr       7.90345609       1.52758086       2.89110759       0.35203556       1.07288208       0.13036223 
+Zr       2.78953883       1.76512549       2.97233295       1.06846332      -0.06576550       2.35485039 
+Zr       8.24416965       6.90810167       3.18215725      -2.22711924      -0.87640477      -0.48327665 
+Zr       3.05879600       6.58262729       3.32150705      -4.33114076       4.67859173      -1.53230273 
+Zr       7.76555915       4.30728922       0.53121020       3.44629746      -1.35963485       0.44999410 
+Zr       2.93717951       4.17260138       0.44099365      -0.93149124      -1.52188012      -0.73531050 
+Zr       7.70998035       9.25433915       0.60898791       1.77331260       0.45643689      -0.20684471 
+Zr       3.09016674       9.17025600       0.54289595      -1.21526424       2.90089075       0.95631590 
+Zr       7.77171769       4.24926509       5.52753672      -0.02247316       0.18407446       2.52956491 
+Zr       2.78046925       4.21419768       5.74816755       0.66023159      -1.53853691       2.70208230 
+Zr       7.92741172       9.45351068       5.64756089      -0.50548730      -0.04780690      -0.30025506 
+Zr       2.89255546       9.46027375       5.96012509      -2.96839242      -4.23181389      -4.05419548 
+Zr       0.39828091       1.76987239       0.64659101      -0.42630039       0.50047729      -1.99005186 
+Zr       5.38372044       1.76015656       0.62049105       0.33785405      -1.13014651      -1.50657961 
+Zr       0.51020759       6.95396229       0.65957904      -1.01074944      -1.81595413       1.74622981 
+Zr       5.42255971       6.68557823       0.92309530       1.23694839       0.89662111      -2.05681664 
+Zr       0.16941126       1.81839863       5.64237637       0.98574398       0.70196271      -1.20523605 
+Zr       5.34803621       1.83451592       5.66424517      -0.07023189      -0.59782834      -0.44560270 
+Zr       0.36810269       6.55121450       5.84138810      -1.88029806       2.02181146       1.30026433 
+Zr       5.40611787       6.84884941       6.05282585       1.62761882       0.21512969      -1.56235259 
+Zr       0.20680207       4.27539855       8.37505203      -1.52157613      -2.30703509       1.25093665 
+Zr       5.36082913       4.33319772       8.47476558       0.64411886      -1.65705926      -1.47758250 
+Zr       0.41787293       9.17335991       8.38228137      -1.35773780       1.63605097       1.52015954 
+Zr       5.45852884       9.55477428       8.36147203       1.09060351       0.55978982       0.70769134 
+Zr       0.32036522       4.26829178       3.19377593      -1.33743092      -0.46206551      -1.05411238 
+Zr       5.38936847       4.23908608       3.22289005      -0.05428200       0.68309899      -0.05345983 
+Zr       0.52215589       9.18554481       3.38522102       0.73688289      -0.71445746      -0.92230238 
+Zr       5.23359519       9.24253938       3.43838820       2.94032241       1.70485761       0.53082100 
+O       9.24379510       2.81672980       9.63461070       0.69582818      -1.20471255       1.86970291 
+O       4.10890870       2.75030380       9.79486464      -0.10606966       1.58111745      -0.22748375 
+O       9.31087867       7.93570463       9.92497939      -0.25044192      -1.10205365      -1.57850582 
+O       4.39027946       8.08715200      10.10563522      -0.42391374      -1.79948448      -2.70169739 
+O       8.91594989       2.92191409       4.48767612       1.82780714      -0.24273452       0.65563193 
+O       3.86865544       2.87353184       4.75317460       1.15772544       0.93100018      -1.65737372 
+O       9.06060423       8.16160235       4.55790464       1.74170421      -0.51144943       0.59024911 
+O       4.26326183       8.07024901       4.70911242      -3.77702337      -0.85445034       0.92044890 
+O       9.31012411       2.94566063       2.00598877       0.42708284       0.16536087       0.67604433 
+O       4.14577987       3.19257756       2.01910308      -0.26403594      -0.86632280      -0.17918262 
+O       9.33515488       8.15154413       1.99381360       0.91427605       0.77339735       0.72149781 
+O       4.47785318       8.08134643       2.03413700      -2.65923561       0.35751970       1.88770385 
+O       8.83501559       3.11185589       7.28027577       0.56992400       0.45332458      -2.37213357 
+O       3.87289469       3.31593838       7.22825607      -0.30302443      -1.89279121       1.63619620 
+O       9.28572165       8.19617509       7.11700064       0.39074747      -1.43731696       0.68770745 
+O       4.38293544       8.09833538       7.39947910      -1.55367218       0.20190756       0.24414561 
+O       1.57976571       2.73910804       9.44245309      -0.65643715       1.87304444       0.14830177 
+O       6.69709820       3.16623994       9.62850401      -1.41050147      -0.37251261      -2.49839986 
+O       1.87534904       8.17066093       9.56617894      -2.17401829      -1.75877216       1.28398842 
+O       6.65594193       8.19191617       9.63872016       0.36827323      -0.51464624      -1.81198431 
+O       1.55488771       2.91216654       4.42410810      -1.65140554       0.92899839      -2.13680005 
+O       6.53960111       3.06169145       4.12147609      -0.20469258      -0.59629012       0.97395400 
+O       1.59386039       7.91433722       4.42843996       0.05996667      -0.88060056       0.72473757 
+O       6.46946392       8.08386818       4.63994769       2.33045330       2.45835465      -1.36807487 
+O       1.73155869       3.16366005       1.64970678      -1.99782730      -1.44780575       1.56230702 
+O       6.64724221       2.86937367       1.61270899       0.85375672       0.23086000       1.62303072 
+O       1.72520874       8.21911868       1.89413457       0.90102083      -0.08020754      -1.41827733 
+O       6.97157070       7.71380904       1.84836329      -1.39388063       2.15375727      -1.28387015 
+O       1.33523526       2.98682842       6.86503690      -0.17855043      -1.40995305      -0.40094857 
+O       6.21102912       3.27005716       6.64295593       1.55659987       1.37633936       0.16279851 
+O       1.68438696       7.93798987       7.19517411      -0.63916468      -1.13202436      -2.60413358 
+O       6.88376431       8.44487024       7.01525404      -1.12359552      -1.72863053       0.81077346 
+O       8.88950283       5.24226323       9.38446844      -0.64550790       2.22667965      -0.47726098 
+O       3.87874557       5.28110715       9.48186820       0.34345592       2.23405448      -0.60459246 
+O       8.98081656       0.00439160       9.20321638       0.00930202       0.79546833      -0.98860937 
+O       4.09570220       0.38110864       9.43305888       0.02441534      -0.44533484      -1.49563180 
+O       9.02126018       5.54029019       4.39702820       3.56438522      -1.25159314      -0.83646782 
+O       4.08054263       5.53165923       4.36278943       1.82843811      -2.58926893       1.22329846 
+O       9.40276345       0.43802936       3.92387060      -2.52883050       1.50947540       0.88665365 
+O       4.07451373       0.48869919       4.29149125      -0.15131586      -0.45513594      -0.80851407 
+O       9.07669246       5.58835277       1.68275739       0.91512526       0.48898777       0.18368096 
+O       3.84835581       5.66930633       1.65797522       0.20048581      -0.23212374       0.76939734 
+O       8.79274055       0.66491834       1.17141000       1.10211594       0.89441577       1.56039797 
+O       3.86692681       0.64327145       1.56494180      -0.15989917       0.08266059       0.93979347 
+O       9.06248278       5.45262967       6.73848954       1.72946536       1.37938024       0.60407237 
+O       4.09355225       5.61723837       6.90377265      -0.86067424       0.50360857      -0.31876787 
+O       9.27320910       0.60959619       6.75579666      -1.14642624      -1.22267664       0.05323665 
+O       3.93654512       0.60556061       6.72224480       4.52219413       3.35990302       3.03329318 
+O       1.21313192       5.11184060      10.15560347      -0.04440198       2.51815063      -0.20257366 
+O       6.54448712       5.50701754      10.09332352      -1.90718381       1.87232528      -2.62334620 
+O       1.75262757       0.42012237       9.75930148      -1.87786353      -0.61760515       2.05557485 
+O       6.54139542       0.69319665       9.55808423       0.56659128      -0.92387653       1.25123554 
+O       1.47766627       5.41534278       4.74997711       0.68932665      -0.68938644      -0.08561629 
+O       6.70111744       5.76079351       4.70201071      -1.41277875      -1.74557878       0.37915361 
+O       1.61674552       0.27990779       4.71628338      -0.40307514       0.95460972       1.29956023 
+O       6.72228219       0.63700539       4.50747695       0.58554105      -1.06814393      -0.50687406 
+O       1.32881785       5.78479361       2.34461575       0.79976261       0.13933448      -0.03554860 
+O       6.52159559       5.41614157       2.12187175       0.11557026      -1.61837089       1.31656762 
+O       1.32729944       0.65459136       2.35212605      -0.75382684       0.46242540      -2.00868914 
+O       6.36654124       0.26364926       1.83288520       0.58892787      -0.89018113       0.74763154 
+O       1.72886211       5.20858258       7.45071904      -0.11116536       3.40132229      -0.73569349 
+O       6.53369001       5.69887645       7.42289754       0.87431443       1.50037709       0.73760860 
+O       1.62209831       0.20184554       7.37112758      -0.34281851       0.77479106      -1.16086571 
+O       6.62981596       0.78662595       6.97583212      -0.93374013      -1.58556335       0.55086651 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290119.62937 pbc="T T T"
+Zr       6.72684853       1.42130932       8.57150780       1.40924251       1.71357370       1.53362376 
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+Zr       6.63619541       6.56197296       8.85312021       0.98756006      -0.37184855      -0.37274216 
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+O       4.92769474       5.30365004       2.83040126       1.64457293       1.81180668      -2.48658277 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290122.21578 pbc="T T T"
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+O       5.89635697       5.32102344       4.82616842      -1.10789467      -1.86204733       1.11550084 
+O       1.05702391       0.42883347       4.77281558      -1.13724632      -1.36920519       2.86302432 
+O       6.14135820      10.11735635       4.64795026      -1.50591210       1.25334647      -0.04171556 
+O       0.62094230       5.17779754       2.19115302       0.53862841       2.15919032      -0.24973791 
+O       5.73821683       5.51191720       2.36267966      -2.24376550      -1.96816112      -1.34770602 
+O       0.93215835       0.35298705       2.45158856       0.85016833       0.28996682      -2.18903033 
+O       6.01712949       0.43364459       2.01456312      -1.09407181      -0.60038116       2.00957794 
+O       0.37084527       5.54112169       7.31991593       1.16965470      -0.39615305       2.85439630 
+O       5.61352430       5.23360302       7.40511076      -0.85635507       1.47104205      -0.15807993 
+O       0.16825500       0.59333131       7.81057860       2.37563600       2.06531938      -0.69162392 
+O       5.62683604       0.33924210       7.38645682       0.75734845      -0.18264792      -0.41035349 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290122.10325 pbc="T T T"
+Zr       0.35415265       0.09493199       0.02685991       1.52403769       1.28673117      -1.28688765 
+Zr       5.36916707       9.99729832      10.22374275       0.42498325       0.08141429      -0.57005997 
+Zr       0.40790797       5.24631790       0.02491167       0.48987537      -0.83584329      -1.09432514 
+Zr       5.52904014       5.08869274      10.14850011       0.42390577       1.89508898       1.17472989 
+Zr       0.29029317       0.24849406       5.15041071      -2.28041697       0.84820996       2.70241098 
+Zr       5.30812600       0.42653063       4.82974578       1.14557533      -2.03686438       2.47828122 
+Zr       0.15330509       5.08806426       5.16705090       2.78917813       0.14316576       1.77129414 
+Zr       5.45443614       4.89484344       5.10576982       1.00227372       2.62125082       1.05019193 
+Zr       0.36398051       2.85085782       2.48587951      -2.42447364      -1.06884994       0.29175254 
+Zr       5.36708771       2.64354570       2.12445912       1.10975871       2.65935814       1.54486784 
+Zr       0.58459613       8.08900380       2.84714358      -3.51283710      -3.04865299      -1.01084062 
+Zr       5.39480920       7.91705422       2.49332419       0.54570460      -4.42294610      -0.54483052 
+Zr       0.54982243       2.44225790       7.74101699      -0.04464606       0.93546449       0.68436474 
+Zr       5.38955239       2.18819728       7.83517856       1.30505510       3.37642634      -2.35893637 
+Zr       0.32252835       7.73721233       7.86352042       0.41031747      -2.62995043       0.67044909 
+Zr       5.59805299       7.56424701       7.63822723       0.40833507      -0.32015309       0.07962976 
+Zr       2.82514582       0.35532514       2.56784132      -2.03659199      -0.63431507      -3.77713867 
+Zr       7.85955929       0.24781063       2.48030404       2.67343722      -0.46316399       0.68432127 
+Zr       2.97440922       5.20137772       2.49995751       0.43615647      -0.00854913       1.31852017 
+Zr       8.11381962       5.37166784       2.55034340      -0.77410884       0.59752591      -0.50213141 
+Zr       3.03799932       9.93079521       7.56248193      -1.57743712       2.95930093       0.07967187 
+Zr       8.06139893       9.95079284       7.81414348       0.10800121       2.66082186      -0.06198253 
+Zr       2.98117364       5.11394158       7.47956252      -1.72355982       1.06322169       1.39939567 
+Zr       8.05144407       5.01775482       7.83695169      -1.86970098      -1.44113231      -0.71649390 
+Zr       2.95950513       2.57840956      10.24402278      -1.10400089       0.25418142      -2.39196588 
+Zr       8.00972305       2.54030472      10.32419313       0.61209183       1.58260392      -1.08163131 
+Zr       3.05200686       7.53487415      10.19919164      -0.75685359      -1.41903168      -1.68745048 
+Zr       8.11430723       7.69524953       0.11376946      -1.54152705      -1.43291356      -0.40893531 
+Zr       2.86709243       2.60350772       5.03345087      -1.37783130       0.93987576       1.51590770 
+Zr       7.74655660       2.57991454       5.04522109       2.22674802       0.15749525       2.07043423 
+Zr       3.02390960       7.64529580       5.00712884      -1.21062223      -0.52284136       2.01171572 
+Zr       7.92701184       7.87453639       5.04762114       0.17072382      -0.11599222       1.31060356 
+O       1.62592475       1.48072844       0.94664899       0.04680254      -0.62684791       0.69508705 
+O       6.45484263       1.47553731       0.89365449       2.31827466      -1.11275545      -0.55032102 
+O       2.14851930       6.16219937       0.88801584      -1.95944429       0.58923643      -0.83586926 
+O       6.78306744       6.49306791       1.08697493       1.49436803       0.21280138      -0.35852307 
+O       1.95824006       1.03389118       6.19902045      -2.78719384       0.43978806      -1.32443686 
+O       6.55212096       1.38569681       6.09674386       1.05549435      -0.36008907       0.45293615 
+O       1.65282302       6.50790571       6.11387298      -0.34230906      -2.15848736      -1.11863186 
+O       6.56419009       6.50012239       6.19301860       1.51672934      -0.97276265      -1.63734523 
+O       1.58133372       1.73122745       3.55904837       0.06683302      -2.21145488       1.66961506 
+O       6.68805981       1.54663036       3.43075811      -2.05932292       1.54240516       0.16360292 
+O       1.74522432       6.61963890       3.38472544       1.00145376       1.08866316       0.95811569 
+O       7.01219501       6.96939476       3.64338386      -1.66373498      -1.16987633      -2.25878061 
+O       1.90370033       1.37961447       8.83599818      -1.05487695      -0.87769639      -0.90277407 
+O       6.77163176       1.18932035       8.81349727       0.71662028      -1.74133414      -0.08755545 
+O       1.63333043       6.42833896       8.75178184      -1.04080704      -0.60456599       0.25702104 
+O       6.67859242       6.32493326       8.79969381      -0.13672136      -1.87100349       0.17132797 
+O       4.19435992       1.34499145       1.23245595      -1.99917148      -0.91694898       0.22238034 
+O       9.22280323       1.59235072       1.47133243      -1.12616148      -0.74542897       0.28442173 
+O       4.55045456       6.58841528       1.21760068      -1.14989158      -0.75972901       0.99323268 
+O       9.44466785       6.60825117       1.49922028       1.26673017       0.72715459      -0.08031732 
+O       4.16683411       1.36878966       6.35504269       0.69316453       0.57769641       0.81642586 
+O       9.44730311       1.17670201       6.81067488      -0.78237649      -0.82251115      -0.43018364 
+O       4.17424132       6.51135008       6.71050347      -1.25677847       0.03340743      -1.96786511 
+O       9.31663861       6.04646921       6.87510298       1.77114752       2.52927683      -1.14535972 
+O       4.00664540       1.43682676       3.74122494       2.06559068       0.55806024      -0.06531289 
+O       9.04454684       1.16563456       4.16692163      -0.10560890       2.30371679      -0.59130892 
+O       4.38521830       6.55384379       4.11697543       0.70177813      -0.87194620      -1.34772244 
+O       9.39521029       6.45536723       4.07108374      -0.87356628       1.93494432       0.71773655 
+O       4.26787072       1.18792930       9.10019529      -0.64675677      -0.61770418       1.22323558 
+O       9.23829707       1.36403258       9.24402035       1.32605792      -0.71799033       0.82178314 
+O       4.18021728       6.18814984       8.99595518       0.11923115       0.06993973       1.41360989 
+O       8.98160989       6.22119758       9.37010458       1.69162257       1.24691788       0.26412361 
+O       1.51296558       3.94264515       1.55613781       2.22857459       2.24789905      -2.19458004 
+O       6.67172473       4.12234415       1.47263180      -0.84638363      -1.84450822      -0.22281740 
+O       1.58923379       9.16490240       1.62625309      -0.14805800       0.68148266      -1.23184196 
+O       6.72585750       9.09633683       1.55308600      -1.01776898       0.32701107      -1.25308037 
+O       1.54744174       3.59488482       6.26792794      -1.77878512       0.48750358       3.24179567 
+O       6.51716265       3.79678927       6.52136345      -0.38479442       0.02181097       1.24660730 
+O       1.76611924       8.61982674       6.96723498       2.24104794       2.04076764      -2.00087344 
+O       6.87724790       8.93477332       6.64800642      -0.44409911      -0.39794764      -0.23389350 
+O       2.00577252       4.20841877       4.08191874      -0.52161011       0.69249100      -1.75315290 
+O       7.08819789       4.10468248       4.11340085      -1.22653356       2.06688486      -1.62455746 
+O       1.51044499       9.26521252       4.27766197       3.44303403      -2.36425278      -1.19076442 
+O       6.97135023       9.49096740       4.22993628      -2.23479658      -0.55657173      -0.63870271 
+O       1.59532243       3.71235736       9.18942709      -0.98532200       1.75204904       0.84484459 
+O       6.51614314       3.56671677       9.22889154       0.50298073       0.50930229       0.25190098 
+O       1.61129017       9.00305728       9.40323444       0.60530527      -0.70632701       0.55278803 
+O       6.66404117       8.66282634       9.18439720       0.33485978       1.93419874       1.61168221 
+O       4.05108334       4.10560789       0.95557708       0.41420052      -1.97964940      -0.98180894 
+O       9.07485506       4.12663497       1.01225016       0.34621748      -0.71166522       0.58738514 
+O       3.96391031       8.84015303       0.92585472       2.48604761       3.25610884      -1.40066634 
+O       9.12270077       9.21713469       0.93092100      -0.41454096       0.33195023       3.16006444 
+O       3.84853701       4.05303609       5.98796642       1.82469246       0.23729592      -0.41629022 
+O       9.06000407       3.78409635       6.11115046      -0.03864820      -0.55832884       0.80028476 
+O       4.26451043       9.11858781       5.86523231      -0.71974871      -1.01055779       0.00135046 
+O       9.45061041       8.72111966       6.35208294      -0.62827701       1.07228875      -1.13656978 
+O       4.58513848       4.02046426       3.48391089      -0.71624434      -0.32478325       0.03380638 
+O       9.48884064       4.11030863       3.60593827      -0.37609306      -1.36356517      -1.17265676 
+O       3.84114213       8.90708151       3.14427580       0.19118037       0.90179629       3.53987827 
+O       9.13237453       9.09885071       3.56924806       1.08553654      -1.25155764       0.24342317 
+O       3.99709774       3.64468204       8.49194800       0.80863009      -0.24464782       0.95916161 
+O       9.21509448       3.79670035       8.89649887       0.48049218      -0.63907676      -0.70430378 
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+O       9.25216723       9.00740546       9.06766800       0.38995827      -1.88910986      -1.86433039 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290122.15969 pbc="T T T"
+Zr       8.29446568       1.76636789       8.27409618      -0.07580015      -0.40620670      -1.09983109 
+Zr       3.24267488       1.76048120       8.34255864      -0.52476092       0.20222250       0.42897862 
+Zr       8.38935089       6.76020511       8.34922360      -3.16559884       0.89386116      -1.09567459 
+Zr       3.04004855       6.81160326       8.20701215      -0.64488063       0.47928133       2.45050991 
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+Zr       8.26032097       6.94797253       2.92411696      -0.17126183       0.95232420       1.04011329 
+Zr       2.83276327       7.06845975       2.95423409       2.00675274       2.75794255       0.53655742 
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+Zr       3.28221572       4.12943832       0.63913044      -1.80896848       0.85254440      -1.91916560 
+Zr       8.04627055       9.28497168       0.37754969       0.22003172       0.58453610      -0.45305882 
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+Zr       8.44758378       4.38972163       5.64186252      -3.38894503      -0.20285418       3.31609590 
+Zr       3.19855348       4.47903821       5.43806708       1.22686909      -0.76452349       1.17892010 
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+Zr       0.65249013       1.70166276       0.46009614       0.69162339       3.85843914      -0.30733908 
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+Zr       0.40253106       7.02751646       0.51447077       3.07607551      -0.59187039      -0.20031585 
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+Zr       5.92244748       1.81524299       5.80188503       0.21794250      -1.50990095      -1.18466609 
+Zr       0.35139796       6.84498641       5.53435013       0.79402681       2.06177420       2.02137887 
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+Zr       0.76756390       4.49154558       8.38131078       1.11516624      -0.37984227       1.75836134 
+Zr       5.60601408       4.24382234       8.24631859       1.96981739       1.13036118       0.72003272 
+Zr       0.68358175       9.24938478       8.34381756      -1.20728310       2.14619307      -1.39824997 
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+O       9.25233795       3.42244172       2.44907847      -0.13762520       0.38371490      -1.07756587 
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+O       5.03418948       2.32951232       7.54420228      -0.46639902       2.06664710       0.61658503 
+O       9.35575873       8.18105515       7.20440069       1.65816851      -0.37141896      -0.40124383 
+O       4.33557907       7.75716567       7.17083177       1.18033311       1.19202622      -1.02044143 
+O       1.86463672       3.20167305       9.43584155       1.96759772      -1.90876211      -0.58161940 
+O       6.95845327       2.94729672       9.43541353       1.62139482      -0.83009602       0.07098440 
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+O       7.01975961       7.94524928       9.43467628      -0.34567116       0.88108779       1.27179440 
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+O       6.86869440       3.02090396       4.14392260       0.51096650      -2.08128134       0.91553266 
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+O       6.75795731       7.91271010       4.04223727      -1.79604930      -1.02840192       1.00661155 
+O       1.71130132       3.40178890       1.51123943      -1.60561725      -1.17732717       1.56652042 
+O       6.66981255       3.17257676       1.62461534       1.70979100      -0.18557207      -0.61822744 
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+O       2.35142881       3.16026057       6.92560292      -0.53362274      -0.15446456      -0.92197347 
+O       7.34615724       2.89666490       6.64084556      -0.58585079       0.51889564       0.94987761 
+O       1.68600235       8.21672346       6.86733862       0.27821780      -1.43523984      -0.36776944 
+O       6.88799863       7.96622299       6.86719631      -0.99919792       1.37503867      -0.89021132 
+O       9.66992026       5.78418479       9.42453934       0.19832112      -1.09798041       1.41328180 
+O       4.32528322       5.45321129       9.04619821       0.71823275      -0.45073040       0.91437835 
+O       9.49540982       0.57258603       9.53319015      -0.89370050       0.44307554      -1.05619380 
+O       4.33273300       0.57147913       9.72501561       0.52883499      -0.24746179      -2.23449814 
+O       9.37414718       5.54764299       4.30300010       2.78228903      -0.16065812      -1.72826370 
+O       4.49081946       5.71895825       3.91937575      -1.25643460      -1.07071133       1.00474565 
+O       9.33680981       0.29104306       4.17787028      -1.68116391       0.68846826      -0.45391982 
+O       4.11671814       0.16617947       4.34127545       1.68679662       1.83157512      -1.18190099 
+O       9.40426592       5.69542765       1.55200485       0.36944077       0.32995778       0.39020652 
+O       4.57001050       5.35790544       1.48240570       0.31609816       0.68056010       0.46596457 
+O       9.55493040       0.92621814       1.67161795      -1.44689831      -1.58026611       1.84345565 
+O       4.46892571       0.39712405       1.73393007       0.40699620       0.88570881       0.20837955 
+O       9.67902528       5.52645618       7.02361111      -0.26064692       1.91653192      -3.57482402 
+O       4.88973584       5.21667921       6.60733515      -2.26240616      -1.29881513      -1.66684623 
+O       9.19787072       0.58903289       6.63208574       2.30912716       2.35239596       1.94736568 
+O       4.11918123       0.11852379       7.02652167       0.92612152      -0.00461436      -0.21054800 
+O       1.96063116       5.78619621       9.78473173      -0.78790814      -0.59436975       0.02549318 
+O       6.98515991       5.43405260       9.92538980      -0.23612701       0.11769430       0.54383217 
+O       1.82484233       0.46508670      10.01845776      -0.14867024       0.52486355      -2.98670301 
+O       6.71595665       0.39629627       9.63451580       2.25686722      -0.88410483       0.21756888 
+O       2.04799881       5.69164683       4.28482872      -1.52021577       0.03030293       2.53557887 
+O       6.82861552       5.36819666       4.71490681       0.73603802       0.42284018       0.40171076 
+O       1.56606469       0.48915324       4.69255726       1.14583404       1.82445083       0.56868345 
+O       6.78679561       0.16071854       4.65330503      -1.42895970       1.92520291      -0.11298891 
+O       1.66276264       5.87737822       1.90059310       0.59575939       0.34195847      -1.14918088 
+O       7.06624308       5.59305988       2.12169966      -1.65553414      -0.43632369      -0.91589353 
+O       1.85635633       0.72463214       2.12095387       0.31869230       0.73749749      -1.28061389 
+O       7.12198959       0.47066515       1.95256260      -0.34975417       0.71485037      -0.48227283 
+O       1.98929209       5.56930155       6.93139647       0.56856599       0.52407686      -0.51652848 
+O       7.18817062       5.56219335       7.37937370      -0.48590716      -2.30245831      -0.46381802 
+O       1.81121648       0.61299120       7.32647710      -1.33207883       1.02504889       0.04994605 
+O       6.85431438       0.41992258       7.26478460       0.09965840       0.24175266      -0.18615677 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290121.42707 pbc="T T T"
+Zr       8.26994811       1.75705111       8.24231811      -1.22236276       0.11447102      -0.56719820 
+Zr       3.26407667       1.77606784       8.34920398      -0.23445833       0.72706783      -0.33660578 
+Zr       8.36048988       6.70927098       8.34957744      -3.30498823       0.41019334      -1.13121134 
+Zr       3.05194574       6.82077976       8.28774943      -1.78570087      -0.35091957       1.91598441 
+Zr       8.26798191       1.82056537       3.21426467      -0.17198637      -0.63576716      -0.08252494 
+Zr       3.14901933       1.63528706       3.37670070       0.11327369       0.67800041       0.29544602 
+Zr       8.25440371       6.88374200       2.89680736      -1.48666334      -0.35268433       0.90328698 
+Zr       2.84771821       7.12025760       2.97815601       1.43041404       1.58968638       0.96616066 
+Zr       8.21207546       4.05610603       0.52565097      -1.57543864       3.91024315       1.15616697 
+Zr       3.22609537       4.16010442       0.65479028      -0.39159018       0.53324009      -2.60076215 
+Zr       8.09293772       9.30075863       0.37349609      -1.04465631       0.31350254       0.14759352 
+Zr       3.13020942       9.51637234       0.48468108       1.70783049      -3.21634018       2.90216495 
+Zr       8.44193706       4.42691816       5.62950535      -3.33432675       0.35917305       2.44345569 
+Zr       3.21118484       4.50946903       5.42594571       1.71230362      -1.56180627       2.62901841 
+Zr       8.11212894       9.33933241       5.91277064      -0.78216204      -0.60589757      -1.62720446 
+Zr       3.04141695       9.32531932       5.59968743      -3.45156931      -1.05701299       2.75671761 
+Zr       0.58763505       1.73024162       0.44199327       0.06515394       1.92834500       1.73081068 
+Zr       5.91743762       1.64290274       0.49900631      -2.54559564      -0.41151491       0.20547005 
+Zr       0.42785251       7.03111991       0.52915994       2.16971342      -1.09969756      -0.27057469 
+Zr       5.66675390       6.70525482       0.68901944       2.39538214       2.44019839      -2.87559270 
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+Zr       5.90193698       1.82643919       5.82637420      -0.48719630      -0.32655335      -1.59949474 
+Zr       0.35665871       6.93091874       5.48913802       2.40322169       0.86017200       3.00898432 
+Zr       5.68285232       6.85310932       5.43631808      -0.58364839      -0.44687577       1.73095292 
+Zr       0.70141980       4.47238023       8.38042767       1.45194444       1.78122071       1.10910254 
+Zr       5.58531279       4.26008369       8.27285914       4.64155238      -0.46373712      -0.72108964 
+Zr       0.63671486       9.26937244       8.34888012       1.41236314       0.74516040      -1.32676071 
+Zr       5.45525220       9.29186318       8.20856245       1.37952115      -1.31577859       1.06637875 
+Zr       0.77933748       4.58194697       3.02463965      -2.14001032      -2.85010742      -0.46206894 
+Zr       5.74312076       4.38295110       3.14421241       0.26359369      -0.80830468      -0.97308447 
+Zr       0.59576766       9.75169325       3.14286801      -0.98516178      -2.32246958      -2.04020785 
+Zr       5.59251807       9.27479210       3.05718448       0.42632821       1.39555537       0.51916467 
+O       9.67511200       3.30479047       9.93617695      -1.14530581      -1.31935379      -0.65499936 
+O       4.43392206       3.02152988       9.84363582      -0.39778352      -0.29933404       1.00373565 
+O       9.57100502       8.32496909       9.64586616      -1.34110769      -0.28330509       1.37694617 
+O       4.35829022       8.02801391      10.02099714       0.43669975       0.26150699      -2.45567211 
+O       9.29032679       2.83567515       4.84534575       1.81537374      -0.86808955      -0.56942090 
+O       4.16514604       2.75237353       4.99901879       1.60482633      -0.11846845      -0.30114966 
+O       9.02503849       7.78112774       4.72280776      -0.03172047       2.15665083      -0.14422051 
+O       4.05961109       8.08857337       4.46855504       1.59187066      -1.98859045       0.41240035 
+O       9.17182273       3.47048536       2.45158206       0.32570852      -1.10963570      -0.83697032 
+O       4.11243650       3.04307486       2.37508941       0.82809095       1.23210079      -1.08120437 
+O       9.11047576       8.34231652       1.91011495       2.40643721      -0.64240865      -0.14891133 
+O       4.43321009       8.01595603       2.02708525      -1.89326250      -0.99021617       0.31923955 
+O       9.71140850       3.21373069       7.30490028      -0.00999611      -2.31593452       0.33192375 
+O       5.11862350       2.39067076       7.58372194      -2.10939862       0.18733050       0.48320897 
+O       9.51615200       8.13895004       7.19156474      -0.09147195       0.09243007      -0.52938109 
+O       4.28589573       7.73440912       7.11274159       2.24723776       1.18730701      -0.94771675 
+O       1.77880447       3.15597605       9.33797858       2.92276960      -2.78621744      -0.05394858 
+O       6.92740441       2.87696176       9.44426187       2.07091131      -0.34729866      -0.10883508 
+O       1.87526438       8.12899355       9.57106787       0.17999901       0.27059299      -1.94769824 
+O       7.00198534       7.90222588       9.39899188      -0.03636883       1.65350745       1.21564994 
+O       1.92414296       3.17685423       4.24886672      -1.91266420       0.14950149      -0.39734394 
+O       6.82799684       2.99381389       4.19274391      -0.17123928      -1.85004985       0.29203343 
+O       1.49665514       8.32512166       4.28547926       0.49166379      -2.84085240      -0.82842403 
+O       6.72304262       7.82844811       4.01225629      -1.07121194      -0.20838162       1.43677278 
+O       1.66533947       3.34747941       1.46495304      -1.68285973      -0.72517121       1.62882565 
+O       6.72083896       3.17918909       1.58732645       0.24286013      -1.80261013      -0.16579575 
+O       1.64550643       8.41971086       1.65765703       0.28172424      -0.95098717       1.13617481 
+O       6.72730424       8.12516903       1.75491318       0.69839230      -0.84632526      -3.20429126 
+O       2.42470864       3.20252902       6.82061234      -1.49474780      -1.46247219       0.49514690 
+O       7.33697978       2.99764959       6.63429620      -0.45685991      -0.96582607       1.18364544 
+O       1.75650405       8.17744906       6.88278962      -0.18422700      -0.31857008       0.49445348 
+O       6.94820310       7.95092931       6.85540279      -1.33074724       1.16040732      -0.97136949 
+O       9.60948168       5.77524832       9.54866814       0.19389778      -0.93999342      -0.70374553 
+O       4.36664668       5.37633783       9.02491885      -2.40827970       2.59055382       2.21419940 
+O       9.49724097       0.63275156       9.56364933      -1.06343585       0.25642290      -1.82217817 
+O       4.34599574       0.55920411       9.77816775       0.46017956      -0.10413949      -3.79446837 
+O       9.41580932       5.62788927       4.19650528       2.44056634      -1.50665500      -0.89618783 
+O       4.46027790       5.68896070       3.86829246      -1.22661039       0.27275688       1.39874326 
+O       9.30086760       0.33671607       4.11944112      -3.08436905       0.58676436       1.55625442 
+O       4.13205266       0.22599330       4.42851014       1.92857608       3.06258297      -2.86605814 
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+O       4.59096265       5.38937880       1.48199992      -1.91698955      -1.18597909       0.36617770 
+O       9.51364582       0.74485167       1.75260666       0.10503343       0.63504858      -0.83809302 
+O       4.44590864       0.43460569       1.69343983       0.74582826       0.71106814       1.92576356 
+O       9.65444576       5.55838152       6.85150870      -0.09467589       1.31675920      -1.45630049 
+O       4.90881280       5.10009235       6.51661175      -2.03650538      -0.26548158      -1.64022583 
+O       9.21686473       0.66051632       6.64949426       2.24713822       1.65351949       1.79435834 
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+O       1.81959949       0.46984767      10.01866000      -0.65861356       1.00682294      -3.53257788 
+O       6.81207706       0.39095166       9.56299197       1.31904279      -0.71631863       1.22996796 
+O       2.08826790       5.71652338       4.44289789      -3.37001425       1.84403162      -1.19698054 
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+O       1.53382054       0.50029873       4.67293066       1.83009962       2.25230238       1.33188719 
+O       6.65113014       0.14735564       4.72192015      -0.01532292       1.23351424      -0.02801445 
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+O       7.00813759       5.52237626       1.95250988      -0.51631527       0.70202499       1.07526244 
+O       1.79618696       0.68993368       2.06448870       2.00115275       1.87082525      -0.46784934 
+O       7.19596479       0.39440491       1.90441130      -1.84196130       1.09070067      -0.16246161 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290121.51019 pbc="T T T"
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+Zr       9.14697953       0.90952736       9.33143222       0.67552332       1.32903906      -1.08586682 
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+Zr       1.34612498       3.47556485       9.08806072       2.61231727       2.17088607       2.35260771 
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+Zr       6.92426583       8.73626412       4.20861757      -2.42411716      -0.92923330       0.07273601 
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+O       5.63796172       7.15062903       2.38816221      -1.34986526      -0.18022845      -0.76895193 
+O       0.53131910       7.13758800       2.54378761      -1.71476134       0.21709163       0.65339444 
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+O       0.42067051       2.22869821       7.86212354      -2.02771902       1.05136439      -1.08522365 
+O       5.36844148       7.18380761       7.59816290       0.91345558      -2.94824885       0.27375920 
+O       0.63744333       7.39159785       8.03716289      -3.16249583       0.34766534      -3.29869856 
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+O       3.37093008       2.10914896       0.64221983      -2.88476554      -2.14642547      -0.70612046 
+O       7.88044441       7.25254165       0.43870859       1.05562044       0.14307014       0.41166574 
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+O       7.91218218       2.03831819       5.86618724      -0.76563788       1.94318213      -0.22857920 
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+O       8.14865580       7.34449096       5.62676770      -0.35346369      -0.86351816       0.65547548 
+O       2.91469379       7.46763306       5.67630201      -0.52063978       0.02008627       0.28857710 
+O       8.01424072       2.13501508       3.17337221       0.60726392       0.75349815      -0.94741137 
+O       3.01120291       2.12357460       3.07701491      -1.57362291       2.45490337      -0.80695621 
+O       7.87654473       7.34638258       3.24661439       3.12896719      -3.43756849      -2.68612632 
+O       3.29148083       7.58362975       3.13398767      -1.10256146      -1.59743825       1.02704806 
+O       8.09022219       2.39881175       8.38051798       1.99744540      -3.05263327      -1.65035119 
+O       2.93861772       2.14205128       8.24284662       0.07946539       0.80680942       0.72375950 
+O       7.93509445       7.35470965       8.00211854       1.17060306      -0.72828273       1.70791850 
+O       2.88182009       7.06197834       8.34820144      -0.88720219       3.28235732      -2.19256315 
+O       5.60257201       4.80533394       0.39273898       0.22784869       0.74636540       1.00953508 
+O       0.66053362       4.69312972       0.31234061      -2.12675874      -2.05026523       0.57142417 
+O       5.49276027       9.82398380       0.45272367       0.31852643       0.96511312       0.33644398 
+O       0.61270130       9.45390660       0.62030093       1.28232594       0.86040958      -2.11333811 
+O       5.31360049       4.41171286       5.47743896      -0.59705230       2.06281413       2.43866821 
+O       0.23099055       4.72570273       5.50877306       2.11230699       1.85321097      -0.00102463 
+O       5.77287968       9.37822278       5.86569469      -0.72299915       0.67928829      -0.19188754 
+O       0.52542040       9.84411399       5.65383051      -0.05706235      -0.23189654       0.18813558 
+O       5.54538467       4.68702397       3.08480238       1.80452383      -1.10514750      -0.35623830 
+O       0.63744714       4.54354336       2.92884201      -1.33628225       0.33814441       0.79642907 
+O       5.28307100       9.42699055       3.17569904      -1.38377945       2.31400905      -0.07307438 
+O       0.12760229       9.62380518       2.89575885      -0.47007468       0.47449003       2.21612365 
+O       5.07616916       4.48785404       8.26638095       0.44136267       0.78681636      -1.87784252 
+O       0.04301866       4.71947433       8.18927234      -1.61221632       0.68992410      -1.13080554 
+O       5.57658900       9.48330137       8.26358675      -0.29903410       3.09414067       0.70590702 
+O       0.50197963      10.09684772       8.37803822       0.11404557      -1.88858470       0.01293881 
+O       8.05284380       4.85711339      10.29360890      -0.05503940      -0.65770841       1.29511495 
+O       3.05501148       4.42457161      10.20950056       0.75130944       0.94377285       0.60461164 
+O       8.28034757       9.81535996       0.27645040      -2.26074356       0.77691836      -1.91048842 
+O       2.90121740       9.95666682       0.00804885       0.86255465      -1.67965711      -0.17081490 
+O       7.98062471       4.55523866       5.15706909      -1.51848460       1.94598373      -0.43203077 
+O       2.76772749       5.15070883       5.06862309      -0.46043917      -2.10422337      -0.05097701 
+O       8.11076486       9.97907951       5.40070780      -0.75472339      -2.70416630       0.19107970 
+O       3.08095726       9.99696161       5.39289533      -0.61054922      -1.20072712      -0.42290591 
+O       8.27884454       4.70366622       2.73039084      -0.09277406      -0.04022360      -1.67910720 
+O       3.11577267       4.85409587       2.55966191       0.52882465      -0.59197732       0.47702838 
+O       7.79880086       9.76752851       2.63757304       0.73231882       0.71548637       0.32629342 
+O       2.66326343       9.77203693       2.68846687       1.71353072       2.16791688      -1.49706862 
+O       7.58948359       4.66738480       7.70199726       0.17883014       1.18046905      -1.25038513 
+O       2.40037863       4.70034169       7.76592794       1.67631019      -1.06151450      -1.24936777 
+O       8.15624171       9.95034070       7.87133822      -0.03617585      -0.66927052       0.33214791 
+O       3.00390371       9.89162392       7.82378928      -0.23563016      -1.12100773       1.11490322 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290121.5686 pbc="T T T"
+Zr       2.47729710       0.51706419       9.61701700      -3.66190849      -1.11835819       0.22785851 
+Zr       7.52608258       0.46029290       9.84574417      -0.37774307       1.37082318      -0.42091603 
+Zr       2.43211861       5.51248719       9.71677395      -1.56130860       1.27666222       0.87095038 
+Zr       7.23369104       5.71031897       9.79263310       1.32144842       0.35695634       0.63048792 
+Zr       2.34921076       0.51325263       4.44146365       1.21313466      -1.27294734       1.12067549 
+Zr       7.31317172       0.45819468       4.68533274      -0.69324730       0.68520973      -0.36940611 
+Zr       2.15269974       5.52758698       4.76207242      -0.94278900      -1.21677488      -1.52280615 
+Zr       7.31185896       5.48310007       4.80781279       0.14314360      -0.59077650      -2.11752036 
+Zr       2.27485571       3.23366265       2.10537091       0.63681348      -1.68429848      -0.89779501 
+Zr       7.44238487       3.05698576       2.21941117       0.76128208       0.97648712      -1.34055745 
+Zr       2.33263280       8.15762666       1.79847016      -1.00339900      -1.16718416       1.28198143 
+Zr       7.45982652       8.10936333       2.19771964       0.43441541      -0.36887051      -0.27845979 
+Zr       2.39335069       3.08916648       7.15212206      -2.72462611       3.25565235       1.88778035 
+Zr       7.14857098       3.03543990       7.28667688       0.64250714      -1.67233351      -0.83817964 
+Zr       2.03652303       7.88406013       7.19077065       0.83746227       1.51164793       1.24166150 
+Zr       7.18548003       8.22172798       7.06258532       2.19939561      -1.82086261       0.63630429 
+Zr       4.70057094       0.28633169       1.94834869       1.90795153       3.79884651       1.68443346 
+Zr      10.00052085       0.54764287       2.03492108      -0.13596820      -0.43382106      -0.39227775 
+Zr       4.84823639       5.70383873       1.95477790       1.59933931       1.33942582       1.47519858 
+Zr      10.04025371       5.51838330       1.87746234      -1.35063823       0.24325384       1.22012314 
+Zr       4.59841453       0.34181613       7.23943912       3.06308772      -1.20766017      -4.15611007 
+Zr      10.15131848       0.63603620       6.98967804      -0.98049141      -0.72934221       3.63578253 
+Zr       4.66855844       5.48935203       7.27920288       0.84464500       2.54310713      -0.28692315 
+Zr       9.55771679       5.57230230       7.36766947       1.14794445      -1.01058113      -2.00229637 
+Zr       5.00597347       3.09099550      10.11971146       0.75823727      -0.68303421       0.25786133 
+Zr       9.64417748       3.08764556       9.62823291       2.17191268      -1.85015850       1.43467558 
+Zr       5.05734711       8.22878441       9.66966051      -0.67142769       0.04039036       1.58299070 
+Zr       9.95794775       8.14181666       9.91358985      -0.58928675       1.27098515      -1.82615508 
+Zr       4.92447877       3.06541180       4.51368372      -2.82417302      -0.25632657       1.13012138 
+Zr       9.76540741       2.91989165       4.56076215       2.17770693       4.09860205      -0.57335604 
+Zr       4.68320582       8.01434143       4.68912083       0.72359941      -0.07800519      -0.70530371 
+Zr      10.11864993       8.11426276       4.64630696      -2.92730930      -0.65600305      -1.36197758 
+O       3.34981104       1.82419512       0.44452577       2.89927707       1.34334174      -0.25410375 
+O       8.52343428       1.85052546       0.57583220      -0.04653643      -0.96280787      -1.13708174 
+O       3.56438914       6.90095226       0.30730301      -0.83357913       0.19420731       1.27532537 
+O       8.39837974       6.91830953       0.53793431       1.03030224       0.26578914      -0.08416857 
+O       3.81961024       1.43005256       5.36387236       0.31410154       1.32345982       2.75316798 
+O       8.83915266       1.63844315       5.56469885      -1.21089629      -2.44310033       2.41685684 
+O       3.29904145       6.90517473       5.74610548       0.41458833      -1.76870293      -0.50544901 
+O       8.57544555       6.71926978       5.59054459       1.16296556       0.97594809       1.11211671 
+O       3.85278023       1.80910154       3.11021401      -1.34097395       0.59847857      -2.50050564 
+O       8.84678323       1.79032341       3.07610058      -2.01055363       1.55034449       0.08094377 
+O       3.80793636       7.00896797       3.07294692       0.18748169      -0.19799044      -0.66448204 
+O       8.95465609       7.03964808       2.97576109      -0.26087926       0.73383457       0.35451373 
+O       3.28060725       1.49861451       7.92016851       0.03073078       0.00325787       2.19385151 
+O       8.71342031       1.92611458       8.09705256      -0.10895669      -0.83557251       0.43208847 
+O       3.32812289       6.69825436       8.26797923       2.00615769      -0.80990441      -1.61856093 
+O       8.15870563       6.76945372       8.31360566       4.49954690       0.64411753      -1.92285073 
+O       6.05626996       1.96023461       1.34140406      -2.15467062       0.29774675      -1.54267090 
+O       0.98398875       1.90665991       1.14946497       0.02240239       0.92804664      -0.21835096 
+O       5.92432359       6.96370010       0.71126668       1.13359622       0.84965235       1.95155341 
+O       0.82069491       7.01569137       0.76515789       0.84769632       0.08218960       1.02738464 
+O       6.01287080       1.57522980       6.17062204       0.97874625      -0.01859669       1.63358425 
+O       1.31760084       1.99900495       6.13061069      -2.14099300      -3.19465113      -1.81522645 
+O       5.99645077       6.72924375       6.14250719      -1.32032124      -0.67398504      -0.10012634 
+O       0.83099759       6.55854041       6.21680115       0.46777776       3.95349476      -1.17035840 
+O       6.47388677       2.23416325       3.91695999       2.84912376      -2.09984134      -1.63029559 
+O       0.97400774       1.62238935       3.59435153       0.59033692       1.33544038       0.05013347 
+O       6.36503209       6.99665861       3.73991993      -0.26626797       1.44314728      -1.74634865 
+O       1.34548837       6.74976692       3.15690647       0.13653842      -0.34218295       2.55559945 
+O       6.04816367       1.75081260       8.75867469      -0.78934667       0.80500367       1.78254343 
+O       0.84625657       1.65395110       8.84487112       0.85247368      -0.58979477      -0.45573976 
+O       6.12465211       6.81213353       8.58726702      -4.12269802       1.29899875      -0.18217819 
+O       1.02555192       6.69574646       8.73020016      -2.40039543       1.04363906      -0.55463545 
+O       3.79088662       4.42923764       1.04925049      -1.09158143      -2.22022399      -1.01938823 
+O       8.78777325       4.09752974       0.94766046       1.62120621       2.46268271       0.12972699 
+O       3.74296661       9.35535214       0.72796733      -2.19160810      -1.24789789      -1.20593691 
+O       8.49351127       9.58684335       1.07768014       1.19509162      -1.65628443       0.60322325 
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+O       8.60531841       4.23658102       5.97384894       0.59296463      -0.61786273       2.58048668 
+O       3.51970934       9.15647333       5.95964946       0.28780607       1.66567482       1.61699748 
+O       8.88631046       8.97844585       6.32473537      -0.02802261       1.87897096      -0.13110282 
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+O       3.47097264       9.36077349       3.35219720       0.47604186      -0.33887581      -0.54285487 
+O       8.90912079       9.64801941       3.86891126      -1.10953039      -1.59180572      -0.38176620 
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+O       8.44653477       4.35933051       8.65650812      -1.33728514       0.07022511       0.32218343 
+O       3.52866102       9.08995391       8.57957776       0.75329409       1.82308880      -0.05013939 
+O       8.57456131       9.33978573       8.82311057       0.82584080      -0.61939302      -0.05024787 
+O       6.38157453       4.44116041       0.65448844      -2.33809689      -2.03939123      -0.50090332 
+O       1.33268196       4.51921844       0.65966990      -1.13081037      -0.99336329       0.46847717 
+O       6.07289611       9.75909041       0.51363434      -0.76527321      -2.41507882      -1.12990977 
+O       1.08292814       9.54260475       0.38981916       0.08335878      -0.93164333       1.42803269 
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+O       6.07617388       9.26863870       5.72796229       0.34900168       0.34774375      -0.50809073 
+O       1.08825446       9.38062579       5.80155737       0.56692621       0.46690391      -1.10107408 
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+O       0.96476631       9.22794530       3.12791491       1.22066703      -0.21398823      -0.92565687 
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+O       1.12898054       9.40466154       8.37348835      -0.96186002      -1.59881309      -1.93184498 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.94565 pbc="T T T"
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+Zr       8.38849547       0.64711008       9.40475735       1.65539068      -1.06583290       2.31061368 
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+O       9.49984364       7.07589707       5.45571381      -0.14846640       1.28272654      -1.65859660 
+O       4.62180607       2.10844643       2.71285937       0.97944853      -2.69698288       1.44010419 
+O       9.39367411       1.94027625       2.94922777       2.34298108      -0.67683961       0.25623030 
+O       4.02577614       6.68790209       2.62178687      -0.09191133       1.55268215      -0.61622658 
+O       9.14686515       6.84070397       2.61879643       0.32831574       0.96628790       0.78195637 
+O       4.49057695       1.96621216       8.09868032       0.18621591       0.32966922      -0.16696029 
+O       9.53621727       1.78293200       8.20625096      -0.36172179       2.79589171      -1.38280497 
+O       4.74323323       7.01560474       7.76236926      -0.41875521       1.65092274       0.24973589 
+O       9.72500471       7.22052615       8.24726778      -0.39345662      -0.90936379      -0.05053576 
+O       7.24827095       1.83342727       0.53193278       1.37045704       0.71013938       0.51392619 
+O       2.40760694       2.18660850       0.56308553      -1.52212211       0.03577843       0.82074514 
+O       6.97525800       6.94427067       0.34831105      -0.22792217       0.46022191       2.40742034 
+O       1.73270339       7.17961867       0.86319249       1.15340483       1.73150792      -0.06724928 
+O       7.25656774       1.89351051       5.90835118       0.43559454      -1.07607088      -1.03692235 
+O       1.92461155       1.94781539       5.60362120       1.24380546      -0.91632432       2.27475379 
+O       7.10879686       6.73653637       5.67652688      -2.34560827       1.68462704       3.18301023 
+O       1.80844736       7.09702790       6.05433779       1.87840116       0.63944830      -0.15450592 
+O       7.17856944       2.05201612       3.26022988      -1.73425290       0.26189176       0.51063476 
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+O       7.02966662       1.67718533       8.34470336       1.21732591       2.72332650       1.98071744 
+O       1.77818492       1.83612082       8.59120510       2.66744847      -2.14806725      -4.09360863 
+O       7.33091702       7.09053207       8.48296971       0.19332872      -1.26410964      -1.77605574 
+O       2.13113999       6.91026768       8.72769023      -0.82940174       2.57613337      -1.53471212 
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+O       9.71960921       4.41561983       0.83772060      -1.67298348       0.06489306      -0.05069182 
+O       4.22888401       9.88410114       0.80390724       2.88894572      -1.97756243       3.40211321 
+O       9.43443048       9.69314354       0.51824531       1.19139937      -0.52110392       0.32625223 
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+O       4.44963884       9.62070798       6.03529584      -0.14904195      -0.95883787      -1.10331160 
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+O       4.41710772       9.49698873       3.38036263       0.74470607       0.06483396      -0.24374960 
+O       9.60110834       9.45280654       2.96375763       0.85549761       0.16848653       1.56347881 
+O       4.76564363       4.73056855       8.62337521       1.41178403      -1.96694363      -1.15320830 
+O       9.65465376       4.48853776       8.76863507       0.29464123      -0.56122744      -1.90235752 
+O       4.55345395       9.72746759       8.75140030       1.19218546      -2.64353911      -2.37186287 
+O       9.59863104       9.58122758       8.23066452       0.56364425      -0.63825107       0.68129927 
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+O       1.94310156       4.74603370       0.18308123      -1.22565044      -1.12563050       1.40284477 
+O       7.05516220       9.61935738       0.08974885      -2.16577374      -1.96419984       2.41840269 
+O       1.86286870       9.91602269       0.31444303      -0.73936307      -1.44814538      -0.95883630 
+O       7.07539356       4.32243211       5.38834966       0.69514537       0.37021599       1.21008557 
+O       1.99328261       4.32996221       5.53010966       2.41409975       1.82851382       0.13054989 
+O       7.15476757       9.36721737       5.60925797      -2.30361374       1.69972321      -1.17623587 
+O       1.80805805       9.76365077       5.61251944       1.48678014      -1.50984352      -2.57214578 
+O       6.72253397       4.50587079       2.95050282       0.57304932       0.96358034      -2.53890606 
+O       1.69577459       4.43627033       2.94804734      -0.23625777       0.58453567      -0.01855593 
+O       7.18023260       9.82253051       2.99878106      -0.67074639      -1.89109389      -0.80300315 
+O       2.07538357       9.56868483       2.74728782      -1.44480958       0.74735503       2.64814097 
+O       7.01921667       4.20684769       7.94593171       1.61953504       1.09732569      -1.16552159 
+O       2.14008036       4.40495388       8.03188990       0.67606036      -0.38092772      -0.19782526 
+O       6.89156731       9.43132332       8.11876920       1.44178832      -0.37031832      -1.16767464 
+O       2.00692269       9.47604244       7.99266254      -0.63389867       0.44752125       0.91556236 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.70681 pbc="T T T"
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+Zr       3.36454940       1.64548699       8.24378869       0.32182800       1.30435047      -0.41503098 
+Zr       8.34774917       6.90655045       8.22471254      -0.56988724      -1.25721717       0.83127192 
+Zr       3.33309944       6.86134069       8.20918247      -0.51997141       2.10396932       1.68043351 
+Zr       8.30407851       1.83125187       3.15074881      -1.95970862       1.19330430       0.81024939 
+Zr       3.38994743       1.98332787       2.80341862       2.01210378       1.20019871       0.47901833 
+Zr       8.45155457       6.90094960       2.95660657      -1.42386249      -2.81633104       3.34452706 
+Zr       3.66814481       6.72808578       3.09514360      -1.83851005       2.45692374      -0.09910315 
+Zr       8.53481369       4.46613441       0.57067805      -0.42146929       0.19732326      -0.75568835 
+Zr       3.24771495       4.47261673       0.46222625       1.86102385      -0.50307250       0.69083514 
+Zr       8.78885938       9.39500642       0.35757738      -4.01017900       1.38024784      -0.65803641 
+Zr       3.11723929       9.57335315       0.40171782       2.10918604      -1.32085777      -1.88642550 
+Zr       8.22619116       4.39442044       5.76902587      -0.48589079       0.26297622      -0.00988120 
+Zr       3.18352198       4.39999898       5.94619004       2.33528685       0.88008358      -1.95786480 
+Zr       8.50722214       9.37938140       5.48489721      -1.68150261       2.24699803       1.46179461 
+Zr       3.42740763       9.51475653       5.40617575       0.45031458      -1.57700991       1.07778834 
+Zr       0.90765668       1.77853538       0.35846136      -0.93565783       2.47930654       1.30877028 
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+Zr       0.81326977       6.94574947       0.42441007       1.21217010      -2.22285159      -1.36686567 
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+Zr       5.71117188       1.88642798       5.62721587       1.03074656       0.97903184      -0.00997205 
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+Zr       0.75287974       4.07242618       8.14009938      -1.34965721       0.98033627       2.32495302 
+Zr       5.76538059       4.33198852       8.40701666       0.69686931       0.68600753       1.24316171 
+Zr       0.91504876       9.28523310       8.05834759      -0.12327132       1.25399784      -0.01289699 
+Zr       5.99294205       9.49079984       8.13369589       0.18618914       0.59220769       1.44070522 
+Zr       0.78931629       4.34731018       3.40643298      -1.59104088       0.25884816      -2.04865549 
+Zr       5.99596143       4.45257089       3.05537785      -0.05238201      -0.29913827       1.47866719 
+Zr       0.80699974       9.25657579       3.06677295       1.19315015       1.37957509      -2.03012364 
+Zr       5.94469614       9.41583376       2.92176802      -0.02200239       2.09146279       1.59385289 
+O       9.54955155       3.12997337       9.93373266       2.09893674      -1.99073930      -0.17403408 
+O       4.61418666       3.19785594       9.92365525       0.73242658      -0.30486828       0.01880151 
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+O       4.38220625       8.30213288       9.89244993       3.52721276      -1.33407958      -0.39764938 
+O       9.57830384       3.05168805       4.83167908       0.89897789       0.64954451      -0.71861539 
+O       4.49758146       3.45615676       4.73184686       0.16264659      -0.51139532       0.24483041 
+O       9.90012131       8.37382974       4.38210529       0.73484600      -2.79269556       0.93144074 
+O       4.98284004       8.28602702       4.55329832      -0.81749762       2.67538495      -0.20671486 
+O       9.68378146       2.70676692       2.25644937       1.56683240       1.16167020      -1.16762778 
+O       4.70344814       3.32441799       2.09116989      -1.32950452      -0.46030333      -0.11272504 
+O       9.67702137       7.78648766       1.79979257      -0.01784731       2.55837853      -0.80332239 
+O       4.43458836       8.24653691       2.04700858       0.39313805       0.73383028      -0.80573343 
+O       9.35308091       3.27351326       7.22680420       1.74778441      -0.24135566       0.68542525 
+O       4.43764415       3.26619510       7.39140737      -0.48905296      -0.87170793      -0.81491102 
+O       9.52995708       8.26744180       7.02666779       2.24436557      -1.74998883       0.64711787 
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+O       1.95122609       2.82690918       9.31049553       0.93511466       2.47279469      -1.34869043 
+O       7.21190018       3.32624943       9.65838255      -0.81351048      -1.06514993      -1.61820997 
+O       2.09688937       8.17280023       9.37916981      -0.92147890      -0.42915949      -0.19200315 
+O       7.35541164       8.19277740       9.52653877      -0.91754310       0.71371986      -1.98617119 
+O       1.93508685       2.88715893       3.98207471       0.64782830      -1.38733255       1.49145595 
+O       7.10332750       3.22013574       4.46160477       0.06115259      -1.30889272      -1.32122497 
+O       2.43419220       7.84003847       4.36909677      -1.08368059       1.16887528      -1.17740628 
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+O       2.16425882       3.07056411       1.49992704      -1.51250565       0.57582979      -1.29529554 
+O       7.14249122       3.05801018       1.83164120       1.14287294       0.77286773      -0.44015953 
+O       1.60832642       8.56416465       1.22842794       0.85617236      -0.47148356       2.65456030 
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+O       6.99541732       3.30451271       6.95593752      -1.63239168      -1.47081516       0.33679346 
+O       2.20691061       8.13936897       6.94476092      -1.51263347      -0.47258820      -2.12166452 
+O       7.26664668       8.35013932       6.72426614      -1.96863154      -1.19168306       0.54843924 
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+O       4.33163086       5.64257186       9.40008376       1.30980584      -0.01797830       0.05037429 
+O       9.70890624       0.64971872       9.01454054       0.15939219      -1.32995166       1.73177243 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.20826 pbc="T T T"
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+Zr       1.22561622       1.43519176       8.83595486      -1.80798922       0.41743571       0.79510302 
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+Zr       3.66951379       3.72001869       8.67861986      -0.17247588       2.56586595       1.30494676 
+Zr       8.58525845       8.90836803       8.67263570      -1.26085138       0.09365598       0.22220605 
+Zr       3.50013723       8.95545426       9.03850194       2.16391850      -0.41016672      -1.33573530 
+Zr       8.74280247       4.13131206       3.67780933      -3.25095911      -1.91128763       1.81564732 
+Zr       3.39154429       3.89999292       3.46095511       0.03657586      -1.71942903       2.19777314 
+Zr       8.62253281       8.84069556       3.76279821       3.27519758       2.45074207      -3.27023463 
+Zr       3.53950135       8.87251056       3.57391478       2.15737584       0.54658115       1.14882360 
+O       7.13098153       2.16921560       0.04185403       1.44816351       0.53949119      -0.65397738 
+O       2.27380875       2.52218130       0.01978523       0.91180931       1.16631508      -0.18036809 
+O       7.39284399       7.38703712      10.21443644       0.27529276      -0.24445355       0.63170544 
+O       2.07587559       7.75024201      10.32867746       2.19427731      -1.87137522       0.48741534 
+O       7.58465697       2.91372229       5.14598890      -0.53648215      -1.10125925       0.04824992 
+O       2.14269151       2.72577896       5.23340739       2.43702815      -0.20501277       1.02208769 
+O       7.67439779       7.87129111       5.05198625      -0.98363358      -2.42382686       2.56615540 
+O       2.57914417       8.02161055       5.55491286      -0.34754578       0.06187023      -2.30095836 
+O       6.99640735       2.78338392       2.50260393       0.13649873       0.31840838       0.17722668 
+O       2.10913506       2.50749960       2.59645956      -0.46397740       0.47108239      -1.40015775 
+O       7.50024529       7.66121945       2.39311928       1.02545316       0.22865875       1.47496737 
+O       2.64550817       7.30030032       2.71107744      -0.61873126       0.74333916       0.23596224 
+O       7.41216873       2.60391648       7.63862966       0.46986938      -0.41675040       2.55029484 
+O       2.66656118       2.38719681       7.68609676      -1.54454328       0.96762769       0.66991607 
+O       7.32865654       7.56466913       7.66756962      -0.68371055       0.48210685      -0.38421413 
+O       2.19174970       7.91879003       7.90848855      -1.74039538      -2.33009235      -0.30484542 
+O      10.13878678       2.79198981       9.99143512      -2.68819921       0.35007029       0.32986256 
+O       4.79485522       2.43010262       9.97197247      -0.00944261       1.02454841      -1.29310732 
+O       9.92335380       8.01693497       9.79215278       0.81800425      -3.25905411       1.60554577 
+O       4.81137808       7.48906115      10.17821463      -0.32642045       1.27112751      -0.78562821 
+O       0.04943872       3.03844830       4.59497033      -1.38389349       0.30586714       0.06079546 
+O       4.57775501       2.68612221       4.69875253       1.95149049      -1.05431361       0.41887426 
+O       0.25068585       8.16920460       4.51138988      -0.28641154      -1.22542911       0.19170502 
+O       5.02281519       7.63882618       4.77878321      -0.20814001       0.39774623       0.36910866 
+O       9.38808238       2.77279180       2.33108546       1.91763820      -1.13623843      -2.23832381 
+O       4.50004779       2.53620346       2.28853209       1.63852625       0.92612827      -0.83069963 
+O       9.98248381       7.67707508       2.16694730       0.81858538       0.37124622      -0.48881658 
+O       5.03415059       7.50669801       2.23540605      -1.18386094       1.11790094      -0.84384651 
+O      10.03051470       2.54660655       7.54339342       0.52853534       2.40281998      -1.58780498 
+O       5.03684453       2.74032137       7.25238611       0.19968612      -0.52661771       0.73741645 
+O       9.69036250       7.79130754       7.24421213       2.24175729      -0.83365643      -1.46527396 
+O       4.72131988       7.75776801       7.57271768       0.98917880       0.27117291      -0.63614947 
+O       7.43977508       4.79090982      10.29016613       2.21214946      -0.49614951      -2.28890589 
+O       2.52513408       5.18260631       9.80295962       0.59137430       0.95544330       0.52144202 
+O       7.31741974       9.88638172       9.83694962      -0.36064620       1.00678426       1.19832009 
+O       2.27995737       0.29974885      10.10877224       1.64117684      -1.88268746      -2.41839170 
+O       7.25109836       5.36529365       4.92477235       1.26848288       0.64975445       0.16336813 
+O       2.48405507       5.35745763       4.77736127      -2.71265571      -0.16652865      -0.56553487 
+O       7.69292948       0.20011592       4.86449897      -1.25500232       0.43516599      -1.28628787 
+O       2.51984454       0.24418476       4.81560945       0.10010901      -1.06474899      -1.30442098 
+O       7.30524488       5.33275524       2.22074830       1.00614361      -1.34079482      -0.31344437 
+O       2.11178551       5.03304845       2.13665954      -1.34331528      -0.40800032       0.14138433 
+O       7.41193097       0.12685513       2.12333725       0.51139962      -0.82415093       1.04811789 
+O       2.64138805       9.76694713       1.90054474       1.46000088       0.17103151       3.34145221 
+O       7.53447167       5.02490012       7.59777931      -1.73962756       0.42705262      -0.72848380 
+O       2.35805516       5.12503543       7.47022943      -0.72068831       0.21826411      -2.16722824 
+O       7.20861132      10.06748981       7.42167292      -0.82302006       1.08435319      -1.17744011 
+O       2.05328889       0.10738410       7.55025031       1.14185470       1.99568467       1.11695551 
+O       0.25840647       5.32463795       0.21052324      -2.50813872       2.02227241      -2.31250075 
+O       5.03159819       5.19943742      10.23945563      -0.68936751      -1.94002161       0.11244590 
+O       0.01232202       0.28460646      10.13751981      -3.20434927       0.99235728       1.29756800 
+O       4.78172407       9.99519414      10.34739757       0.41775714       0.73681867      -0.05986859 
+O       9.67101108       5.28304585       5.29218498       2.79356127      -0.01167008      -1.53064854 
+O       4.85070346       5.15419892       5.05028992      -0.66215297       0.55278132      -2.85780315 
+O      10.14539329       0.49526941       5.40841442      -0.35718887       0.77485031      -1.02290823 
+O       5.12324183       0.11956541       5.23438638      -0.28534574       1.22054679      -1.80499390 
+O       9.83885486       5.21082250       2.52891433       1.28340398       0.95768239       1.06100810 
+O       4.41789014       5.11399810       2.33848363       3.72942230       0.19999498       0.33787112 
+O       0.05771192       0.11975575       2.49912169      -1.37641506       0.81944371      -0.15063202 
+O       4.99726644      10.13596551       2.56494552      -0.28429706      -0.50736181       0.64180435 
+O       9.86517579       5.20529611       7.82924386      -0.08440734      -0.60593511      -0.03401281 
+O       4.96021999       5.33400924       7.48232679      -0.25950545      -1.53363923       0.68453013 
+O       9.57180788       0.18246269       7.73587758       1.92271914      -0.67409210       0.85460891 
+O       4.44324682       0.14676127       7.63463914       1.84936898       0.38831738       1.87670216 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290123.30383 pbc="T T T"
+Zr       1.35016976       0.44472027       9.98115237       0.06742478       0.30697164      -0.98798668 
+Zr       6.66066106       0.49816800       9.84930373       1.65636154      -2.84929962       0.36128347 
+Zr       1.65532387       5.26695835      10.18246644       0.77740610       0.86139201      -0.92421203 
+Zr       6.60194430       5.80955960      10.11484852       0.65535295      -2.81463608      -0.95462384 
+Zr       1.55596085       0.36570053       4.76838385       0.77631720      -1.07528000      -0.66421268 
+Zr       6.34702305       0.27373966       4.77117362       2.67274117      -0.46373135       0.98476298 
+Zr       1.42875092       5.24702179       4.79799917       1.40727877       1.12632300      -0.24964716 
+Zr       6.74833057       5.20690772       4.63085035      -0.93448064       1.13058069       1.49440692 
+Zr       1.49261687       2.65106838       2.05251259       1.25688802      -0.28361147       0.50890912 
+Zr       6.76847257       2.91200399       1.98121978      -1.03716500      -0.23067219      -0.54951070 
+Zr       1.50663116       7.89110678       2.42591354      -1.54751359       2.72638847       2.17746004 
+Zr       6.81229469       8.01127030       2.01848892       0.24872600       1.11754486       1.50988728 
+Zr       1.35979511       3.00389727       7.45978494       2.50297811      -1.11732106       0.68483789 
+Zr       6.42029996       3.04445172       7.52699311       0.67069095       0.35780793      -2.17502736 
+Zr       1.27375052       7.80902938       7.48195647       3.47099863       1.28011486       0.62786103 
+Zr       6.45521722       7.96692440       7.50945820      -0.33257666       0.48658268      -0.54635744 
+Zr       4.26319195       0.13212173       2.24625941      -1.74833315       0.86806963       1.50179270 
+Zr       9.05775248       0.40143439       2.31773949       1.15533295      -2.67661757      -1.41638321 
+Zr       4.13255672       5.26733689       2.26405745       0.20823375      -0.83882439      -0.43878921 
+Zr       9.20300743       5.40569107       2.28004266       1.29747085      -0.01639869      -0.21540031 
+Zr       3.92210537       0.33758266       7.15645643      -0.03748705       1.66773357       0.70834174 
+Zr       9.15247829       0.49710586       7.23635596      -1.81933947      -0.39249046       1.23021875 
+Zr       3.95085318       5.42552420       7.30076343       0.54898776       2.22041669      -0.35439592 
+Zr       9.02593950       5.68872981       7.50227550      -1.41779403      -1.01152792      -0.38394985 
+Zr       4.06872670       2.73220866      10.09430543      -2.74192897       1.35686806      -0.66544214 
+Zr       9.01565420       3.18673303       9.80372901      -0.05074902      -2.05506694      -0.00036004 
+Zr       4.02005482       8.01010503      10.34646326      -0.51495908      -0.36184972      -3.82635426 
+Zr       9.27529634       8.00154187      10.08502988      -0.16492172       2.48700576      -0.88401255 
+Zr       4.31855710       2.96820234       4.77903121      -0.64951388      -1.44671399       2.44283391 
+Zr       9.31510543       2.75471854       4.84375369      -1.08698017       1.68837281      -0.52513736 
+Zr       4.01911157       7.73067392       4.78635320       0.57319269      -1.86400802      -0.28368626 
+Zr       9.00813921       7.99355007       4.93317304      -0.43765412      -1.18275940      -3.17478192 
+O       2.73400625       1.34910929       0.72271858       0.72240967       0.36318853      -0.87472495 
+O       7.85471956       1.78735028       0.48289372      -0.97811681      -0.53919490       1.90691988 
+O       3.40718036       6.13495827       0.51689718      -0.27327485       1.91538467      -0.01547202 
+O       8.27008765       6.68247265       0.86209912      -0.65641169      -0.16600772       0.08884876 
+O       3.00922155       1.69123948       5.86712570      -0.84229789      -0.28504733      -1.52754556 
+O       7.93354436       1.92036188       5.84553498      -0.10251738      -1.96515578      -0.40808335 
+O       2.75032600       6.60699584       6.00032772      -0.09121157       1.94112687      -2.33942758 
+O       7.87450397       6.89994255       6.20303764      -0.24001540      -1.45762062       0.46747785 
+O       2.55606469       1.04838358       3.09833263      -0.79081578       1.71513529       0.17240920 
+O       7.46970908       1.45023220       3.19807113       1.37607405       0.03919436      -0.17198073 
+O       2.93646554       6.66933527       3.22932444      -1.18157032      -1.58103044       0.22093556 
+O       7.61747660       6.40956933       3.16403832       1.00945602      -0.59989945       1.28551251 
+O       2.74026625       1.61439594       8.43631991       0.76513362      -1.56022138      -0.14095452 
+O       7.89139022       1.83232936       8.31799057       0.10557322      -0.42179859       0.56605507 
+O       2.50619426       6.41886670       8.41113823       0.16032048       0.39485747       1.01930949 
+O       7.84744978       7.02842086       8.87191029      -1.20046130      -2.59341778      -2.47427772 
+O       5.25762152       1.61802789       1.28513751       0.99650167       0.66060105      -1.09179889 
+O       0.15752893       1.41300003       0.94834478      -0.15602234       0.58645087       1.73209062 
+O       5.68395798       6.56703628       1.31453832      -1.72384334       0.02603306      -0.85362383 
+O       0.76159133       6.47823665       1.42418888      -1.27158734      -2.02830753      -2.43257064 
+O       5.50230783       1.74204187       6.16881675      -0.11726150      -1.19804736       1.86832814 
+O       0.50455383       1.49473442       6.21885651      -0.99199066       0.98952375       0.12327727 
+O       5.34950543       6.65671016       6.12151783       0.36633484       1.50564864       2.58596293 
+O       0.30940499       6.68580356       6.23984604      -1.82300173      -1.38748289       0.37995397 
+O       5.12462351       1.40506432       3.83283298      -1.63733702      -0.20058531      -1.49840261 
+O       0.12946565       1.59118672       3.56986509       0.11145609      -0.35851400      -0.01805928 
+O       5.14521351       6.25954343       3.76538991       0.45793064       0.33942123       0.55570755 
+O       0.24503890       6.67573116       3.79162111      -1.17883746      -0.57210559       0.75602614 
+O       5.50133578       1.86204761       9.03897969      -0.15731597      -0.38752758      -1.16203531 
+O       0.23656696       1.59959357       8.78924284      -1.14102257       1.09704848      -0.78761213 
+O       5.27045381       6.66893729       8.82427701       0.63515907       0.54452018       0.59157982 
+O       0.25445922       6.50303887       8.97355917      -0.78804357       1.30927203       0.32557315 
+O       2.82120945       3.90151966       1.17134654      -0.40771332      -0.22602590       0.18210757 
+O       7.83594841       4.25248546       0.90946382       0.91061006       1.01555727       1.20167880 
+O       3.00219379       8.70954547       1.48964311       1.91109785       1.18740629       0.22619395 
+O       7.89987698       9.25508267       0.97188138       1.57840745       1.18023716       0.99062041 
+O       2.60161757       4.32370573       6.29613302       0.00102420      -1.85013901       0.08189773 
+O       7.85407483       4.45953388       6.31552950      -0.43517659      -0.24109196      -0.14757907 
+O       2.48506185       9.30937818       6.48503100      -0.58478400      -0.54926551       0.77645890 
+O       7.55771776       9.32858575       6.52176883       0.02296373       1.73426851      -1.25019517 
+O       3.09972614       3.74511169       3.47541201      -1.20471918       1.68014462       0.50751441 
+O       8.29728862       4.08351600       3.54659544      -1.22306928      -1.28448035       0.79862661 
+O       2.79272026       9.07269691       3.95710307      -0.01740502      -0.84068284      -0.09318698 
+O       7.72702153       8.83921690       3.52445482       2.99905997       2.12298481       2.78909868 
+O       2.40958634       3.84494509       9.16589430       0.35035183      -0.38947116      -1.38662363 
+O       7.55968576       4.34815059       8.87664679      -0.17499996       0.67069485      -0.70694319 
+O       2.34790424       9.02883144       9.48714855       2.35999989      -2.33570051      -1.48691571 
+O       7.95448106       9.26131890       9.04463698      -0.69037562       1.95159341      -0.86523577 
+O       5.31111314       4.11986069       0.56879382       1.05912393       0.23900658       0.69512964 
+O       0.36792116       3.89446176       0.62535149      -1.12676232       0.67122754       0.76972135 
+O       5.49550729       9.25841803       0.70659674      -1.56176095      -0.92889519       0.16683675 
+O       0.34710888       9.10321459       0.92128943      -0.23700723      -0.16411781      -0.78336962 
+O       5.26686619       4.27539766       5.98052867       0.93546499      -1.03367345      -1.99134107 
+O       0.18505573       4.08878877       5.84322300      -0.00881864       0.13601048       0.75906639 
+O       5.06721492       9.22189386       5.70334412      -0.34518629       0.37412448       1.91788365 
+O       9.98234666       9.27205992       5.74039452       2.16971428       2.50718637       1.26790189 
+O       5.67860379       3.91263950       3.36685636       0.64872739       0.01113816      -0.54056516 
+O       0.64707461       4.14659413       3.21747331      -0.50063526       0.66783875       0.09684506 
+O       5.54952125       9.01737839       3.31406068      -2.77323035       0.57517464      -0.57706953 
+O       0.19617840       9.20820202       3.38554268      -0.10742195       0.76741361      -0.31866260 
+O       4.77231413       3.95253693       8.22712364       0.39042242      -1.13726903       2.49803165 
+O      10.13527852       4.07548018       8.37539937      -0.21918043       1.05117121      -1.00321630 
+O       5.08358669       9.41526876       8.56040823       0.39296589      -0.71080678      -0.64319570 
+O       0.09938869       9.33229228       8.17352239       1.09993396      -1.97836527       2.20676238 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.74193 pbc="T T T"
+Zr       6.85212841       1.65401232       8.75974592      -2.53548364       0.37487030      -2.38092382 
+Zr       1.80785993       1.36899144       8.60543061      -0.20048514      -0.20537335       1.08425386 
+Zr       6.81621677       6.48728066       8.70584790      -1.34158369      -0.51881518       1.17219980 
+Zr       1.90151691       6.46969608       8.52016703      -1.94747305       1.47902566       0.97325449 
+Zr       6.58709338       1.29857665       3.42529656       0.32179299       2.04006794      -0.08998809 
+Zr       1.73473196       1.38147937       3.48790140      -1.28411026       1.37389897      -0.79818996 
+Zr       6.67168810       6.57572097       3.46376042       2.67474000      -0.93881348      -1.68903543 
+Zr       1.54110255       6.43520155       3.58699853      -0.50378850       1.39139715      -1.39932666 
+Zr       6.64798398       3.76111757       0.99124156       0.32072262       3.62158820      -1.33180051 
+Zr       1.82833122       4.00826548       0.76542530      -2.16570973      -1.88079690       0.82522114 
+Zr       6.88581893       9.25334027       0.78578358      -2.26985637      -3.27333415       1.87705383 
+Zr       1.76083200       9.02462495       0.72223402      -2.54534722      -1.12366543      -1.77219532 
+Zr       6.66023787       4.09489970       6.02398251      -0.23807937       0.35105659       0.25153448 
+Zr       1.63579697       3.94388188       6.11955094      -0.05806490      -0.70860542      -1.98374449 
+Zr       6.83852077       9.18470498       6.02754840      -1.01170008       1.48004721       1.12211571 
+Zr       1.71677575       9.05761232       6.08122835       1.46447600      -0.10082225       0.97193924 
+Zr       9.18509100       1.43218345       0.81865028       4.67847968       0.71040356       0.79094547 
+Zr       4.02927243       1.35695548       0.85357313       1.33085643       1.50109779      -0.63190572 
+Zr       9.34387030       6.64615119       0.93137795      -1.45745791      -0.45798141       1.16881503 
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+Zr       4.16558325       4.09387244       8.47322358       2.03580158       0.12375392       2.16648408 
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+Zr       9.19564448       3.90752507       3.52975759       0.66207503       3.20456450      -0.28159838 
+Zr       4.05372732       4.14985878       3.29544148       1.59539314      -1.87726747       2.09002823 
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+Zr       4.15255709       9.20658660       3.61067267      -1.01343860      -0.28233206      -1.21615922 
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+O       8.16332939       2.95793799       5.48856834       0.96629828       0.31417576      -1.96974575 
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+O       5.53138848       2.69360344       4.78522305       0.26233979       0.47264419      -1.02725938 
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+O       5.46477656       5.39609640       4.73930923      -0.91107630      -0.78035881      -0.51596888 
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+O       5.17877585       0.24410966       2.25548431       1.28407114       0.04378840       0.77369123 
+O       0.14066706       5.07678648       7.45631446       1.15859339      -0.12491371       0.60567108 
+O       5.24759379       5.61838015       7.39974173       0.49848019      -1.12050507      -0.22404001 
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+O       5.59033523       0.45750167       7.43345365      -0.78154005      -0.22801962       0.68132692 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.58175 pbc="T T T"
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+Zr       1.67421221       1.49804099       8.64679818      -0.75283280      -0.92687120      -0.32617854 
+Zr       6.63162857       6.59590002       8.85353989       0.10864632      -1.09916930      -0.31961163 
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+Zr       6.82245743       1.37960497       3.38376382      -1.24076861      -0.49501814      -0.13458907 
+Zr       1.60243871       1.31097822       3.81938175      -0.25756428       0.12930133      -1.67623405 
+Zr       6.79140632       6.61298003       3.54816726      -1.39352445      -0.68821400      -0.21533058 
+Zr       1.54759460       6.54642774       3.27415808      -0.95675507      -0.14395469       4.45674808 
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+Zr       6.43969661       9.00737039       0.82756310       1.95934532       1.17142567      -0.29207515 
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+Zr       1.88443320       4.06970952       6.05993997      -3.22670527      -0.18843833       0.53966464 
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+Zr       9.26968398       6.54592904       6.19238877      -1.26238317      -0.65473726      -1.87221774 
+Zr       4.14458381       6.43985676       6.01600800      -2.25758252       4.18662903       0.19774780 
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+Zr       9.11736134       3.84354760       3.61511542      -0.89063457       1.83731917       2.28901484 
+Zr       3.97130952       3.76851531       3.51175185      -1.16999700       0.45807384      -3.63312720 
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+O       2.75401598       2.71430698       4.86475536       0.04832986      -1.38386197       2.35731946 
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+O       8.11128456       7.96033203       2.26521177      -2.02598398      -1.92166944       0.87025601 
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+O       3.42306822       2.57675445       7.74991164      -1.36158507       0.82222694       0.17259619 
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+O       5.35705096       2.64227687       9.93864463      -0.12889944      -0.50800454      -0.50992495 
+O       0.30338453       7.80798808       9.64723164      -0.03267094       0.74104760       2.00116862 
+O       5.24736371       7.76877236       9.66374579       0.59105036      -0.13447817       0.56662399 
+O       0.27649966       2.74677195       4.54309653      -0.72483636      -0.45404300       1.05304486 
+O       5.00756223       3.06890072       4.86986003       2.36023521      -0.19164016       2.14762443 
+O       0.38847595       7.88976467       4.53524191      -0.63533296      -0.80526167       0.29621326 
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+O       5.38402914       2.77691103       2.13831760      -1.55908297      -1.48698275       0.57298819 
+O       0.48940708       7.87621714       2.06582574      -1.68175831      -0.97494194      -1.35923064 
+O       5.59028364       7.60591944       1.92674800      -1.46185194       0.37773580       0.46840429 
+O       0.85579652       2.15848087       6.94265350       0.64524786       1.73594118       0.20192015 
+O       5.97311770       2.80871550       7.28986936      -1.21056395      -1.25828344       0.47520427 
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+O       2.95407235       5.63748962       9.56495421       3.63669747      -3.17728975       2.17492288 
+O       8.19885055       0.33548290       9.96909310      -0.86960617      -0.71533485      -1.40552940 
+O       3.39315829       0.32230039       9.73718968      -4.17117716       1.28356558      -1.03634309 
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+O       8.03402205       0.22082212       4.44413457      -0.35789819      -0.34673119       2.41851769 
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+O       7.95638981       0.26304629       2.02013538      -1.38845685      -0.42024659      -0.01720480 
+O       2.86653669       0.29839210       2.06318891      -0.56259571      -1.11656754      -0.08233137 
+O       8.29352159       4.93779068       7.04110416       0.20446220       0.27129260       1.75189451 
+O       3.01571691       5.36020971       7.09985600      -0.72473092      -2.56203707       1.28011140 
+O       7.84681394       0.00418087       7.33911359      -0.26289582      -1.16095649      -0.95418147 
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+O       5.39764015       0.01756634       9.93220595       2.98234049       0.99509090      -0.35722849 
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+O       5.61870428       5.66712188       5.16371492       2.62969750      -0.81746156      -2.07271849 
+O       0.18568553       0.05964861       5.05353606       2.23191022       0.63586784      -0.35994962 
+O       5.56674656       0.63109293       4.79013491      -0.18626352      -2.12015575       2.05065499 
+O       9.87151582       5.65029986       2.83494898       1.51895951       0.16050256      -0.91761837 
+O       5.06154474       5.27974356       2.78190493       1.04251314       1.63792621      -1.22990805 
+O       0.29652068       0.24810340       2.22181694       0.18056911       0.35234336       1.35110462 
+O       5.38076425       0.20078885       2.25594633      -0.19681240      -1.35160372      -0.61909974 
+O       0.67658535       4.81783872       7.95957314       0.68029119       0.02061415      -1.80640652 
+O       5.52222197       5.27899926       7.66860135      -0.35663272      -0.37706342       0.50714517 
+O       0.40730856      10.14451435       7.63596355      -1.75876781      -0.36187463       0.18201887 
+O       5.38105946       0.22406146       7.28537171      -1.13639657       0.41755441       1.80454118 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.76381 pbc="T T T"
+Zr       2.06653808       4.01075012       8.58799717       1.06650007      -0.66898449       0.99785780 
+Zr       7.20243947       3.80292682       8.71321793      -0.27087775      -0.93910467      -0.23816468 
+Zr       1.84612178       8.70439985       8.62645075       0.50809177       0.28697373      -1.12964891 
+Zr       7.15925778       8.82764103       8.59004168      -0.91668669      -2.80323259       2.04381506 
+Zr       2.11641059       3.64476527       3.63018399       5.75264568       1.77616077       0.48462671 
+Zr       7.16576404       3.78425755       3.31989093       1.45797483       0.58608043       2.42658788 
+Zr       2.20329967       8.90523969       3.51304584      -0.73297768      -2.30672629       0.59840601 
+Zr       7.59647419       8.82813219       3.28188465       1.49726784      -3.15873303      -4.04244417 
+Zr       2.05723505       6.54542589       1.01514185       0.97105792       0.60815469      -0.04894832 
+Zr       7.06424799       6.12441405       0.73822692       2.59626710       2.09678400       1.95777785 
+Zr       2.21147643       1.43653866       1.11951716       2.16121986       0.22534046      -3.20282618 
+Zr       7.59609304       1.54187368       0.90484271      -5.50451900      -4.79756303      -1.25148199 
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+Zr       7.11692545       6.13915455       6.23772784       1.27915696       3.45384190      -5.28460769 
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+Zr       4.45197798       8.78755128       0.43928067       2.41479861       0.82172715       2.98550399 
+Zr       9.76153106       8.99800281       0.79450557      -2.63979624      -2.33166208      -0.71311881 
+Zr       4.77708620       3.72345132       6.28574027       0.49969230      -0.95573496      -2.99247565 
+Zr       9.61499321       3.64577644       5.97022017      -0.20123846       1.17283492      -0.10413489 
+Zr       4.56197914       8.72299336       6.22819277      -1.73145111      -4.53229967      -2.04488446 
+Zr       9.58897614       8.86013612       6.13545174       0.05810366      -1.04173633       0.01489168 
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+Zr       9.70072530       1.22350415       8.76493319       0.27535070       0.63771590      -1.70831491 
+Zr       4.68685194       6.02275909       3.30887583       2.09133297       2.29887832       3.15393850 
+Zr       9.61118068       6.41195591       3.60473030      -1.13236139      -1.38731550      -0.93775941 
+Zr       4.90687952       0.65961591       3.37471485       0.30686314       3.64328943      -3.10469554 
+Zr      10.05990526       1.33432092       3.39024414      -2.47375872      -2.02266639       0.31654398 
+O       3.29926727       5.17215556      10.04109084      -0.29088754      -3.77143105      -1.00401842 
+O       8.48753548       4.92254027       9.98356626       0.21982984       1.75415721       0.45824314 
+O       3.02714797       9.85947473       9.93993936       0.51936531       2.04627752       0.60626172 
+O       8.06914465       9.91345967      10.31239051       0.04220685       3.05760549      -1.12023329 
+O       3.51425044       4.88670521       4.95872742      -0.10653266      -0.18009945      -1.05557177 
+O       8.60644768       5.17192710       4.80204335       1.65211511      -1.87449452       0.48480346 
+O       3.84103882       9.91167162       4.76187306      -0.75288459      -0.87000570       1.34795405 
+O       8.68396560       0.27421931       5.02978008       1.53152899      -1.02108473      -0.29769751 
+O       3.34254815       5.01211877       2.06311108       0.61033162       1.57408824       2.51574450 
+O       8.28359696       5.23183650       2.21366112       1.43465264      -1.86139137       0.78123266 
+O       3.12441674       0.21909816       2.30181049       2.62169757      -1.56461832       1.43948329 
+O       8.79878800       0.07497609       2.25891518      -1.88169194      -0.39727604       1.85971943 
+O       3.70987011       5.04076715       7.50100863      -3.48989822      -1.42880464      -0.58405050 
+O       8.46074069       4.99647270       7.32311781       1.82316684      -1.79066179       1.91395096 
+O       3.24159407       9.83516047       7.43102260      -0.67988261       2.60397733      -0.41346023 
+O       8.30228442      10.02017963       7.66683159       1.18177125       2.74319973      -1.64745518 
+O       5.82640816       5.09191294       9.73515290       1.19759333      -1.55029644       0.13360284 
+O       0.81204527       4.96306743       9.88181210       0.21195796      -0.06376054      -1.12136599 
+O       5.60936070       9.95028224       9.45348386      -0.86735402       0.13396374       0.51686804 
+O       0.52489653       9.91041027       9.67225511      -0.04741348       0.44457133      -0.27353732 
+O       6.22761800       4.99143542       4.69998149      -2.01748893      -1.70393313      -2.87968616 
+O       1.01491183       5.15677002       4.69623520      -1.06699977      -0.06065858      -0.84417353 
+O       6.39382499       9.78153815       4.27648140      -4.47718758       3.89755722       4.92042080 
+O       1.22621550       0.12621267       4.48318712      -1.69447996       2.21898937       1.76690279 
+O       5.87766665       4.77287375       1.91044238       2.34595976       3.27884572       3.82573713 
+O       0.81015407       5.35511866       1.95181089      -1.40893781      -1.10813076       3.01238631 
+O       6.03828322       9.80575938       1.78813999      -1.91037461       0.34080389       0.53447009 
+O       0.76194557       0.13521175       1.73415212       1.84045932       2.90599656       1.57989449 
+O       6.12267995       4.79055011       7.24006797      -1.58773866      -2.34971512       1.25723322 
+O       0.82242754       5.15741141       7.32187323       1.11749787      -1.79008244       0.11483282 
+O       5.69596558      10.02497870       7.02462524       2.57857298       1.44486126       0.31583717 
+O       0.68688554      10.10487259       7.28875983       0.59291512       0.92414526      -1.83550467 
+O       3.34099375       7.28487026      10.03231946       1.21044181       3.88056440      -0.36366403 
+O       8.52248358       7.70958808       9.59691073       0.99558736      -2.14204978      -0.33215418 
+O       3.64540684       2.51840972      10.01453579      -2.62150984      -2.06127517      -2.16216179 
+O       8.51865879       2.62141531       9.81233842       0.28115224      -1.36894789      -1.48875370 
+O       3.11318248       7.54243304       4.83300993      -1.18251955       0.03578846      -0.37006604 
+O       8.15651650       7.52039134       4.77000802       1.14119056       1.96934895      -1.86249504 
+O       3.22267465       2.22631526       4.60574422       1.22147310      -0.29625122       1.29428566 
+O       8.87441256       2.76931267       4.28735708      -1.21571694       0.61942821       0.17553851 
+O       3.31437216       8.03311129       2.22526914       3.49776062      -3.96273186      -2.53801364 
+O       8.25638100       7.69922128       1.57588315       3.14239729       0.45208304       0.57944980 
+O       3.59390702       2.51674466       2.18063317      -0.23627190       1.02710589      -0.44905647 
+O       8.89514306       2.42462726       1.76467547       2.18795426       2.81209915       2.77755145 
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+O       8.38088710       7.65481406       7.16520463       0.70748518      -0.36540092       0.07216879 
+O       3.42135989       2.54934548       7.32587116       0.07314679      -0.97851018       0.32021072 
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+O       5.92635140       7.48248241      10.14378909      -2.05212754       1.64921295      -0.05365045 
+O       0.88386672       7.35330296       9.98206868      -0.94499456       0.82692880      -1.35515479 
+O       6.01047701       2.56481228      10.12610784       1.61142064      -0.95789193      -0.29550997 
+O       0.87383541       2.39730056      10.07751128       0.44909850       0.69074324      -0.05593072 
+O       5.51998350       7.13584492       5.31058891      -1.07616685       1.45007005      -0.45516946 
+O       0.55695040       7.68319540       4.66874946       0.86962679       0.95083373       0.32410165 
+O       6.05168807       2.49799258       5.04327309       0.40765616      -1.79309188       0.03570655 
+O       1.02232384       2.57801713       4.86726100      -2.85383817      -0.55745286       2.26291190 
+O       6.53364431       7.16950474       2.55046384      -4.99516345      -1.61453494       1.13930299 
+O       0.89415162       7.97766980       1.94461885       0.81391401      -2.06961615       3.09712983 
+O       6.10674383       2.37773658       2.43334615       1.35545323      -0.72266868      -0.51415273 
+O       1.06445964       2.65708628       2.24888168      -0.20729603       0.09952162       0.45406210 
+O       6.10317506       7.04352494       7.63879392      -0.94772770       4.11520124       2.37224792 
+O       0.75806909       7.59845021       7.21096991       0.20022104      -0.35806574      -0.04601650 
+O       6.08468957       2.41635777       7.57555242      -1.91042244      -1.69893411       0.62526927 
+O       0.82876823       2.53823946       7.51614211       0.04805656      -0.25182860      -0.76967650 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290113.50082 pbc="T T T"
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+Zr       2.72593263       9.41741455       8.17305177       0.93774530       3.18531329       0.88726389 
+Zr       7.87857103       9.92313328       8.25041441       2.72723107      -4.17220220      -1.64032163 
+Zr       2.48840741       4.92522371       3.21369326       3.49590647      -1.95255723      -0.98224343 
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+Zr       2.81491007       9.89205401       2.93384015      -2.77600559      -3.34953594       3.22867273 
+Zr       7.82236663       9.63876958       3.32300536      -2.39204211       4.15900815      -4.46724732 
+Zr       2.48377034       7.34642388       0.52246139       1.88405400      -0.30679809      -1.88441834 
+Zr       7.55971379       7.04423450       0.61764499      -0.10422398       0.24534308      -1.74376378 
+Zr       2.69440084       1.92879897       0.27605490       1.98690845       2.99521962       1.74060445 
+Zr       7.89656700       2.24137558       0.24390059      -0.59526649      -2.89218835       2.07311735 
+Zr       2.38074530       7.17145257       5.73030717       1.68631999       0.25767718       1.02487498 
+Zr       7.42715104       7.02578196       5.76462217       1.69194571       0.50253175      -0.65302973 
+Zr       2.48671214       1.94641654       5.66250638       0.35492503       0.05282433       1.59369586 
+Zr       7.63908431       2.02975843       5.64379131       1.72060034       3.51444445      -1.25331812 
+Zr       5.11080450       4.67818338       0.23254034      -0.63118644      -4.17093697      -1.08630022 
+Zr       0.39087097       4.52764329       0.43868307      -0.20948970       2.80577638       0.75674149 
+Zr       5.33999596       9.68241638       0.61361420       2.41946470       0.78732111      -0.84591383 
+Zr       0.14309404       9.74737413       0.84716735      -2.32156307       4.01449064      -1.77575989 
+Zr       5.03879406       4.50217287       5.51524081      -0.93440070      -2.46517617       0.63487494 
+Zr       0.23193844       4.46095946       5.48506625      -0.53111097       1.89863360       1.51329962 
+Zr       5.11005477       9.88669875       5.55545040      -0.88581233      -2.28616815       1.09110079 
+Zr       0.14770025       9.86014154       5.63931146      -1.36134773      -2.42059552      -2.08274165 
+Zr       5.21906223       7.36325913       8.25601121       1.28233748      -3.76268565      -2.22182898 
+Zr       9.91956948       7.23742292       8.61113180       0.59931265      -0.81530163      -1.73722059 
+Zr       5.29663721       1.87879026       8.27192046      -2.48103332       2.20932374       1.38078360 
+Zr       0.21599621       1.85310003       8.20554912       2.18981326       3.15472675       2.02706382 
+Zr       5.27622365       7.22925089       3.09045168      -3.08428288       4.67392003      -0.72539053 
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+Zr       5.54799921       2.24372398       2.88808949      -3.86077528       1.34426193      -2.38363159 
+Zr       0.31336038       2.32488292       3.06005964      -1.13342733      -2.02480657      -1.61104031 
+O       3.71319876       5.73952783       9.74582314      -1.30311232       0.71823177       0.77432295 
+O       8.69018996       5.72757560      10.05698165       1.86580590       0.45487840      -1.49477505 
+O       4.17521028       0.80279622       9.90829338       0.62064509      -1.40173063      -0.09470647 
+O       9.13889862       0.75650219       9.66200418       1.99112195       0.96564777      -0.75573282 
+O       3.52338983       5.57168805       4.97968750      -1.73847804       2.26082386      -1.62441575 
+O       8.64942667       5.72570746       4.73044241       0.92444612       1.03421280      -0.22797693 
+O       3.65797452       0.63200213       4.75680803      -0.77635831       1.46168180      -1.04277027 
+O       8.89584684       1.08803390       4.54680263      -0.87291155      -1.66599070       0.52368420 
+O       3.70908948       6.51183107       2.39219898      -2.04752831      -2.89083730      -1.23776708 
+O       8.99078509       5.94963069       2.03826301      -0.48957532       0.70433406       1.08863818 
+O       3.67232319       1.20643642       2.29248507       4.12924210       1.43293057      -1.88630803 
+O       9.21153144       1.01630076       2.00536335      -1.11025825      -0.40607684       1.00254319 
+O       3.68891453       6.08610402       7.33797771       0.24451845       0.32290643       0.43330135 
+O       8.63334060       6.13800779       7.35137680       0.38084962       0.62300197       0.77339501 
+O       3.77676530       0.87270183       7.25623325       1.26616629      -0.17433249      -0.49052842 
+O       9.06011783       1.08054740       7.07064295      -3.44152787      -0.29816891      -1.40918975 
+O       6.41034841       5.79597040       9.29918409      -0.25651307       0.41809328      -0.90109937 
+O       1.16901198       6.05059573       9.49866239       0.15163054       0.66914949       0.44766845 
+O       6.79003025       0.87617900       9.30400535      -3.28163201       1.50667486       1.73427627 
+O       1.72015431       0.82589045       9.12955096      -0.67041925       0.50092552       1.45796068 
+O       6.45612829       6.17072615       4.04151892       1.08182141      -2.01258787       2.08087442 
+O       0.97557536       5.81544239       4.21272952       1.32163368       2.25831755      -1.06086115 
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+O       1.56247378       6.12646839       1.81677778      -2.26544109      -2.39738725      -1.33524772 
+O       6.78107984       0.69052953       1.61372728      -2.06342358      -0.95236018      -1.12684208 
+O       1.42295279       0.96095802       1.72840034       0.06907505      -1.27578598      -2.23498115 
+O       6.02891355       5.81335390       6.53728686       1.21887338       1.16576024       1.67542360 
+O       1.11575643       5.91287899       6.97443814      -0.06155978       0.14909475      -1.77573135 
+O       6.41682537       0.88956025       6.69519313       0.07390590      -1.52430011       0.97268645 
+O       1.29430047       0.71597425       6.79603368       1.28609070       3.41298540       0.44320456 
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+O       8.95844289       8.66166777       9.60310302      -1.75266135      -2.21336201      -0.20573859 
+O       3.86870574       3.01367931       9.22083196      -1.39181381       1.59637855      -1.98385383 
+O       8.75634889       3.20201849       9.18599550       2.64410269       0.43441454      -1.36430031 
+O       3.84400725       8.43142022       4.14101935       1.59014284      -0.46389302      -0.59612219 
+O       9.22384178       8.68318707       4.02707419       1.93374633      -2.66213949       2.55318463 
+O       4.27480775       3.53236531       3.79074337      -0.63761452       0.46791271       0.73904021 
+O       9.01457736       3.50002151       4.09846845       2.81839240      -0.93876190      -1.86563755 
+O       3.83689986       8.68400000       1.40480387      -0.34531496       0.82666489       0.76467220 
+O       8.87849528       8.69107267       1.69004985      -1.29315806      -3.42097146       0.24740440 
+O       4.19988061       3.17991957       1.26804713       1.88146047       1.66478317      -1.25498207 
+O       9.48869192       3.20281303       1.44691764      -1.75625024       0.48793495      -0.76989907 
+O       4.12333163       8.47324891       6.64752765      -0.85311259      -0.27559019       1.34827900 
+O       9.12191509       8.83059755       6.92798987       0.31638378      -2.16402559      -0.29081659 
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+O       9.09268475       3.60118390       6.47605939      -6.27863929      -2.44899255       3.32697012 
+O       6.28454944       8.21794501       9.78831827       0.27508163       1.67948033       0.67071298 
+O       1.18034306       8.59652380       9.85154958       2.31208914      -1.89583337      -2.83078055 
+O       6.31831340       3.28210034       9.59106711       1.29171768       0.48765347       0.46399863 
+O       1.23195802       3.46700596       9.49300540       0.93951763      -1.71384778       0.12925922 
+O       6.56284975       8.70999833       4.68201169       1.02162640      -2.32755921      -0.96650694 
+O       1.39571408       8.43233126       4.64592510      -0.55284521      -0.58009462      -1.45902313 
+O       6.73084671       3.66192196       4.49102406      -1.81828933      -2.31110347       0.44023933 
+O       1.61104586       3.29443004       4.49583027      -0.37612764       0.95902967      -1.15140541 
+O       6.37951182       8.44519212       1.91049930       1.31144506      -0.62023775       1.58094915 
+O       1.42903507       8.61894934       1.82680950      -0.39351874      -1.27302066       3.19694509 
+O       6.82716720       3.01394100       1.67897273       1.22376856       4.45071315       1.46535179 
+O       1.90746039       3.38897466       1.96025821      -2.21216251       1.90334591      -0.41326903 
+O       6.70936356       8.27479552       7.15325950      -1.08820866       1.95014952       2.74567888 
+O       1.53766131       8.70272366       6.92479093      -1.24015508      -4.14126324      -0.01852917 
+O       6.23501088       3.26848985       6.94571828       0.92556139      -0.02064716       0.49582987 
+O       1.20544941       3.33464038       6.96217901      -0.05488196      -1.39704725       1.00794550 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290107.42498 pbc="T T T"
+Zr       6.41176963       1.00533221       5.13650142       0.15818803       3.52840611       0.84636046 
+Zr       1.30330349       1.40660995       5.22108198       1.66375547      -1.73995218      -1.35193283 
+Zr       6.26660001       6.37880002       5.19958106       0.42967423      -1.64075605      -0.47701073 
+Zr       1.12628683       6.18601640       5.26704996       2.71215341      -2.40814061      -3.60028698 
+Zr       6.34235628       1.36313896      10.14676412       3.71650704      -3.64368756       3.80589685 
+Zr       1.30101301       0.90518078      10.36144941       1.24866195       3.50672683       2.34825879 
+Zr       6.41732744       6.19513728      10.03164575       0.10053404      -0.01234657       1.42957584 
+Zr       1.72022168       6.07620276       0.16563285      -1.98905098       0.42930368       0.47654596 
+Zr       6.41584241       3.60537644       7.66816022      -0.36991496       0.91308749       0.52802021 
+Zr       1.20998770       3.43732152       8.05393522       0.10553710       1.17342295       0.38743431 
+Zr       6.37172068       8.55564334       7.71602220      -2.17896431       3.84539895       0.59318635 
+Zr       1.22248663       8.80666526       7.72743315      -1.85168431      -1.62595776      -0.71119966 
+Zr       6.41190030       3.80647472       2.71394102       2.61943049      -2.24053844       1.43208451 
+Zr       1.52715411       3.70778458       2.47648690      -1.67867890      -2.18235054       1.28201343 
+Zr       6.57499583       9.16191791       2.47344894      -0.57033904      -2.64189585      -1.52724535 
+Zr       1.51581380       8.54882440       2.68198995      -0.79647823       0.79227823      -1.95496545 
+Zr       8.81054868       1.14086620       7.94279401      -3.40719477       3.53389707      -0.34557172 
+Zr       3.81692076       1.13091472       7.72024859       0.46555322       0.49439497      -0.41520650 
+Zr       9.14638397       5.98572880       7.71215283      -4.82609537       1.08447776       0.67626263 
+Zr       3.59596329       6.00007020       7.68948563       0.77533688       0.39559690       1.88328599 
+Zr       8.83964699       1.30570957       2.34695401       4.33909327      -0.02533251       2.20067587 
+Zr       3.85105823       0.93716328       2.47427487      -1.77101650       0.04291715      -1.21832157 
+Zr       9.03588885       6.45997351       2.53831436      -0.54863589      -0.44837653      -0.55240562 
+Zr       4.24218490       6.45255022       2.61749810      -0.34230837       1.01066381      -1.79033369 
+Zr       8.75005871       3.47757270       5.36623594       1.70929546       1.00396231      -1.59107538 
+Zr       3.75136175       3.70665939       5.25904972       2.66782702      -1.20230615       1.08851483 
+Zr       8.56673496       8.68125146       5.17299697       4.63500614       1.08767649       1.38636037 
+Zr       3.91537483       8.82973813       5.25959683      -0.83300274      -1.60399081      -0.38214558 
+Zr       9.11131287       3.57926599       0.11478114      -2.40660689       0.12077849      -1.09913699 
+Zr       4.00123730       3.40629521       0.22708703      -3.71090053       2.37368047       0.08749000 
+Zr       8.92211012       8.86047780       0.00056301      -1.13400346      -1.96682475       1.23219739 
+Zr       4.12543444       8.83187713      10.08895465      -0.50820846      -2.41120473       2.08668569 
+O       7.61779880       2.39930427       6.65086924       2.20813117      -0.49268232      -0.79961839 
+O       2.54272415       2.70027681       6.77448800       1.90795827      -1.38177236      -3.26346984 
+O       7.46542743       7.43355718       6.73109210       2.49945600      -1.90070231      -2.86978194 
+O       2.32404084       7.61804170       6.45294159       2.27548624      -0.19975245       0.52657808 
+O       7.72322893       2.70347886       1.38259508      -0.76043242      -0.00489855      -0.84612893 
+O       2.49933677       2.30562810       1.43412998       2.37791119      -1.33856516      -1.79846679 
+O       8.03212444       7.86571457       1.43612412      -2.24646779       0.33994879       1.24873676 
+O       2.86315504       7.66036950       1.31156359      -0.74063904      -2.30370633       2.37192750 
+O       7.74283124       2.44262239       9.11442367      -1.72253992       3.41790190       1.26615507 
+O       2.45550102       2.13820494       8.92662647       0.65621093      -2.98919316       3.04286482 
+O       7.55814595       7.94862462       9.20636084       0.53072958      -2.43276601       1.50006239 
+O       2.92570852       7.14771609       9.47275181      -0.73059905      -0.75159323      -2.86492379 
+O       7.79816280       2.32035103       3.63753637      -0.19653831       1.83094491       3.85747175 
+O       2.88647500       2.08443981       3.81251592       2.22441180      -1.03681368       1.94960994 
+O       7.71555360       7.31039007       3.98826739      -0.53292452       2.05142931       2.18958298 
+O       2.86897556       7.18230165       3.88981558      -2.30907790      -0.90244464       0.90191519 
+O       0.02437775       2.05123750       6.57044227      -1.03188784       2.72917376       0.03387766 
+O       5.38080858       2.35319907       6.55367380      -4.26992661      -3.21917147       1.89712070 
+O      10.11979364       7.26146408       6.19871567      -4.36693832       2.33445080       2.14461780 
+O       4.89504856       7.32423688       6.42432971       0.19916616      -0.98538366      -0.87766569 
+O       0.22637461       2.43635059       1.19738788      -2.42411029       0.05057590      -0.36979204 
+O       5.10801688       2.09311308       1.26400266       0.79716186       0.24056721       3.27441671 
+O       0.09992656       7.42052554       0.83008861       1.34377273       0.42658769       0.40384173 
+O       5.38846935       7.76010072       1.11454590       0.75222429      -3.52102384       0.46447822 
+O      10.08678777       2.10468950       9.10489967       1.77273716       0.69568546       0.45726536 
+O       5.09086529       2.36072436       9.31156775      -2.21642274       2.94542300      -5.78659443 
+O      10.12194861       7.20500320       8.71228562       2.86894352       3.51189377       0.80067916 
+O       5.20169996       7.27717330       8.75653613      -0.10539456       0.24411932       0.55261521 
+O       0.47602861       2.31041973       3.80162562      -2.42918154       1.88506852      -0.59127887 
+O       5.81980913       3.19903217       4.63885721      -0.64869473      -0.63806687      -2.59392520 
+O       9.97337893       7.93322299       3.68038549       1.73834101      -1.90357005      -0.54776068 
+O       5.46004071       8.06675189       3.86038332      -0.96544565      -3.63919777       0.33598087 
+O       7.52267180       4.90058492       6.30459323       0.21884546      -0.40064215      -1.83338246 
+O       2.27433391       5.05230001       6.41582887       1.50967342       0.99726217       1.22255004 
+O       7.45172932      10.02958612       6.33691319       1.90811105      -0.98807288       0.96539138 
+O       2.86401780       0.09082702       6.34748700      -2.95602795       0.63179210      -0.97000564 
+O       7.85424475       5.08102205       0.71335706       0.10895216       1.32795228       0.57832984 
+O       2.87933517       4.73926497       1.35761637      -0.68590431       2.69406005      -0.95281014 
+O       7.79556733       0.18158977       1.23313233      -0.71292521      -1.05590169      -1.05566854 
+O       2.66372002       9.94241794       0.71796647       0.48503064       1.47459317       2.11918970 
+O       7.32489133       5.07615070       8.66844963       1.12221569       1.26312474      -0.43107653 
+O       2.56808937       4.61768326       9.10809650      -1.52777976       0.57795571      -1.27520824 
+O       7.55280082       0.13947385       9.19092743       1.62442434      -2.52185060      -1.55654986 
+O       2.78439799       9.46556389       8.65486668      -0.86948816       1.72906092      -0.64242053 
+O       7.30197404       5.38074652       3.11625597      -0.65523772      -1.14785962       0.83356591 
+O       2.41805403       4.26960715       4.02507879      -1.34939705       3.52184782       0.42793390 
+O       7.97316658      10.07043694       3.87850183      -2.21683325      -0.64372481      -1.71795829 
+O       2.96714587       9.55417732       3.65144567      -1.80779729       1.41119514      -1.72897684 
+O      10.13687133       4.59854428       6.83101673       0.50765632      -1.91163444      -1.26677427 
+O       4.91541806       4.68495230       6.71072681      -0.52518611       1.36158290       1.29402761 
+O       9.60939220       9.91432961       7.26454198       4.37580462      -7.01689661      -2.80252524 
+O       5.23486218       9.82728318       6.28893728      -0.15395551       0.90202355       1.43102374 
+O       0.49786366       5.37786745       1.95066034       0.23048320      -1.17095269      -0.76437785 
+O       4.97239411       4.46805091       1.71543779      -0.63626243       2.78270360      -0.94489368 
+O       0.18931334      10.02393611       1.91274478       1.11657625      -0.16039876      -1.78258705 
+O       5.26980778       9.99949804       1.08987597       0.58015487       0.33163805       1.03803424 
+O       0.11670693       4.88483841       9.52247394       0.34979445      -0.27845909      -0.87410887 
+O       4.77057044       4.96315233       9.53612039       3.00152610       1.21864939      -0.67314703 
+O       0.31826648       9.64639596       9.42142083      -0.11288613       0.02423307       0.38182891 
+O       5.04463451      10.10236405       8.84455598       1.65070109       0.62358819       0.17184728 
+O       9.78269476       5.03976455       4.42422308      -0.41838952      -0.08046014      -0.17214541 
+O       4.72307608       5.33846840       4.24505700       0.81372307       1.48495398      -0.30869911 
+O       0.06861422       0.03974907       4.71619294       0.39756054      -1.92257181       0.92312038 
+O       5.25895615       0.09261437       3.88420134      -0.25205359       2.33573337      -2.39793009 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.95909 pbc="T T T"
+Zr       4.05541412       6.77830445       7.21300601       0.90065164      -0.21250428      -1.59948952 
+Zr       9.00823393       6.73772089       7.08167586       0.46546832       1.72972808      -2.20646787 
+Zr       3.98026224       1.91433128       7.02679785       0.81946233      -0.81480730      -0.14650246 
+Zr       9.27367493       1.76785771       7.31857937      -0.51619540       3.28393555      -2.01501951 
+Zr       3.82808302       6.88458285       2.33751899      -0.78718829       0.42262026      -3.82046654 
+Zr       8.58782186       6.80379747       1.78777864       0.53489770       0.34601216      -0.95069093 
+Zr       4.10205305       1.73274260       2.21283096      -1.19789687       1.40190636      -0.77438334 
+Zr       8.74092248       1.71456362       2.19179621      -0.17897925       0.82074548      -1.26337386 
+Zr       4.06167184       9.53017152      10.05438565      -0.85461114       1.64388864       0.18005241 
+Zr       8.92297224       9.49083718       9.51184405      -2.40943862      -1.52923125       2.29829289 
+Zr       3.83612981       4.70913724       9.65709449       1.96620817      -1.28429810       3.61522094 
+Zr       9.21325029       4.43254570       9.60505617      -1.22913532       1.35172575      -1.44372506 
+Zr       3.96264723       9.06880273       5.03744155      -2.21750182       3.96050370      -2.51803229 
+Zr       9.02430172       9.54536432       4.76816138      -2.12401692      -1.19784372      -0.03848705 
+Zr       3.95905121       4.42872094       4.61914896      -0.97637813      -0.06854234      -0.84814170 
+Zr       9.07361511       4.38679906       4.47385079      -1.00225858      -1.03978447       0.33370809 
+Zr       6.41313218       6.84264561       9.67126295      -2.61571406      -0.75363991       0.98010704 
+Zr       1.21219622       7.00941986       9.85965215       0.89340174       0.41403326       2.24192692 
+Zr       6.50536093       1.77768229       9.86501950       0.39770973       1.27066033      -0.93350224 
+Zr       1.37809272       1.64471326       9.92718853       0.80064473       2.19303849       0.23298643 
+Zr       6.43610159       6.73952301       4.64060827      -0.41177765      -0.16618272      -0.90851971 
+Zr       1.17267577       6.89385524       4.16849078      -0.95858407      -0.05142285       3.10045357 
+Zr       6.38726622       1.74067530       4.60842668      -0.15676038       1.94591722       0.60174544 
+Zr       1.29856168       1.92369166       4.60185555       3.30127669       0.15554883       0.34123115 
+Zr       6.67275104       9.62729927       7.07345443      -2.08908582      -0.35342240       0.08847506 
+Zr       1.61313005       9.50977508       7.56587269      -0.81595445      -1.13196304      -3.16499073 
+Zr       6.66472311       4.11254600       7.26828999      -1.66566568       1.14742141       0.99901049 
+Zr       1.70920014       4.62936243       7.24036870      -0.70025119      -2.00205300      -2.68864433 
+Zr       6.31821480       9.42164496       2.38948580      -0.56336716      -2.91416854      -4.58314282 
+Zr       1.17181620       9.59743316       2.20821850       1.68922172      -0.52248122      -1.38857089 
+Zr       6.42009721       4.34460888       1.50302183      -3.20342294       1.27607132       1.76714122 
+Zr       1.42131547       4.27643251       1.85459733       0.48371235       0.05331694      -0.24928698 
+O       4.79399770       7.88181680       9.44020325      -0.28919837      -0.36976925      -2.73686575 
+O       0.03087194       8.07955169       7.90149519       0.98824861       1.69397666       2.62858716 
+O       5.80964267       2.54967000       8.18059493      -1.91565316       1.56084528      -3.78911443 
+O       0.53959480       3.04769888       8.03284286      -0.15321145      -0.06588545       0.76760618 
+O       5.07473213       7.98537204       3.37409038       1.53763008       0.90554308       3.96453349 
+O       0.10144945       8.20621033       3.14994728      -1.96201191      -0.57036807      -1.54654427 
+O       5.60299528       2.87038776       2.85591595      -1.43104346       0.29522308       0.84857366 
+O       0.05673032       3.23530190       2.94665632      -0.23138188      -1.98051938      -0.48486046 
+O       4.67759464       8.86701159       1.37073585      -0.69290965      -0.63515356      -0.14383699 
+O       9.75444508       8.26739775       0.33723003       1.96825568      -1.17134260       0.29847652 
+O       5.37300458       3.40659903       0.14487915      -2.12216008      -0.86229043      -1.78104925 
+O       0.10505575       3.08044179       0.13915038       0.96739324      -0.41136347       2.01087902 
+O       5.17852502       8.09024274       6.06046004       2.73358627      -2.31651741       1.12865149 
+O       9.91666454       8.08557126       5.34642123       2.52911239      -3.12277714       1.76662102 
+O       5.17345290       3.06808439       5.59668489       0.84236833      -1.30423875      -0.30847681 
+O       0.03794330       3.03949714       5.49304439       0.54829967      -0.21199492       0.25361794 
+O       7.70328936       7.81717166       8.75774364       3.01388302       6.21455338      -3.34250660 
+O       2.45312810       8.33775666       9.21555960      -0.94674452       1.82017478      -1.49331923 
+O       7.72210677       3.31590154       8.91797353       2.37739758      -0.50920866       0.81861584 
+O       3.56988047       3.48792788       8.05767041      -2.05939676       3.43326337       2.20173730 
+O       7.51088855       7.78218764       3.12301463       0.49497519       0.98796927       4.80026838 
+O       2.71139514       8.10541929       3.80611841      -0.50725827       0.55106064       1.15787442 
+O       7.94863348       2.73011038       3.84977810       1.09084112       1.19419301      -0.28040557 
+O       2.69291142       3.05934258       3.20827661       0.69089400       2.35712342       0.08192962 
+O       7.23869516       8.03869424       0.94463715      -1.05802022       0.18487119      -1.73711532 
+O       2.26429983       8.01492792       1.47715328      -1.65937409      -0.26290906      -0.75156097 
+O       7.55543387       2.82567697       0.92770050       3.43466502      -0.16936730       2.02254076 
+O       2.77558855       3.17046606       0.31666382      -1.25762430      -0.53817583       0.97395147 
+O       7.53706755       8.12795125       6.02770901       0.13873653      -0.43437476       0.02052115 
+O       2.88615496       8.31958445       6.51567104      -1.29608784      -0.19472829       0.57370313 
+O       8.01538641       3.13392813       6.45219728       1.39925277      -1.63657520      -1.92911296 
+O       2.62224056       3.20693758       5.90450097      -0.58008750       0.15367904      -1.49761912 
+O       5.24050510       0.67487692       8.74893339      -2.26732004      -5.24542126       0.43349669 
+O       0.17439660       0.45318205       8.73090745      -0.81876914       0.75664569       1.45065929 
+O       5.44161269       5.62298896       8.17795398      -0.98969061       0.27663686       2.70444670 
+O       0.45631349       5.66675333       8.41432197      -2.53249026      -0.28016516       1.28089220 
+O       5.07235710       0.59598626       3.51607853      -1.53545346      -2.26230342       1.40770465 
+O       0.02338095       0.53440071       3.79399463       0.39897996       1.49201622      -2.53339290 
+O       5.26930149       5.46371719       3.13326787      -1.71141147       0.12134565       3.20539791 
+O       0.14763246       5.47324723       3.23486311      -1.74248176       1.38452351      -0.19256076 
+O       5.40287394       0.89031292       0.99153730      -2.13549050      -0.33143015      -0.03783009 
+O       0.12038005       0.87985558       1.13925359      -1.51390221       0.00111174      -0.09959795 
+O       5.01427922       5.82590405       0.87558266       0.42880232       0.61927969      -1.54447320 
+O       9.95924676       5.68215490       0.64241945       2.20958532       0.02198305       0.43824270 
+O       5.15586580       0.41005536       6.14717960       1.50072208       0.43475314      -0.56093456 
+O      10.05927907       0.41058269       6.30299763       1.81370355      -0.81923222      -0.45523131 
+O       5.19448870       5.45963782       5.92152260      -0.14251460       1.18084797      -0.75558361 
+O       0.18778559       5.68085470       5.94292909       0.56836043      -1.24357935      -0.92764893 
+O       7.80862052       0.64220075       8.18009526       0.00082592      -0.78370231       2.44181872 
+O       2.49411022       0.95668892       8.08808394       0.48829609       1.07551220       4.84887144 
+O       7.98850905       5.62634825       8.19746924      -0.66453216      -2.23274125       0.31716407 
+O       2.75477112       5.89948182       8.36870527       0.16139063      -0.10291168      -0.01914666 
+O       7.50372841       0.45029111       3.32016726       1.96007713      -0.29438921      -0.12819526 
+O       2.29899941       0.91342505       2.96249314       0.91268860      -2.29690938       0.20192526 
+O       7.60757547       5.19594301       2.69929515       3.81900001       1.59200980       2.95637375 
+O       2.43956577       5.53724161       3.23277027       2.11124101       0.29804855      -0.58605741 
+O       7.73152168       0.41347883       0.65611161       2.32181615      -1.19215580      -0.87179740 
+O       2.16318182       0.20677226       0.52464921       3.70826527       0.02589931      -1.28119753 
+O       7.46468912       5.67838705       0.20960037       3.48320099      -3.54905315       2.72781241 
+O       2.74243694       5.95167681       0.58050135      -2.55078049      -1.85711692      -1.10797494 
+O       7.68129104       0.61870347       5.82367597      -0.66697062      -0.01078854       0.59963330 
+O       2.57163960       0.72472447       5.91079226      -0.24818576      -1.43154990      -3.37101382 
+O       7.59470816       5.51572479       5.70148617       1.88751977       0.54417599      -1.84495257 
+O       2.81792204       5.82875597       5.67687698      -0.42632956       0.14901498       1.56793513 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290107.2254 pbc="T T T"
+Zr       4.30315000       8.10933928       6.89216254       3.36176203       1.17023800       0.72153229 
+Zr       9.69324415       8.13988733       6.66250922      -0.67589592       0.84060417       1.78983581 
+Zr       4.31739882       2.95577479       6.56443116       4.43764038       1.21394931       0.09466880 
+Zr       9.54213592       3.33373058       6.49815066       1.79554253      -1.54550606       1.33736467 
+Zr       4.68350160       8.65971111       1.61600960      -2.31088349      -1.35767764       0.06226102 
+Zr       9.83909431       8.01901320       1.63713845      -1.64516169       5.65694491      -3.71912175 
+Zr       4.77117175       3.30947319       1.43730361      -3.44336207      -0.08929172      -0.43480114 
+Zr       9.56977306       3.13358588       1.17380036       0.67384022      -1.21208813      -0.31930158 
+Zr       4.89355333       0.82369107       9.37204002      -3.25466128      -3.95981356       2.28256076 
+Zr       9.87294488       0.58201355       9.03965840       0.02781588       0.70797134       0.21750952 
+Zr       4.64520304       5.64230047       9.19176370       2.63905915       2.23352423       0.25763974 
+Zr       9.59400484       5.67713264       9.36290823      -0.33981483      -0.08478975      -1.42748919 
+Zr       4.98402841       0.85137197       3.81331066       0.06121432      -3.69655541       0.63495798 
+Zr       9.88661361       0.60539239       3.97297347       0.47112463      -0.36444564       2.05873724 
+Zr       4.63226696       5.72822043       4.06055659       1.42654901      -0.50144729      -0.52316055 
+Zr       9.87796620       5.72343122       4.01318616       0.35618775      -0.71663974       0.39063878 
+Zr       6.99883381       8.29314823       9.25225927       4.82661900      -1.42431330      -2.52998048 
+Zr       2.01045909       7.85269240       9.35639152       0.23880373       2.87967952       2.86451397 
+Zr       7.22912452       3.31401751       8.88730616       0.11413075      -0.85429199       1.03771967 
+Zr       2.17677709       3.24591108       9.22756924      -2.14223463      -3.32434552      -0.57830155 
+Zr       7.28834764       8.39009018       4.12822549       1.42036777       4.67122603      -0.38692509 
+Zr       2.05164635       8.13550465       4.10674122       2.50086350       2.18109415      -1.68510043 
+Zr       7.54615591       3.35392936       3.87793830      -0.65433770      -1.88804024      -1.43820117 
+Zr       2.06242780       2.95625385       3.84349685       0.36354732       0.13309623      -0.97687352 
+Zr       6.99064130       0.64173872       6.79372222       1.35133341      -3.31066481      -0.40066367 
+Zr       2.17717418       0.49957049       6.46117181      -2.92015973      -2.96061249       0.22643547 
+Zr       7.17571224       5.74410675       6.24142916      -0.40595372       1.52501792       3.00222655 
+Zr       2.27752065       5.40123097       6.75900253      -2.81862786       0.35643688      -4.07582709 
+Zr       7.30057083       0.59316145       1.21901800      -4.11618330       0.37742205       3.87186685 
+Zr       1.90777598       0.50494665       1.56554572       1.49346609      -1.48127775      -2.99384911 
+Zr       7.21149444       5.96583389       1.58920155       2.34029667       2.47957565      -2.88816723 
+Zr       2.05971658       5.48435022       1.60181349       1.93644412       0.44940632      -0.70140415 
+O       6.04235367       9.36166114       7.98855796      -2.61325929       1.75746262      -1.87390174 
+O       0.67692697       9.65968925       7.41982921       2.29209238       1.36066286       1.79128697 
+O       6.20573441       4.29213661       7.35425127      -0.66380426      -0.76406790       0.12704204 
+O       0.83010473       4.28121593       7.62967573       2.69060435       1.77499134      -0.08852770 
+O       6.31619793       9.63385007       2.63718695      -0.96603393       1.15419537       1.75646937 
+O       0.88450718       9.23231125       2.65684642       3.09164523       3.10502606      -0.47622957 
+O       6.25631138       4.66995822       2.44082590      -2.38902419      -3.15153456       0.04410181 
+O       0.82473910       4.19075743       2.60189942       2.97788987       0.97208397      -0.91685535 
+O       5.98096498       9.44577898       0.07911620      -0.09406176      -0.64420129       1.10123468 
+O       1.13324241       9.63872104       9.97138998      -0.05765592      -1.37102820       1.27986428 
+O       5.55371802       3.86754469      10.20154904       2.71343807       3.05571365      -3.92666669 
+O       0.69834997       4.22127932      10.17649586      -0.24521999       1.97043973       1.72649592 
+O       5.53831207       9.43764600       5.43589235       1.64953347       0.36681946      -0.98943299 
+O       0.85086603       9.15278461       5.24848355      -2.11406801       1.70236700      -1.99156166 
+O       6.19364799       4.40775483       4.74367317      -4.04410019       0.23203555       1.73699162 
+O       0.71177176       3.99704730       5.05263539       0.10326657       1.33301365       0.02472141 
+O       8.63241023       9.39623297       8.17934659      -0.68498146       0.73519536       3.30146362 
+O       3.47117461       8.86519894       8.47951768       0.52065770       2.75293677      -0.91050528 
+O       8.74860107       4.69673599       7.71880079      -2.38376749      -1.04917190       0.44018740 
+O       3.55217562       4.33835002       7.83838672       0.47149149      -1.72170166       0.06682019 
+O       8.84301000       9.47046104       3.19154218      -3.32124326      -1.64129997      -0.70118198 
+O       3.51257468       9.65753118       3.18791030       0.88144471       0.11943839      -0.63424053 
+O       8.72772233       4.71283734       2.56170525      -0.52240110      -1.26308550      -0.02108762 
+O       3.81762912       4.41106269       2.70877722      -3.23061792       0.86066200      -0.94648238 
+O       8.87940621      10.14608035       0.78606296       6.53054991      -3.76483552      -3.36178455 
+O       3.70202871      10.03095301       0.49131515      -0.67256299       0.07613012       0.73796291 
+O       8.17343122       4.63343358      10.33095911      -1.64698066      -0.22432625       1.70173606 
+O       3.18775863       4.82863416      10.18557347      -1.94540678      -0.19930829       2.63066499 
+O       8.41249213       9.51271519       5.99142209      -1.40036642       0.12323059      -3.81480705 
+O       3.13438153       9.00821409       5.67277807      -1.26246562       1.69010641      -0.11266932 
+O       8.39737859       4.50749111       5.21706519       2.93917445      -0.68914053       0.12959331 
+O       3.21147362       4.18252817       4.97707889       0.79774013       0.05610872       3.18858188 
+O       5.70325334       1.80379295       7.99584555       0.79716205       3.04486606      -4.36600654 
+O       0.80911771       2.02888451       8.05673215       0.08738690      -0.78327833      -0.70703720 
+O       5.51860916       6.76050553       7.61986094       1.17103149      -0.39017924       0.47277589 
+O       0.42988204       7.01794448       8.41641922       1.63902419       1.66252987      -2.59824045 
+O       5.70756399       1.93324489       2.29750798       2.17339018      -1.50563458       1.63928231 
+O       0.72790340       1.68283374       2.68408450      -2.28200843       1.61312455       1.72480868 
+O       5.96599542       7.34593281       2.25412217       2.44195290      -1.30907673       0.01315529 
+O       0.89880145       7.12810981       2.72310789       2.16577070      -6.33473839       3.60446717 
+O       6.64646624       1.47477511      10.11672197      -1.84598119       2.66486076      -2.09359205 
+O       1.03989222       1.84770786       0.40019679      -0.57967257       1.55675051      -1.98701264 
+O       6.30879003       6.77305018      10.12269225      -1.83336927      -3.78197996       0.89946960 
+O       1.10738482       6.84869019       0.64209934      -0.01430328      -0.77075566      -3.72726810 
+O       6.66587809       1.72154481       5.19893614      -2.38485124       1.07234964      -1.98657684 
+O       1.28879847       1.51293545       5.01527238       0.70654019       0.21394463       1.33135101 
+O       6.40761060       6.88582321       4.58155001      -2.44112134      -3.74247070       2.64612871 
+O       1.23030865       6.70979555       5.15548590      -0.38864080      -2.65358436       2.63732296 
+O       8.41938088       1.85140372       7.57261813      -0.66943281       1.52725837      -1.06125385 
+O       3.20653357       1.73660994       7.53664041       1.08139243       1.00534964       1.76030671 
+O       8.26970563       7.08032080       7.60231600      -2.42246865      -1.38784016       0.49304292 
+O       2.94980618       6.64193550       8.12031337       1.27512963      -0.83495228      -0.77605692 
+O       8.14227787       2.04710918       2.26447172       1.60656087       2.58790830       1.56911325 
+O       3.12929371       1.80755289       2.39267524       1.75696030       2.44216688       1.57426082 
+O       8.63577991       7.10402986       2.70925791      -3.54124907      -2.50984580       1.67288551 
+O       3.76161164       7.20350497       2.96575632      -2.82739077      -0.45985811      -0.03409972 
+O       8.72173573       2.39116090       9.89002902       2.12950460      -0.67741287       0.62108778 
+O       3.65917238       2.30745676      10.15698760       0.72368639      -0.24766759      -0.21109108 
+O       8.75549133       7.33540509       0.04452085      -0.79533732      -0.38553703       0.13611662 
+O       3.66202081       7.27166378       0.31524318      -0.32792963      -0.76986817      -0.58334582 
+O       8.95916041       2.17979569       4.76418515       0.45459183       0.17548121       0.34882338 
+O       3.82574704       1.75544628       5.09591592      -1.80066228       0.27909785       0.19331518 
+O       8.82109479       6.81811288       5.23530616      -0.18355694       1.65133056      -0.37021303 
+O       3.85764760       6.46275304       5.66386870      -0.38294817       0.22835745       0.37349500 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.952 pbc="T T T"
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+Zr       1.69532346       1.66594743       5.09691606       0.79203199      -0.78369474      -1.07346374 
+Zr       6.65816716       6.35579820       5.23689644      -0.20971104      -0.25293644       0.66662861 
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+Zr       6.25949120       1.32094101      10.13807123       4.75907092      -1.78057512      -1.34763954 
+Zr       1.46816417       1.45329054       0.02838622      -1.41346594       3.75949351      -0.17276602 
+Zr       6.78465810       6.63180242       9.88555498       0.68554443      -0.82487537       2.41168015 
+Zr       1.48770263       6.85504158      10.21017671      -1.65721062      -1.15934224       2.08552856 
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+Zr       1.47514122       4.44282041       7.14916301       1.13744775      -1.44551578       1.21010370 
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+Zr       1.93138666       9.08452584       7.57679966      -2.84957993       1.46604650       2.90706724 
+Zr       6.49362845       3.82481629       2.39401999       1.35983862       1.81029660       1.49792996 
+Zr       1.59712189       4.25130201       2.42105872      -1.85361513       0.06641040       0.17861124 
+Zr       6.53352175       8.92902373       2.48957793       1.26613718       4.64446832       0.22624754 
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+Zr       9.56725558       1.45807337       7.54181778      -1.76720195       2.35523030       3.02259321 
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+Zr       9.41529021       6.71159733       7.78939686      -1.69919147       1.11363126      -0.98381715 
+Zr       4.01925923       6.44336592       7.61425031       2.27213323      -0.30354241      -1.71261219 
+Zr       8.95428421       1.25357536       2.33406530      -0.44110017       2.69440656       0.90872485 
+Zr       3.90159904       1.67073558       2.22281183       1.70012261      -3.44991408       1.89503134 
+Zr       8.95397358       6.28862958       2.47582950       2.28433754       1.86312971      -0.99542891 
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+Zr       9.08763560       3.64237381       4.85646004      -1.56163669       2.74675239       1.28395978 
+Zr       4.29735064       4.07405739       4.74422197       0.54525950      -0.05225873       3.05017421 
+Zr       9.19854116       9.08671115       5.05260884      -0.75356114      -2.00623137      -1.90116315 
+Zr       4.02755699       9.12216106       5.03481988       2.49883103       0.69725088      -0.37411042 
+Zr       8.99832047       3.93002023       0.00853502       0.49069040      -2.69323952      -0.69840716 
+Zr       4.16963143       3.84663318      10.09230911      -1.36447910       3.19632528      -0.41727941 
+Zr       9.07813746       9.27192017       0.03598941      -1.77510674      -1.24520425      -1.13300394 
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+O       3.12254294       3.26535639       6.45611032      -2.44993028      -1.87792149      -0.40983761 
+O       7.89482254       7.55572036       6.62703487      -0.16784676       0.55056399      -0.86989626 
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+O       2.67418200       2.84467147       1.21375578       1.75867197       0.33664491      -1.80570340 
+O       7.74779874       8.01693005       1.42689912       0.70208706      -2.58909968      -2.82144263 
+O       2.60327305       8.03392448       1.41135133       0.36336432      -1.18481157      -2.19066701 
+O       7.88625482       2.33639789       9.32757183      -0.65577074       2.17688080      -0.26934559 
+O       2.62009754       2.76106966       9.06412562       1.56793478       0.61447536       1.03587726 
+O       8.08101023       7.84062395       8.99907757       0.97312885      -0.02224470       0.12450154 
+O       3.04694613       7.77511518       8.92543275      -1.09391864       0.87988968       1.10691743 
+O       8.12793847       2.11514987       4.03858932       0.34857286      -0.70194008       0.12769023 
+O       3.02536560       2.82382532       3.49431110      -0.50411818      -0.98381383       3.04676123 
+O       7.79410854       7.06641863       3.89248563      -0.60522814       2.92660337       0.34860799 
+O       2.72998802       8.03860322       3.80385562      -0.37891469      -2.71857346       1.24772805 
+O       0.44219863       2.82539664       6.12695571      -0.26402521      -0.06190323       1.05651070 
+O       5.43929331       2.92493837       6.05255242       1.77690080      -1.86012971       2.97481856 
+O       0.23954107       8.00272517       6.23733001       1.51189711       0.43378329       2.06103080 
+O       5.55213239       7.94046326       5.92506359      -1.40439901      -0.00133842      -0.06853556 
+O       0.26170022       2.55911670       1.20046265      -1.75392965       1.02840134      -0.20812675 
+O       5.35992842       2.52502742       1.12679479      -2.92758334       1.30286981       0.02758279 
+O      10.05482233       7.70383192       0.98735978       2.23240493       0.15675992      -0.64823935 
+O       5.14149842       7.41072819       0.44710023      -1.67008466       1.19074899       3.58729969 
+O       0.01462780       3.19831002       8.80981293       0.62943823      -0.17366294      -1.41214590 
+O       5.38143045       2.53496876       8.62804464      -0.07108329       1.87547424       1.63598939 
+O       0.29204859       8.40250295       8.96302665       1.99651780      -1.30332306      -1.12902074 
+O       5.65491410       7.50586169       8.54264452      -0.35700713       1.69552503      -2.98608207 
+O       0.35223471       3.00391615       3.65241313       2.61276849      -0.91207039      -0.84675492 
+O       5.70354490       2.80911656       3.92374694      -1.23517173      -0.14404902      -2.03635897 
+O       0.17549278       7.87314211       3.73636441      -0.67032232       2.84236688      -2.37956515 
+O       4.97556363       8.32658881       3.41230591      -1.06610061      -3.90958705      -0.53776613 
+O       7.65632027       4.81776278       5.88804938       0.56487562      -0.32236792       0.20309330 
+O       3.06641166       5.72610894       5.89467543      -2.28174532      -0.55406019       1.64450141 
+O       8.47209125       0.07175637       6.40916636      -2.52900582       1.59379853       1.65453009 
+O       3.21872611       0.37387610       6.47083127      -1.53178676      -0.59660313      -2.56233229 
+O       7.88769978       5.48034134       1.03019137      -2.20171262      -0.92635725      -2.04558829 
+O       2.70445222       5.44430738       0.77138055       0.46018148       0.35338110       0.93492327 
+O       7.64826141       0.30651675       0.93993389       1.44634531       0.00538162       2.82985543 
+O       2.59878457       0.27627502       1.17085159       2.06626125       0.28758130       0.46194073 
+O       8.14132464       5.20621034       8.57520540       0.63544458       0.13510413       0.68238710 
+O       3.20906247       4.98727533       8.53210676      -0.28878854       0.15593556      -0.00038282 
+O       7.32474821      10.11813941       9.10455089       2.67054396      -1.96494104      -2.30577648 
+O       2.51277113       0.55504851       8.92641362       1.77211081      -4.60548356      -0.58623807 
+O       8.10787885       4.72265243       3.33810680       0.69466485      -1.66134527       0.99128745 
+O       3.06849815       5.21172918       3.70841602      -2.30713754       2.12288933      -4.50290882 
+O       8.43551122       9.60331394       3.26321790      -2.20849661       0.35776036       0.50860355 
+O       2.66081104       0.12463710       3.77535461       1.98069780       4.62034106       1.02568735 
+O      10.06581162       5.57998003       6.04257340       2.10267397      -1.37999083       2.06743686 
+O       5.43988688       5.28404609       6.63657089      -0.75014244       0.19139747       0.31889137 
+O       1.03111441       0.38861069       6.78415392      -2.76357210       2.26327373      -0.32534410 
+O       5.41644601       0.21054499       6.50657631       2.86639292       0.27656690      -0.13107884 
+O       0.20020391       5.16610786       1.03458741       1.73105049      -0.36540168       0.48210012 
+O       5.03792110       4.89070243       1.52704775      -2.17631097       0.53455873      -3.34704810 
+O       0.25564996       0.09944208       1.62825314      -1.60418837       0.08437595      -2.41354945 
+O       5.14666813      10.09158186       1.35206654      -0.57526491      -0.00941871      -1.05372388 
+O       0.75084622       5.57522996       8.66044965       0.05788479       2.33263808       0.66826242 
+O       5.72606988       5.08563229       9.23213844      -1.28681580      -2.49893006       0.42829990 
+O      10.03679165       0.73165398       9.47586497      -1.20203547      -1.51474635      -1.25802744 
+O       5.20546126       0.04289591       8.97790065      -4.09219545      -0.33023899       0.63620805 
+O       0.47588679       5.59883285       3.67505513       0.61135729      -1.58474477      -1.55346802 
+O       5.61748918       5.27962574       3.70340324      -0.59990749       2.88540436       2.38591590 
+O       0.28066661       0.45310870       4.41501339       0.30623979      -0.09128069      -1.06473459 
+O       5.60929875       0.49616910       3.89028299      -0.11999854      -1.40158978       0.39213345 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290108.92167 pbc="T T T"
+Zr       2.64342369       4.67916221       8.04892687       1.76848611       0.42822582       2.60900382 
+Zr       7.81063093       4.78778359       8.20825216      -1.36128706       3.79256284      -1.25104543 
+Zr       2.70409451       9.96619684       8.20177874      -0.57724202      -0.23541586      -0.97207953 
+Zr       8.09860061       0.04468107       8.13237364      -2.65853784      -3.35409052      -0.12944107 
+Zr       2.40414067       4.95756588       2.55617164       9.12916381      -2.47382988       1.11966095 
+Zr       7.71603941       4.68715253       2.81209151      -0.01197793       0.11817297       2.25248413 
+Zr       2.77515900       9.94855619       2.82173325       0.48120034       0.46169602       0.33655795 
+Zr       7.91623736       9.95900857       2.82678672       1.34030439       2.35100162       3.01210515 
+Zr       3.02237684       7.53050783       0.38284718      -1.81437988      -2.22567503      -1.02929637 
+Zr       7.68286431       7.42750230       0.64236222      -0.24849652       0.88291559      -3.79500560 
+Zr       2.92827926       2.18459354       0.10273916      -2.49180526       1.92961529       2.28333588 
+Zr       7.82928897       2.26184500       0.38718602       0.96955213      -0.50085644       0.52424608 
+Zr       3.16289464       7.62400441       5.85431267      -1.65504071      -3.84425600      -3.04801620 
+Zr       7.76272901       7.44348041       5.62970979       4.92524704       0.09217193       0.86086526 
+Zr       2.65395299       2.50642314       5.52793853       5.58714452      -5.16634476       1.38435216 
+Zr       7.89586890       2.39793340       5.40091965       0.81735309      -0.78523748      -1.57654981 
+Zr       5.55088313       4.66040504       0.28823015      -1.98872034       2.38129915      -0.33541579 
+Zr      10.08792542       4.98109112       0.36320237       3.49794741       1.92746848      -2.13695493 
+Zr       5.44532290      10.06148672       0.39831840      -1.84821646       0.62020144       0.34207285 
+Zr       0.18963630       9.73212261       0.38155387      -0.05699493       0.23233438       1.30283320 
+Zr       5.35008477       5.09769319       5.66477222      -1.43561529      -1.24338199      -1.04202535 
+Zr       0.32685660       4.84926876       5.61039830      -0.80705494       1.28713257       0.90445317 
+Zr       5.47892679      10.07495472       5.48065117      -3.19778616       3.69720662      -0.19536244 
+Zr       0.64332265       9.67104881       5.53294038      -5.84638151      -2.70526862      -2.69114880 
+Zr       5.37434223       7.67217092       8.28477090       0.89501447      -3.35038298       1.97691698 
+Zr       0.19064010       7.37547405       8.25756265      -2.54169282       1.04646085      -1.61063720 
+Zr       5.22763248       2.24333173       7.96681323      -0.82396165       1.27477180      -1.20837830 
+Zr       0.04114602       2.36709753       8.22058781       2.31848770       1.56419019      -0.24653978 
+Zr       5.15332728       7.37414175       2.97545605      -1.19415320      -1.16581848       0.97689034 
+Zr       0.11469238       7.13371711       2.98430740       0.86192046       2.39728223       2.68314112 
+Zr       4.86377871       2.54975882       3.24526327       1.33837078       0.81191420      -1.55332631 
+Zr       0.43050007       2.20983840       3.03219790      -0.60640305      -1.12174029      -0.38258103 
+O       4.53004537       6.23126612       9.53421252      -3.36848434      -0.63104817       2.58219533 
+O       8.94357753       6.40834750       9.47758964       1.54862022       0.08915234       2.19476640 
+O       3.90386648       0.89941886       9.36410585       1.50394788      -0.61827279      -0.34541687 
+O       9.52871916       1.21323824       9.64226192      -4.39608548      -0.31269862       1.48036704 
+O       3.77537887       6.43256262       4.41883053       2.22098646      -0.98293672      -0.56538933 
+O       9.20895808       6.01449056       4.43202293      -1.82573772       0.05016461      -0.12533692 
+O       3.59882289       1.10129779       4.16027616       0.40019997       0.72753712       0.28987654 
+O       9.01409563       1.17510041       4.35119406      -1.42077516      -1.75966313       1.73703445 
+O       3.96950968       6.28924354       1.66272047       1.21144109       1.47670408       1.56011872 
+O       8.84449384       6.28159153       1.86510111       2.78758300      -2.23595865       0.14023944 
+O       4.36457242       1.28661183       1.73263298      -1.64641789      -0.78783080      -1.94165488 
+O       9.23564996       1.44980824       1.82486313      -1.40476651      -2.26558762      -1.11002459 
+O       4.53082296       6.24235659       7.11183576      -1.73196207      -0.56179627      -1.95348597 
+O       9.45135267       6.21054377       6.83608626       0.11418663      -0.52275351       0.57341549 
+O       4.19950543       1.10138500       6.56854907      -1.01477366       0.34496355       2.58864167 
+O       9.30844598       1.02444091       6.99930118       0.71194143       1.57921432      -1.07873894 
+O       6.73691703       6.08914435       9.33331133       0.24462024      -0.51393102      -0.54725548 
+O       1.07444854       5.86069608       8.85541182       1.96150835      -1.23442506       2.19369190 
+O       6.24441241       1.00572515       9.13948934       2.62275642       0.49645959       1.77878252 
+O       1.50947849       1.17614568       9.14212366       1.99138254      -1.39654283      -0.16390890 
+O       6.35223016       5.85546523       3.96129476      -0.38525500       3.21741060      -0.02147229 
+O       1.32555630       5.36760403       3.91801666      -2.68621231       1.35632643       2.45159478 
+O       6.15920128       0.97832933       3.81386491       1.60748053      -0.43482151       1.55368213 
+O       1.35812550       0.62932182       3.98062247      -0.62859986      -0.64901346      -0.72239661 
+O       6.69109268       5.93905220       1.51902182      -3.13228388       0.57028223      -0.05171412 
+O       1.50164630       6.19300447       1.57340610      -3.64616090       0.65811743      -4.52478312 
+O       7.00452977       0.69654573       1.21230023       0.55627625       0.88583948      -0.03466857 
+O       1.51183818       1.09758297       1.36462428       1.44507585      -2.08026964       0.01017034 
+O       7.04058014       5.85887811       6.56692809       0.03787276       1.85339321      -0.85711149 
+O       1.89661368       5.72070219       6.57418974       0.26414416       0.62870842      -1.57473535 
+O       6.54868574       0.98509024       6.92232724       2.58194353       1.54379104      -2.89356851 
+O       1.80209606       0.55402847       6.57688537       1.28819885       3.74144246       0.54371625 
+O       3.78075698       8.45645241       9.17483256      -0.34410401       1.44322732       0.44743508 
+O       8.67874373       8.96774399       9.62527007       3.30446553      -0.48619767       0.16145845 
+O       4.26982770       3.56886172       9.41002209      -0.53840386      -1.04308455       0.05793507 
+O       9.29154926       3.96104227       9.15290635       1.44252514      -2.18529395      -0.82223347 
+O       4.02473532       8.84850165       4.07405385       0.39987560      -0.25224435      -0.00378650 
+O       9.14776278       8.64558135       4.12780820      -1.05769344      -0.32091177       0.36628909 
+O       3.57368550       3.81759898       4.20131075      -0.04240020      -0.04608989       0.99722099 
+O       8.96309558       3.26802845       3.53813861      -0.69247903       2.66947303       1.47442481 
+O       3.89886808       8.92572548       1.42823485       0.82688562       0.19803386       0.27941947 
+O       8.99072214       8.63544527       1.72925064       0.64200690       1.23455110      -2.19598049 
+O       4.31245109       4.06112563       1.85128131      -0.53642059      -1.64047054      -1.36200188 
+O       8.62398091       4.04246343       0.97958235      -0.19176690      -0.48549107       2.13093443 
+O       4.38015518       8.68055122       6.83882526       0.37107705       2.81041334      -0.25425150 
+O       8.99528788       8.83847002       6.61853826       1.51159430      -0.34170823       0.58973912 
+O       3.73442053       3.41978392       6.81697745       3.49483702       3.00199542       1.53433616 
+O       9.19705465       3.46682328       6.72752748      -2.78673793       0.62417933      -2.02655678 
+O       6.44735654       8.73563652       9.85259538      -1.39666635      -2.41717468       0.44334649 
+O       1.32054474       8.50695190       9.68028754       0.06273287       1.26162067      -1.57867206 
+O       6.83483733       3.54671744       9.51719530      -0.46461311      -0.86142548      -0.46224473 
+O       1.69938242       3.56088830       9.79173024      -0.37271039       1.11181454      -0.31728068 
+O       6.38297238       8.60538605       4.87131895       2.01068027      -3.93135174      -2.58655094 
+O       1.47399472       8.01600071       4.36836058       0.52719407       1.36949320       0.15199353 
+O       6.33272437       3.54590176       4.36149087       1.52383075      -1.00793531       2.33714781 
+O       1.09013075       2.89006836       4.88883889      -6.31744138       2.85563018      -2.15344720 
+O       6.37439248       8.86576052       2.09384494      -1.12373908      -3.50453403       0.48197818 
+O       1.27966537       8.38416563       1.64280319       1.11647292       4.10007770       0.65456865 
+O       6.56053889       3.26965915       1.90879494      -0.71662689      -0.78294022      -1.65327635 
+O       1.39012591       3.51674106       1.81540392      -1.44210848      -0.36192583      -0.81819546 
+O       6.88205648       8.64739823       7.48095951       1.13911802       0.21431320      -2.20766515 
+O       1.61937639       8.45625686       6.82010821      -0.57345020      -1.20404212       3.81363814 
+O       6.16119650       3.97408923       7.14572070       0.39718543      -3.71233510       0.71102736 
+O       1.49554284       3.32420315       7.24949807      -0.75021571       0.33405088      -0.72249575 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.16773 pbc="T T T"
+Zr       5.57217344       9.75830010       5.70691584       3.10031403       2.56309186      -2.74369097 
+Zr       0.03620243      10.09612925       5.87662977       5.79883728       1.72247926      -1.13435358 
+Zr       5.34465937       4.68307331       6.14278520       4.05133105       1.12911364      -1.46105753 
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+Zr       0.45780704       9.79610079       0.70639761      -0.41776350       0.04237091       0.26744462 
+Zr       5.69297532       4.88199539       0.64233385      -4.12306423      -1.99753636       0.54609939 
+Zr       0.60788367       4.78362201       0.85064006       1.29304347       1.09786891      -0.88593728 
+Zr       5.61259129       2.16469841       8.68604522       1.00914588       0.96133394      -1.28912533 
+Zr       0.58033466       2.36529127       8.78797162      -0.22882900      -0.97094116      -3.17228529 
+Zr       5.88869282       7.24802456       8.45926444      -3.17168814      -0.44778002      -1.44463898 
+Zr       0.42834798       7.46468160       8.51763127       2.34490331       2.14836445      -3.44536067 
+Zr       5.64448266       2.26632527       3.12187723      -1.25579013      -2.71829369       1.92554470 
+Zr       0.57384290       2.27004654       3.16691859       2.68342551       0.71747532       1.17625014 
+Zr       5.79446649       7.15825004       3.35356651       0.94224547       1.78304699      -0.91816579 
+Zr       0.95159678       7.29307213       3.35221764      -3.77805736      -0.67060566       1.01124593 
+Zr       7.96812003       9.93289392       8.37867811       0.22434761       1.12724398      -2.25342845 
+Zr       3.08318463       9.94401879       8.29588641      -2.01062477      -0.39364843       0.66451237 
+Zr       8.24610521       5.02562929       8.12203802      -0.75016414      -2.29854146       1.70614572 
+Zr       2.63628416       4.87070412       8.34401453       4.01445665      -1.50657328      -3.60887134 
+Zr       8.20796416       9.80616793       3.20080789      -1.24216014      -0.29189120       0.55614514 
+Zr       2.92812966       9.95202003       3.13195468       1.57955850      -0.22431015       2.05284959 
+Zr       8.26141340       4.78142345       3.06889172      -4.22653465       4.15223392       1.83249598 
+Zr       3.26818010       4.79078207       3.13401044      -2.70910047      -1.18923460      -0.16856507 
+Zr       8.20155395       2.53554208       5.75379497      -2.53643209      -0.89416146       0.10223118 
+Zr       3.00945209       2.13932899       6.05491640      -3.23644302      -1.94225664      -3.67323818 
+Zr       8.22598433       7.30198557       5.69054946      -2.63820616       1.66725523       0.08300429 
+Zr       3.32314224       7.35043981       5.78567808      -3.37395312       1.35323532       1.41381803 
+Zr       8.24409299       2.28834379       0.78003345      -2.30460060      -0.85766428      -1.94350406 
+Zr       3.34219868       2.26786825       0.44877077      -5.09077503       2.75123656       2.26446727 
+Zr       8.23555449       7.10123743       0.36750570      -1.53093309       1.62973525       5.62773832 
+Zr       3.10315046       7.49251494       0.35173391       2.20978728      -0.58525284       1.09909409 
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+O       1.64062805       0.96150845       7.25492284      -0.17383512      -0.17199043      -2.37574568 
+O       6.64728574       6.03203526       7.15596469       1.73738930      -0.69725211      -1.64890873 
+O       1.71464203       6.28624034       6.76068863      -0.44335460      -3.55286057       2.14624252 
+O       7.00182248       0.88237056       2.06664004      -1.48852936       1.99094953      -2.27655450 
+O       1.68424716       0.87106578       1.79966660       1.23093064       1.28194551       1.30689637 
+O       6.96700907       5.84276613       1.66076475       1.07960847       3.87863246       2.37241782 
+O       1.61517513       5.76981797       2.26353759       1.17664249      -0.00873061      -1.32893366 
+O       6.95360244       1.02866355       9.65509010       1.27755415      -1.50237347       0.40427327 
+O       1.81984543       0.98460714       9.62165144       1.64059718       0.77007444       0.84643500 
+O       6.99108420       5.78154713       9.75681877       3.64059080       1.92854619      -4.06165286 
+O       1.82416533       6.19070545       9.51205701      -1.14628548       1.10115725       2.11228964 
+O       6.88640880       1.24122015       4.56044324      -0.03148718      -0.00088247      -1.90920069 
+O       1.76549920       1.06829592       4.41455350      -0.10213996      -0.51997356      -1.32776731 
+O       7.34560778       6.19514867       4.33638282      -1.31881372      -0.19623583      -2.52117448 
+O       2.27450586       6.15269005       4.59475851       0.67297091      -0.93677929      -1.92249923 
+O       9.12385374       1.46958096       7.47145969       0.10775536      -1.25986779      -0.49429947 
+O       4.14260284       1.35306217       7.38480747       0.13659253      -1.97235821       1.59423965 
+O       9.24678121       6.51091782       7.21456185       0.92508420      -1.13724100       3.32188158 
+O       4.21814856       6.19159391       7.44982614      -0.96058639      -0.05231974      -1.22285317 
+O       9.33494290       1.03365416       2.26394799       0.94070320       0.76574801      -0.97122654 
+O       4.35146371       0.92031128       1.90354618      -0.40763520       0.53889679       2.46218348 
+O       9.41973348       6.23468413       1.97287817      -0.52776099       0.04439206      -0.75649260 
+O       4.10398373       6.30259959       2.01759716       1.12454682      -1.30132410       1.01729332 
+O       9.65305264       1.20508654      10.00454438      -2.63107721      -0.59663306       2.52208699 
+O       4.44241406       1.10617189      10.02824920       3.22291538      -3.62136136      -3.58280052 
+O       9.46634311       6.16854150       9.66507908       1.90405690      -1.42003829      -0.73996468 
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+O       9.62949938       1.41983572       4.76679503      -1.70740046      -0.84044962       0.66384054 
+O       4.14702343       0.80816289       4.86509209       0.19072161       0.69843261      -0.55198437 
+O       9.60576967       6.11249905       4.93623380       1.37752074       0.84362089      -3.18096150 
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+O       6.50847448       3.66931241       7.82314924       2.03215436       0.98000914      -2.42228738 
+O       1.57057144       3.58043558       7.15618874       1.68084048      -0.42403683       1.99858757 
+O       6.98637773       8.40093686       7.12387805       0.36672554       1.62736222       0.90264969 
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+O       1.85995127       3.48570422       1.92068838      -0.93708616      -1.61698747      -0.33002478 
+O       7.05577442       8.68028170       2.03537837      -2.79393742      -2.48299631      -1.55045011 
+O       1.81201374       8.26170213       1.84274123       1.25110146       1.50260793       0.36018370 
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+O       1.92065693       3.62406193       9.82123911      -1.75590468      -0.16530675       0.09951937 
+O       6.87477063       8.34692122       9.74097099       2.76422595       1.17971697       1.02215279 
+O       1.78880101       8.71021987       9.99535211       0.83914416      -0.39863795      -2.50064281 
+O       7.01343398       4.02963174       4.92743020      -0.59975433      -1.89113294       1.69580611 
+O       1.67244661       3.61981589       4.34782186       0.25840598       0.91743421       1.70623444 
+O       6.78363091       8.45088983       4.54093178       0.47872367       2.08438690       0.90284037 
+O       1.77697307       8.58506768       4.52767752       1.03156742       1.56546407       0.58452723 
+O       9.41084170       3.79420473       6.86902939      -2.39690626       0.90190958      -0.12512914 
+O       4.09453239       3.58012392       6.67130991      -1.00371813       1.77110682       2.07515117 
+O       9.45697428       9.05938295       7.16678971      -1.36077092      -2.48182262       2.68407835 
+O       4.51136666       9.00736350       7.03003161      -2.33912781      -2.72922394       0.83173472 
+O       9.32405162       3.80242661       1.69197613      -0.11142888      -3.99377136      -1.12982689 
+O       4.27622940       3.45290473       1.67717477       0.90356105       1.52619975       0.34306620 
+O       9.40282663       8.64933347       1.93043420       1.03547755       1.01372425      -0.69171684 
+O       4.19290178       8.66452207       1.48732866      -0.42044258      -0.09148129       2.19846257 
+O       9.27953719       3.77383748       9.48157246       0.32269102      -0.52046238       0.81840154 
+O       4.29447381       3.66145777       9.21796354      -0.89780340      -0.23342834       1.65159720 
+O       9.57831463       8.84277106       9.53902957      -2.48483528      -0.95288029       0.78204326 
+O       4.52922228       8.82569737       9.49527064      -2.26363642      -1.67975665      -2.05822415 
+O       9.32121906       3.74182219       4.17512793       2.50760841      -3.01734112       2.46208669 
+O       4.37702890       3.54924788       4.28800048       0.67889262       0.05624006       0.50286371 
+O       9.22282167       8.66084783       4.66999127       1.82812424       2.07555499      -1.35160124 
+O       4.55049490       8.69627782       4.12729925      -1.94076002      -1.03895946      -0.28030331 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290113.38731 pbc="T T T"
+Zr       5.80490699       0.56514221       5.43863871      -0.54397347      -1.71253074      -0.60544595 
+Zr       1.01887033       0.53698546       5.30105448      -0.55748185       0.94955938      -1.17840270 
+Zr       6.19124180       5.65694100       5.13669965      -2.12640148      -1.13622274       2.74456497 
+Zr       0.96390986       5.44219159       6.01485532      -4.21778254      -0.36777890      -2.37803996 
+Zr       6.05951216       0.39338523       0.29368829       0.64808409       0.15972836       2.47552220 
+Zr       0.88000943       0.48321919       0.45266045      -0.87954004       0.72278163      -1.72981833 
+Zr       6.20201135       5.47417086       0.53943027      -0.10938795       0.53529936       0.83520289 
+Zr       0.80406242       5.72399536       0.36972065       2.73042457      -2.14281822       1.34912008 
+Zr       5.73498991       2.92041626       7.95424447       2.42883265      -0.61234197      -0.21025320 
+Zr       0.85973970       2.63613444       8.11719143      -0.23080896       3.26884433      -1.36689441 
+Zr       6.26717822       8.07446689       7.65702623      -3.87331930      -2.76541580       3.25069724 
+Zr       1.00879305       8.04292315       8.12432180      -0.19923870       2.02034693      -0.06370525 
+Zr       6.03656232       3.09058387       2.82879021       1.39056336       0.64818163       1.27582969 
+Zr       0.86806957       3.40387615       2.99011035       1.74567646      -4.82280578       2.00728303 
+Zr       5.97319289       8.26055030       2.93516940       1.29423583      -2.80777647      -0.68135027 
+Zr       1.43906449       8.25051088       2.49581937      -3.33292961      -2.99618015       5.47948940 
+Zr       8.48218683       0.53177607       8.01055369       1.12460414      -0.82810220       1.77256213 
+Zr       3.54287219       0.27235353       8.41065553      -1.59087632      -1.97628896      -1.73526976 
+Zr       8.19069481       5.40753939       8.10708502       2.98206391      -0.99899567      -1.00098822 
+Zr       3.49915367       5.51426013       8.14074758       2.23695301       0.16934221      -0.98492868 
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+Zr       3.63791036       0.50381790       2.84172188      -4.00776103       0.50556230       0.67879992 
+Zr       8.73842530       5.66794340       2.97283628      -0.88183431       0.01229762       2.33415300 
+Zr       3.39996723       5.65811992       3.02578646       1.75183128       0.72292502       0.40671092 
+Zr       8.47982111       2.88582565       5.55309419       1.30099674       1.61724374      -0.49916168 
+Zr       3.39782117       3.06340402       5.60885285       0.50980883      -0.31993610      -1.56942495 
+Zr       8.72371292       8.19091063       5.33255626       0.88101573      -1.84272637       1.35585325 
+Zr       3.28509727       7.95742459       5.49602499       0.89661064       1.19117537      -0.97539790 
+Zr       8.70764830       3.29940381       0.32082913      -0.77105418      -2.20395661       0.78854889 
+Zr       3.36704934       2.97621089       0.31611025      -1.96717510       1.89573862       0.86487254 
+Zr       8.52802566       8.09938081       0.16128658       0.46939663       0.72449439       1.75029087 
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+O       7.36288606       1.36985677       6.41951164      -0.91257649       1.01662571      -0.70235893 
+O       2.34831280       1.56084660       6.53820580      -2.12322926       0.56433044       0.44473647 
+O       7.64895729       6.47908567       6.43162765      -0.91950949       1.67868897       1.27643121 
+O       2.36312395       6.61487198       6.58244072       0.35603049       0.31900665       2.51042929 
+O       7.38042068       1.83017855       1.48106769      -0.24161314       0.60981528      -2.42562428 
+O       2.08253625       1.71385006       1.58888130       3.81720268       0.90203878      -1.58665909 
+O       7.42368360       6.82092277       1.37659809       2.30305903       1.55395241       0.06532343 
+O       2.42163992       6.82622903       1.30071733      -0.65864632      -0.70581058       3.03166530 
+O       7.16872858       1.64727859       8.88347672      -2.50804110       0.24004792       1.37091812 
+O       1.78148376       1.39250835       9.18887678       4.18812322      -1.49472002       1.13361928 
+O       7.45351331       6.92132073       9.16001604      -0.52154545       0.84166235       0.09908434 
+O       2.20270637       6.49012230       9.32060270       1.32873722       0.61322912      -2.39500498 
+O       7.65189361       1.99565861       4.03433899      -4.66591490      -0.98786354      -0.79860318 
+O       2.32028794       1.82856762       3.88687097       0.05011180      -0.72807947       1.32517208 
+O       7.16167746       6.89717435       3.88505359       2.20156354      -0.23142101      -0.97768637 
+O       2.20424006       6.93281350       4.08806132      -1.16575393      -0.72414291      -1.97056584 
+O       9.91917172       1.42811647       6.83533443      -0.76965964       0.13693037      -0.79294767 
+O       4.56010310       1.57474012       6.97653861       2.15911405      -0.42670311       0.60944994 
+O      10.00771468       6.52574766       7.54907924      -0.05552579      -0.68616660      -1.12025441 
+O       4.98446269       6.67363366       7.09471760      -0.93126788      -1.06411917       1.36680539 
+O      10.04043728       1.90741632       1.55870126      -1.93496209      -0.41842173       0.80636234 
+O       5.08286876       1.40694992       2.10258295       0.57448227       0.88257177      -1.89076552 
+O       0.28723541       6.65953193       2.22348895      -3.26343396      -1.86003767      -0.64475441 
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+O       9.55356276       1.84396573       9.50942005       0.53391797       0.91102845      -1.06965584 
+O       4.56281902       1.43084438       9.85359594      -0.87630633      -0.01782798      -0.90124831 
+O       0.13091266       7.26365472       9.86309004      -1.41847964       1.40574795       0.49535518 
+O       4.88881391       6.39453335       9.94994554      -2.21056239      -0.69649645      -3.64856155 
+O       9.88758247       1.77183314       4.17774114       2.43582995      -0.46382441       1.84283733 
+O       4.69437149       2.00058746       4.39467802       1.89010231      -1.86315119       0.42268185 
+O       9.61285711       6.39934815       4.84425056       0.19046612       1.92758984      -0.63330554 
+O       4.60832731       6.73566138       4.65170539      -0.08314995       0.88669743      -1.35825375 
+O       7.30565350       3.85920950       7.21232225       0.64210195      -0.47300314      -1.92503326 
+O       2.29986826       4.26910938       7.04477358       0.00762799      -2.47075867       0.60244243 
+O       7.60979529       9.09469958       6.90750556       2.61826749       1.34354652       0.14214382 
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+O       2.36607208       4.46571071       1.86392643      -1.19933127      -1.87463524      -1.90945771 
+O       7.58542300       9.35960985       1.75599464      -2.84418776      -1.86658675       0.10342108 
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+O       2.37886293       9.26885283       9.53130449      -0.44965929      -0.96890765      -0.77990712 
+O       7.33502472       4.32338137       4.40816964       0.99083119      -1.48327309       0.33268176 
+O       2.33865449       4.36874214       4.34966002      -1.27345946      -0.26044808       2.17371472 
+O       7.16647858       9.17385505       4.62619282      -3.52480409       2.61137047      -2.21410810 
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+O       5.02026523       4.30632244       6.47907359      -2.17616126      -1.72389754      -0.26416206 
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+O      10.03584882       9.18448098       1.31364529      -0.49508346      -0.27783246       0.98588704 
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+O       9.60963103       4.88784540       9.61728509      -2.62086950      -1.13135694       0.01801718 
+O       4.36186822       3.73725384       8.95542795      -2.01161135       1.40425896       1.49320743 
+O       9.87360898       9.60020563       9.10225535       0.30215783      -1.27635255      -0.44602237 
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+O       4.60591577       9.30149931       3.84865897       1.01198671       0.98210458       2.93207189 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290106.59647 pbc="T T T"
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+Zr       9.26850608       7.69444099       1.14326321      -0.75221000      -3.58535337       3.35057887 
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+Zr       8.95844128       2.74747630       6.45077106       1.28448500       3.36581331       1.23717074 
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+Zr       9.24770457       8.08530415       6.49673403       1.27171295       0.40590855      -1.10799548 
+Zr       4.30086993       5.10842474       9.09314452      -4.07251912      -0.93576308       0.54790791 
+Zr       9.38421696       5.44530902       8.95137893      -3.26357808      -1.41931033      -2.18257407 
+Zr       4.04552795      10.13614528       9.62955267      -2.91613204       0.21588848      -3.00172138 
+Zr       9.19927923       0.17401797       9.17793097       2.65622831      -1.06981593      -0.48238582 
+Zr       3.99613522       5.60516503       3.52512435      -3.12725355      -3.55620752       2.50426751 
+Zr       9.31528114       5.34153261       4.05225181      -4.32406339       0.98279166      -0.70294099 
+Zr       3.88191324       0.37709150       3.95123646       0.67800169      -1.35591621       0.37838559 
+Zr       9.02171943       0.34347420       3.97802258       0.21966813      -2.81522467      -0.05709423 
+O       3.43426326       3.70711508       0.10604469      -2.11303361       0.90658421      -0.33783985 
+O       8.24853293       4.20039964       0.13186498       0.73322950      -1.77993502       0.12172980 
+O       3.02091470       8.60806205       0.28550209       1.33679846       2.12178829       2.25675299 
+O       8.33669402       9.15732270       0.32259159      -2.17653367       1.70086492      -1.37779858 
+O       2.85219439       4.60591717       5.12926701       1.15916392      -1.38603910       0.68649129 
+O       7.98985103       4.39543567       5.50450811       4.27707073      -2.23010863      -2.14948216 
+O       2.95305713       9.29422874       5.37732804      -3.38277930       3.24265552       1.52664927 
+O       7.94126739       9.38122510       5.62046876       0.98647887      -0.49263255      -3.36163802 
+O       2.24158502       4.13400988       2.80053852       2.62988310      -0.31039084      -0.73345794 
+O       7.62140558       3.88399562       2.81476240       1.29414311       3.33881170      -0.91304501 
+O       2.38365745       9.39280600       3.12849758       2.45289507       1.78158853      -2.55824936 
+O       7.95643736       9.33657204       2.71130747      -2.99605157      -0.23434058       1.96679316 
+O       2.67765417       4.05347069       7.90876479       1.31950228       1.99238483      -0.06432787 
+O       7.62140801       4.28392755       7.99221991       1.66543355       0.02899345      -0.17300299 
+O       2.28653304       9.47517388       8.64145977       1.71519680       1.50094383      -3.29363413 
+O       7.62514640       9.59323878       8.21677067       1.05380675      -1.43544917      -0.17873952 
+O       5.70384853       3.65104229       0.19524437       1.29472851       0.99808644      -0.44291198 
+O       0.67087786       3.61610910       0.26411258       0.22023288       1.84442765       1.00192196 
+O       5.51525249       9.03296331      10.30868569       2.52782859      -1.91490041      -0.48415913 
+O       0.46822616       8.71378227      10.30265322      -0.48473633       2.07878017      -0.19897793 
+O       5.48046181       3.83154529       5.18312039       0.50536020      -0.82958118      -0.02294450 
+O       0.34401452       4.58365896       5.42735655      -2.40102332      -2.23249444      -1.75993386 
+O       5.15063226       9.16567620       5.02464501       1.93680616      -1.37039516       0.12736374 
+O       0.30332269       9.32509468       5.22273077      -0.04033673       1.36039385      -3.03024977 
+O       5.00426072       3.95512208       2.57681629       0.07106602       0.10879690       0.15684686 
+O       0.05472471       4.02196050       2.90551313      -0.92598303      -2.06659084      -2.19644245 
+O       5.43664010       9.16776263       2.41508186       0.30347868      -0.72811145       1.05432469 
+O       0.04655902       9.05074809       2.55586317       0.09579590      -0.50503754      -1.06442353 
+O       5.27470780       3.93231168       7.68875019       0.26489124      -1.21832975       1.20322454 
+O       0.34290514       4.10101985       7.97348741      -1.63909599       2.17424305      -1.62590044 
+O       5.49436523       8.78968395       7.45483428      -1.70953320      -3.14973478       1.00427221 
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+O       7.68259019       6.56161714       0.17826099       1.63566629       1.74959044      -2.17761792 
+O       2.62183841       1.14995764       0.26310513      -0.47153982      -0.36873081      -0.15601142 
+O       7.67990206       1.21219993       9.95182218      -1.72280436       3.15720083       0.25580931 
+O       2.52807184       6.88691941       4.85954264       1.78392200      -0.65966386       2.45453014 
+O       7.37741405       6.81163139       5.57717955       1.40470208       3.64161290      -1.74667682 
+O       3.18425236       1.81943656       5.17893408      -1.30320282      -0.58886829       0.40981420 
+O       8.15029152       2.07353361       4.69905261       1.95287644      -1.50124346       0.29027655 
+O       3.15725592       6.87422980       2.33182512       0.42931132      -0.57055545       0.83003224 
+O       7.86379858       6.62291467       2.57916444       3.08036377       0.35182559       0.97874366 
+O       2.81717939       1.43602370       2.74156031      -1.05820982       2.66264455      -1.25709390 
+O       7.75000056       1.79325146       2.18756630       0.33927011      -2.60190601      -0.75077949 
+O       3.29955272       6.79707165       7.90716129       0.25939833      -0.31466796      -1.22422750 
+O       8.38542932       6.99943369       7.89512954      -0.77412403      -1.70302159       2.30289323 
+O       2.54470144       1.61704302       7.75430519       3.11301255       1.79607141       1.78659343 
+O       7.47807150       1.72318484       7.01854055      -1.41400348       0.17662597       2.20343557 
+O       5.32195941       6.20280989       0.09846094      -0.50581721       0.36839688       2.38571111 
+O       0.27656859       6.27285258      10.26258932      -0.70225535       1.40591250       1.10005469 
+O       5.06943359       1.28653976       0.15765201       3.17466514       1.48973007       2.20072349 
+O       0.01637300       1.31770837       0.53688024      -0.33713977      -2.15383877       0.19279655 
+O       5.05529064       6.41174271       4.98651962       0.14627602       2.57598539       2.22990452 
+O      10.02823549       6.89418362       5.00497626      -0.52552787       1.11145819       0.58542399 
+O       5.60799120       1.27144318       5.20847266      -0.14525888       1.10162221       0.79146135 
+O       0.69855903       2.22757860       5.86576185      -0.99485760      -2.36203359      -0.03525972 
+O       5.66255379       6.44080166       2.70668410      -1.22917190       1.90220012      -0.19940099 
+O       0.54994581       6.53361455       2.27637677      -0.48774209      -0.12232831       2.50348938 
+O       5.42206505       1.31966698       2.81811203      -2.08742964      -1.72304668      -2.94936727 
+O       0.32498239       1.31719974       3.03750810       1.24855443       1.85244749      -0.67665936 
+O       5.70636611       6.28387976       8.30790885      -0.59793398      -2.69718068      -4.98304956 
+O       0.62053415       6.75634697       7.64836186      -0.39235753       0.54713933       0.43063915 
+O       4.93033309       0.88070343       7.88721064       0.75603559       2.24242455      -1.03962212 
+O       9.92281293       1.97235371       8.51217215      -0.88417577      -1.02353175      -1.81247467 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.1123 pbc="T T T"
+Zr       4.75400150       8.51336792       6.40390401       1.16955521       1.85150185       1.41954867 
+Zr      10.04010239       8.48311920       6.47697539      -0.61054391       2.51041267      -0.13600290 
+Zr       5.21500567       3.45652661       6.28930094      -2.19922312      -0.77024784       0.47671134 
+Zr       9.76342105       3.58335703       6.29132043       2.76032446      -4.17075542       2.40745316 
+Zr       4.95672836       8.33130477       1.05525133       0.83316714       0.31657871       5.11204855 
+Zr       9.79681189       8.70667504       1.32338024       2.37185838      -1.06126736      -1.27304318 
+Zr       4.73926473       3.52279508       1.20265358      -1.99005145      -0.10029551       0.26672359 
+Zr       9.98284609       3.51779257       1.27505347      -0.81592890       0.88152468      -1.74668591 
+Zr       4.99364205       0.81443158       9.04828500      -1.24521038      -1.75926434      -0.12731945 
+Zr      10.03880606       0.81690791       9.14895268      -0.10108140       0.19055268       1.67965928 
+Zr       5.13736425       6.02431960       8.96530357      -0.22256162       0.30635230       0.54301990 
+Zr      10.09051170       5.92742014       8.84084554      -1.49717219      -0.26411161       3.00623134 
+Zr       4.81124389       0.87313594       3.64284674      -0.53098314       0.20125737       3.84478928 
+Zr       9.80093943       1.04354921       3.53537862       2.24101902       1.16316447       0.98998985 
+Zr       4.51093297       5.96512844       3.94614721       2.60775564       2.89635035      -3.64016254 
+Zr       9.79165422       5.99785062       3.96568417       1.07263177       0.67576303      -2.48857774 
+Zr       7.64466969       8.53771047       9.26153833       1.40339309      -2.96370673      -5.13203921 
+Zr       2.38993381       8.38317919       8.99029680       0.24328846       1.40271049       0.74367737 
+Zr       7.56054406       3.39962502       8.91958383      -0.82912703       0.18362419       0.31290792 
+Zr       2.44534727       3.53023578       8.97684242       0.43687907       0.39869074       4.20218889 
+Zr       7.53129806       8.48327536       3.76974375      -5.29328891       1.04254501      -0.50452110 
+Zr       1.95872274       8.64699402       4.07900957       1.68497463      -0.13851118      -0.93579784 
+Zr       7.28147301       3.42296865       3.80154846       0.26674541       0.74354633      -2.20747150 
+Zr       2.34940575       3.54303120       4.20021665      -1.34839341      -3.00061308      -4.10225253 
+Zr       7.22870123       0.94966032       6.35885168       0.76947878      -3.48881158       0.06440491 
+Zr       2.21840394       0.97726423       6.63097125       0.69425266      -0.51264807      -0.73275960 
+Zr       7.50491719       6.04607705       6.60424225      -0.16171866       3.47724573      -3.19861616 
+Zr       2.61630918       5.78776899       6.48948591      -1.10539207       1.67521904       0.73994641 
+Zr       7.10870423       0.79920727       1.38886018       0.28002018       1.96191659      -1.26837892 
+Zr       2.40114460       0.84878528       1.29869387       1.65042731       1.94122925      -1.02739954 
+Zr       7.25308099       5.58708974       1.21269792       2.93925515       3.75501908      -0.92342333 
+Zr       2.19073593       6.19948233       1.36880125       2.91123805      -1.36322655       0.39488151 
+O       6.03661071       9.84812080       7.43569311       0.89045567       0.71001284       0.68700772 
+O       1.29601435       9.74641901       7.86667854      -1.37908620      -1.91555886      -1.20264411 
+O       6.42865344       4.79278880       7.48489583      -2.74234195      -1.42528013       1.10668517 
+O       1.37749777       4.19049803       7.50868509      -0.48713974       2.12925085      -0.85325092 
+O       6.03678347       9.55956773       2.33178525       0.32605550       2.46021882       1.03954582 
+O       1.21964761      10.01364127       2.52094618      -5.43962471      -0.94348898       1.55286501 
+O       6.17929034       4.54517121       2.22594249       0.37274985      -0.56362382       1.79658154 
+O       1.22078908       5.28754227       2.72637556      -2.32168808       0.29196359       0.05159652 
+O       6.51476754       9.64906860      10.15196994      -4.03034100       3.07705899       2.09487193 
+O       1.23213130       9.84305253      10.32418230       0.76527369      -1.66415314      -0.29407605 
+O       6.16751759       4.51904411      10.02885896      -1.87563160       1.72541243       1.28101204 
+O       0.76489717       4.64610765      10.19407807       3.70663893      -0.57607491      -0.68119729 
+O       6.03451098       9.73122838       4.91224887      -0.18905142       0.90178784      -0.50144092 
+O       0.82897707       9.99141075       5.17028357      -0.28672269       0.29606848      -0.79956188 
+O       5.96022923       4.57498768       4.81496289       1.47288029       1.25077724       0.78220143 
+O       0.97907320       5.17126696       5.15472416       1.44891475      -4.90041471       1.77327107 
+O       8.78285861       9.67656009       8.08088382       0.15444099       0.93756828       0.55063321 
+O       3.69040275       9.76966671       7.88375033      -0.61060279      -0.99254182       2.66292200 
+O       8.76053638       4.64948389       7.70243326       1.43646954       1.65910422       0.75367919 
+O       4.04523199       4.62447337       7.78253993      -2.22705136      -0.75264394      -0.45431330 
+O       8.42180065       9.91121434       2.73905694       1.82076454       0.78872397       1.80576763 
+O       3.29783543      10.05437501       3.07045805       0.94477342      -1.51728497      -0.23813288 
+O       8.76408692       4.86837092       2.59645847      -0.60627316       0.01777299       0.42641262 
+O       3.49665945       4.83043190       2.59860247       1.22674881       0.25203611      -0.12031595 
+O       8.80559233       0.06520762       0.52874557      -0.89427440       1.54167140      -2.64927562 
+O       4.13368118      10.02406562       0.41756961      -1.09727301       0.20701896      -0.25530457 
+O       8.73037080       4.88781535      10.00310110      -3.56281535       2.24474778       2.51360321 
+O       3.58295334       4.97870110       0.10871479      -0.21213040      -0.04243443      -1.81308131 
+O       8.57970382       9.68211403       5.54628833      -0.41372546       0.12510890      -0.69285760 
+O       3.25949046       9.57282333       5.67826341      -1.33970974       0.13757113      -2.09625570 
+O       8.65824932       4.67958256       5.26560178      -2.95751058       1.63016720      -2.97154047 
+O       3.75631951       4.54212781       5.11533191      -1.60149522       0.79914351       4.67821386 
+O       5.80077527       2.09096226       7.90829195       1.53746608       3.48055198      -2.64672364 
+O       0.51607323       1.85752048       7.71106134       1.66048803       1.70620393      -0.99042838 
+O       6.19595038       7.52182939       7.92986459       0.99618799      -2.39079932       1.60480806 
+O       1.42473305       6.99751280       7.88730065      -1.42583121      -0.63627314      -3.18995982 
+O       5.77968702       2.26348717       2.65423679       1.92607780      -1.78867689      -0.97288504 
+O       0.96608456       2.87970422       2.73633671      -2.08627207      -2.53803568       2.43010616 
+O       5.84042752       6.87678401       2.83119821       2.66607053       1.10906889      -1.43213319 
+O       0.31017073       7.75012661       2.96982842       2.75795847      -0.10310667       1.70504119 
+O       6.14378629       2.15251469       0.08833989       0.22331198      -1.02196057       0.59146750 
+O       1.05545818       2.14915496       0.45645280      -0.33019239      -1.37775351      -2.11158375 
+O       6.14419455       7.09361693       0.14699590       1.83570738      -1.54770879      -1.63134195 
+O       1.18059379       6.99845762      10.25317228       0.97263680       1.96722564       1.49160258 
+O       6.22021446       2.17374095       5.11570473       0.15287452       0.25940273       0.73652025 
+O       0.97811301       2.41377060       5.33389360       1.59623108      -1.00932404      -1.00276189 
+O       5.85046051       7.34434645       5.41791613       1.28833790      -3.39227108      -0.82285465 
+O       0.94655305       7.20983034       5.24306698      -1.15725096       4.40555160       2.13160817 
+O       8.32540033       2.34260808       7.37415488      -0.17038152      -0.26121342      -2.35649889 
+O       3.16905881       1.92768714       8.22276774      -0.05074615       0.52554529      -0.38843602 
+O       8.72006195       7.28793878       7.55664948       1.26221122      -0.83526960       0.20326203 
+O       3.79309618       7.17257031       7.90118367      -0.58433945      -0.31988041      -2.16450891 
+O       8.35747894       2.41167120       2.14973210       0.50155608      -2.01486740      -1.30914304 
+O       3.36456149       2.47656596       2.85772058       0.96016168      -1.88594375      -0.12448727 
+O       8.42443505       7.47918023       1.99115984      -3.52709022      -1.19654291       0.58927118 
+O       3.50685484       7.27939243       2.68376554      -2.17309961       1.63050120      -2.20935671 
+O       8.98235080       2.62820116       9.79789188       1.71394295      -3.38432757       1.59951323 
+O       3.45974760       2.37590498       0.42129446       0.44293364      -0.11733636      -2.63159947 
+O       9.13781574       7.53131883      10.02957010      -0.36191125      -0.09202607       0.00279516 
+O       3.62086268       7.47461485       0.00830985      -2.07304271      -1.04525099      -2.26563217 
+O       8.49766378       2.05027192       4.55051465       1.02804980      -0.01002407       2.69714970 
+O       3.78972856       2.05850466       5.36935466      -1.29311944      -0.09597232       0.96886998 
+O       8.35185242       7.27566747       4.88459665       2.63361900      -3.39841395       2.04952810 
+O       3.24787537       7.13115349       4.97300065       0.40018871      -0.49250385       2.75543953 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290105.62979 pbc="T T T"
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+Zr       5.90977953       1.14720297      10.21138778       0.66794964       0.53018568      -3.60900468 
+Zr       0.37732558       5.99978420      10.22225608       3.85484197       0.72419806       0.33995288 
+Zr       5.43322067       6.05940177       9.68241152       6.46055804      -0.96886098       6.17593865 
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+Zr       5.69178211       1.18335870       4.90884067       3.30888289      -1.19918914      -3.06509709 
+Zr       0.42901382       6.50207283       4.66518572       1.41068961      -1.00336064       0.67344727 
+Zr       5.80356323       6.21522084       4.50291144      -0.55340708       0.84717719      -0.31356158 
+Zr       0.57580629       3.60636028       2.41602447       0.00663240       1.12380138      -2.28648616 
+Zr       5.67775724       3.41531901       2.17023077       3.13506873       2.14886238      -1.42106495 
+Zr       0.58093917       8.67632349       1.83770583       1.45212488       1.32222462      -0.85345286 
+Zr       5.27339428       8.76880575       1.68137575       4.37294711      -2.00035677       4.97466568 
+Zr       0.91562925       3.30678274       7.27669470      -0.59408870       1.58082534       1.95133989 
+Zr       5.97467661       3.73761244       7.15998679       0.01593795       0.26604254       2.99436819 
+Zr       0.62214663       9.20506985       7.34953202       0.15056564      -3.44342277       1.90184717 
+Zr       5.70065553       8.54235705       7.32668566      -0.93810427       3.52111787      -1.82131919 
+Zr       2.94560693       1.08343686       1.98911194       1.28201505       0.31591361      -0.28836013 
+Zr       8.44510537       1.21131690       2.43398789      -1.34094217       2.35619034      -1.85659230 
+Zr       2.98796323       6.13173364       1.98920955      -0.89888469       0.75871707      -2.02979670 
+Zr       8.02532445       6.45142937       1.98111379      -1.04925512      -2.12424538      -1.17184658 
+Zr       3.55791101       1.23063623       7.18210615      -0.97736285      -3.60638001       5.89204914 
+Zr       8.11916754       1.03600983       7.16438161      -3.18764095      -2.18459506       0.41036033 
+Zr       2.89603254       5.98535985       7.06148622       0.01181259       0.56127828       0.56068215 
+Zr       8.45462626       6.70152424       7.54825833       2.90528273      -1.56941526      -0.74784244 
+Zr       3.35483902       3.62945925       9.95473418      -3.04579357      -0.91345029      -0.72254477 
+Zr       8.34207770       3.67916798      10.04197952      -2.57373695       0.68018264       0.03080286 
+Zr       3.23328686       8.75357705       9.48384864      -0.79168009      -4.84524951       1.80876943 
+Zr       8.26358119       8.90626782       9.95643996      -2.02157849      -1.41232832      -1.38293445 
+Zr       3.21394793       3.64900520       4.43334032       1.26951928       2.36811642       1.73177179 
+Zr       8.40054165       4.09730039       5.03332581      -0.25557739      -2.90176336      -3.97233650 
+Zr       3.36465271       8.54386157       4.66229240       0.56032401      -0.55523653       0.53942328 
+Zr       8.14477315       8.93918130       4.30491572      -3.94865148      -2.39507611       1.37888224 
+O       2.04632945       2.34026194       0.79874668      -0.08933656       1.45162216       0.26105274 
+O       7.21790592       2.33464293       0.79685570      -0.52385859      -1.13542690       0.56659089 
+O       1.96682654       7.37148390       0.46407306      -0.64739294       0.47878815       0.32933752 
+O       6.98929136       7.27234349       0.40539972      -0.23864085       1.50533362      -0.77791155 
+O       2.24175875       2.01275438       5.90982953      -2.90006677       0.83841711      -0.00228981 
+O       7.20001993       2.54212183       6.06567710      -2.74541567      -1.09395511      -2.16323508 
+O       2.50958872       6.81341863       5.18968566      -3.06411140       1.95431136      -0.19405579 
+O       7.31250699       7.25722407       5.57607207      -0.71494039       0.82341041       0.60782461 
+O       1.88053445       2.22710056       3.52831008       3.42634769       0.76154912      -2.48626610 
+O       7.35030750       2.55882141       3.37305393      -0.67174152       1.33535531       0.32453465 
+O       1.27356115       7.18435018       2.81094385       1.22470854      -0.69825578       2.20204263 
+O       6.97296897       7.83731976       2.84244421      -3.76987243       1.38458132       1.62603743 
+O       1.90867462       2.22856023       8.66849579       3.35363143      -0.47953214      -2.86600139 
+O       7.34660442       2.63925762       8.50954233      -0.26177833      -0.90840609       0.19398089 
+O       2.08446365       7.71575331       8.09211152       1.23907481      -1.00160439      -1.45892281 
+O       7.12667597       7.80393628       8.37155524       1.71369372      -0.48085885       1.37823114 
+O       4.28715730       2.33719781       0.82460993       3.27302233      -1.91302777       0.78658018 
+O       9.78842203       2.41200988       1.11177317      -1.37491164      -1.64825225       1.37644919 
+O       4.39428824       7.33155006       0.78462832      -0.10100901      -0.74027449      -0.55607266 
+O       9.47928425       7.32836571       0.89576214       0.22127275       2.22657712       0.15496047 
+O       4.53241147       2.41083523       6.11425067       2.27479389       2.72142738      -2.03601816 
+O       9.25615484       2.49468976       6.83720691       4.53002527       2.19163940      -1.27203138 
+O       4.58160609       7.42193753       6.08353211      -0.15279071       0.54097804      -1.46481187 
+O      10.01120524       7.51997527       6.36493362       1.09564259      -0.24535581      -0.89776988 
+O       4.79014750       2.10000746       3.36579573      -2.60475079      -0.32652068       0.42956736 
+O       9.87533652       2.52606325       3.87956614      -2.18598433      -1.53862446       1.02459056 
+O       4.16401187       6.98523887       3.34211775       0.93239190       2.79832911       0.46647530 
+O       9.04487127       7.34803681       3.50273316       3.04506693       0.25116361       1.13523340 
+O       4.83924117       2.55336421       8.64374248      -1.32606949      -1.69549250      -0.25618885 
+O       0.01503214       3.25255033       9.42670653      -0.02132123      -0.91675393      -2.77767347 
+O       4.73817362       7.44036726       8.65904018      -2.90487506       2.80084585      -2.15368344 
+O       9.84272344       7.95383500       8.84931709      -2.12253412      -0.05141116       0.01282240 
+O       1.62700127       4.60063279       0.54951967       0.76816018       1.28505419       1.92886110 
+O       6.61285200       4.71753672       0.53769226      -0.42744692       0.52693690       0.23887024 
+O       1.69730607       0.08984221       0.88004329       0.54075634      -2.17083708      -0.38270746 
+O       7.17756735       9.98119456       1.19633146      -1.98851930      -0.47714539      -3.68618757 
+O       1.50725605       4.62330413       5.99375989       1.14648852       0.71761137      -1.97601548 
+O       6.62607715       4.89835968       5.59407639       0.08264532      -1.77990692       1.27197730 
+O       2.03075474       9.58759599       5.88061503      -1.41688229       0.59802655       0.48366197 
+O       6.95128900       9.84612310       5.74170845      -1.11833282       1.85613313       2.53114368 
+O       2.17621010       5.04460488       3.41519836      -0.11888431      -3.43892931       0.41100785 
+O       7.12543043       5.18263795       3.17701950      -0.42753445      -1.11956195       1.70731934 
+O       2.01799400       9.85028290       3.31628969      -2.69702218      -0.88350397       0.84211868 
+O       6.96550310       0.17271435       3.29231506      -1.01081618      -0.45503693       3.30496089 
+O       1.90544027       4.75353911       8.42454406       0.93443287       0.63943522      -0.12992657 
+O       6.98483659       5.19717325       8.23886455      -0.21785350       0.63127759      -0.16251184 
+O       2.19567108      10.02211499       8.67933229      -4.67370758       3.92210209      -2.46564909 
+O       6.81207946      10.06732115       8.67442587       1.51075957       1.60826785       0.77380227 
+O       4.09699470       4.60323388       1.13697515       0.54904643       1.49325935      -1.58022442 
+O       9.17314107       4.74376642       1.14892034       1.20193424       1.00107136      -0.11182752 
+O       4.48866367       9.93873802       0.44559748      -0.78640615       1.97388863       1.35325430 
+O       9.58223109       9.78305578       0.55940590       0.12330017       2.22007409       0.72080851 
+O       4.20542960       5.15716499       5.60727885      -0.28461976      -2.37726491       1.74526362 
+O       9.14424402       5.37421296       6.13781744       0.97756100      -1.46655470      -0.77395486 
+O       4.44168230       9.97181686       5.82653180       0.00746785       1.04544096       0.68231361 
+O       9.38952535       9.65187364       5.82013579       1.43344534       3.63127586       1.24090479 
+O       4.73069671       4.53743681       3.41739635      -0.40157981      -0.27340027       0.79620186 
+O       9.92543758       5.04139634       3.53933765      -2.10051329      -0.89464543       1.45814222 
+O       4.16550013       9.81078245       3.17653576       3.31838437      -1.79868059      -1.07404674 
+O       9.59126143       9.90821318       3.38144067       2.37286729       1.06103255      -1.83128610 
+O       4.45700824       4.88296532       8.67636690      -2.85584830      -2.26271011      -2.98414340 
+O       9.48785120       5.34636077       8.82067772      -3.85391721       0.17542200      -3.20444445 
+O       4.52683037       9.88942740       8.56368946       0.55413467       1.67035745      -4.03650725 
+O       9.30201328       0.42225123       8.55823591       3.11280903      -0.46898890       0.74545286 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290107.20781 pbc="T T T"
+Zr       0.25666543       0.45884034       9.87483500       4.93808978       2.60707247       3.67252793 
+Zr       5.56076304       0.63497771       9.88811945      -0.73037232      -0.92829662      -0.58943727 
+Zr       0.39541716       5.82643343      10.15393336       1.03324062      -0.30095145      -3.32567670 
+Zr       5.49630363       5.96008225       9.98384809       1.34808348       0.50665424       2.11471377 
+Zr       0.15048697       1.01341960       4.40522468       2.63556892      -3.35533455      -3.11657357 
+Zr       5.49922150       0.93676540       4.86388296      -1.30832600       0.01366029       0.59444961 
+Zr       0.62201013       5.62942796       5.03520358       0.01887932       2.48693240      -3.74177649 
+Zr       5.59533862       6.21860072       4.86211588       1.73030392      -3.07251101       0.88472558 
+Zr       0.58862432       3.28276979       1.86870946       3.20709915      -0.03096725       2.44592512 
+Zr       5.57683610       3.58218768       2.08976427      -0.36265569       1.36879708      -0.13063191 
+Zr       0.40333222       8.35469313       2.37285031       1.24934417      -0.49660913      -0.28884831 
+Zr       5.54299691       8.30982124       2.60457185       2.99807270      -1.35121551      -2.84092605 
+Zr       0.39641900       3.52016398       7.46581424      -0.01512152      -1.46177547       1.52562446 
+Zr       5.33955004       3.32850984       7.39388231      -0.18352945      -2.70441152      -1.48919032 
+Zr       0.42913365       8.33287519       7.33992383       2.45463486      -1.28228733      -2.61109159 
+Zr       5.74691981       8.44693846       7.55641623      -2.61936478      -0.72002651      -1.02936043 
+Zr       2.94038677       0.82570164       1.96814677       0.64411200       2.18705297       2.63771743 
+Zr       7.50324073       0.77144311       2.07072478       2.12891281      -2.08842482       1.37935780 
+Zr       2.99312644       5.94064262       2.31073738       0.75052226      -0.84697492       0.42982224 
+Zr       8.55334123       5.75152379       2.22272283      -4.86231547       0.24119519       2.33625043 
+Zr       2.99367605       0.69252169       7.54525241       3.18953892      -1.35926111       0.99106145 
+Zr       8.33955112       0.77858734       7.44548552      -0.88373267       2.96030936       1.63541900 
+Zr       3.19227181       5.93583993       7.35824593      -1.16642857       2.43382036      -0.79705255 
+Zr       7.72206286       5.45369313       7.58200874       0.34481015       1.52858677       0.40842511 
+Zr       2.94951305       3.41211337       9.79422963       1.36276367      -1.65837963       2.37767621 
+Zr       8.02859633       3.02630871      10.20788008       0.77097205       2.00107538      -1.67249471 
+Zr       2.93925236       8.57556241      10.20483683       3.66362375       1.99706126      -2.83471587 
+Zr       8.14133053       8.40446504       9.90983950      -2.91857553      -4.83257474       2.47187850 
+Zr       2.77095181       3.06643976       4.88603639       2.08407413       1.57910333      -1.51530008 
+Zr       8.20421001       3.22171868       4.87816909      -3.69828745       6.65809008       0.25538133 
+Zr       3.07083934       8.62358689       4.93161071       1.00496982       0.44316637       0.75753037 
+Zr       8.14582752       8.69942801       5.06129667       1.53048450      -4.37566800      -0.93092503 
+O       1.89135596       1.92186157       0.55533928      -2.71736895       0.52753749      -1.19083843 
+O       6.49601962       1.88198129       0.71385007       2.01688407       1.79208729       0.12703987 
+O       1.79544685       7.48421749       0.75041809      -2.80199590      -5.78604142       1.95864336 
+O       7.05608147       7.09600686       0.97023904       0.25775794      -0.23173316      -1.40392146 
+O       0.95928537       2.24019456       5.56983204       0.86783406       2.27117533       3.44669993 
+O       6.39487583       2.45847521       5.88109257       1.57604745      -2.01398589      -1.78088762 
+O       2.18324438       7.01764352       5.81548629      -1.94633126       0.07897185      -0.51012151 
+O       6.88468195       7.18876229       6.25991375       2.16972437       1.20286750       0.22713045 
+O       1.63144590       2.15310340       3.15199964      -0.83149707      -1.40357287       0.76275331 
+O       6.16954012       1.83758866       2.91285935       1.48279395      -1.75948023       2.01853791 
+O       1.57602762       6.91131306       3.36086464       0.11312434       1.23827495      -0.41170066 
+O       7.06798098       6.92692014       3.47833343      -7.15308714       0.18247905       1.51598546 
+O       2.08120929       2.13621085       8.39884527      -3.77233205       3.30039816      -1.97613726 
+O       7.16259289       1.77745754       8.73601928      -1.48921844       0.94184044      -0.01819801 
+O       1.69616057       7.30056362       8.29457758       0.25431076      -0.43188605       1.28263526 
+O       6.64107984       7.05618179       8.77411892       1.99824620      -1.47758412      -1.71630895 
+O       3.90679780       2.62776777       1.22646176       1.37430100      -1.52616487       1.56515229 
+O       9.48921981       2.06000035       1.02102123      -3.43214429      -2.95062464       0.71856562 
+O       4.19217657       7.42619528       1.36647438       0.17396719      -1.39808178      -1.42181614 
+O       9.77056673       6.94932479       1.12762568      -1.20244269       0.64504266      -0.15884124 
+O       4.08720686       1.83556650       6.36837968      -0.46308555       3.55348490      -0.39779301 
+O       8.78467841       2.58936403       6.68244829       1.71919247      -0.90870541       1.52426863 
+O       4.43425056       7.34015119       6.18359108       1.10190905      -0.62204464       1.31498932 
+O       9.77644164       7.39917767       5.80143407       0.08456456       0.46683710       1.74751367 
+O       4.23691303       2.02475667       3.93455332      -2.95890801       1.59874267      -0.22299441 
+O       8.53395210       1.79596872       3.76237777       1.72599864      -3.18449832      -2.00132182 
+O       4.31923676       7.17065678       3.82605031      -3.46245995       1.66246240      -0.74747106 
+O       8.92304536       7.43649273       3.46857675       5.48498523       0.58598994      -0.79371703 
+O       4.31735931       2.03261901       8.92998854       1.91284347       1.85954046      -0.05082702 
+O       9.62127261       1.97008003       8.99814589      -1.00765503       1.73605314      -2.54332787 
+O       4.32856342       7.33905524       8.68311738      -1.56416010      -2.06540373       1.91433220 
+O       9.10240649       7.00923318       8.80761230       1.79907147      -1.03593171      -1.28803785 
+O       1.71825413       4.62625727       0.85128952       1.36391516       1.28857656       0.25677235 
+O       7.07192617       4.70694760       1.06121863      -1.66973119      -2.67076206      -1.44620417 
+O       1.59668655       9.67974136       1.27037569      -0.72128959       0.37364493      -0.85164585 
+O       6.58842999       9.23156162       0.90275191       0.30390693       3.94300843       2.16392485 
+O       1.72415669       4.59353080       6.25875420      -0.91278051      -1.12991980       0.66377023 
+O       6.51332690       4.74087383       6.17033853       1.90712032       0.59153066       2.09495808 
+O       1.83016236       9.87059769       6.36277896      -1.50818425      -2.59386929      -0.86178603 
+O       7.10086849       9.79124004       6.59846170      -2.16330892      -1.10990508      -2.65027462 
+O       1.89252430       4.58363845       3.51984653       2.77700604      -0.09443874       1.53069902 
+O       7.37274321       4.26208780       3.31275597      -1.46370964      -0.69092437       1.52172144 
+O       1.91552931       9.75564679       3.74423927      -1.08654795      -0.09421136       0.00914635 
+O       6.94264961       9.66086264       3.84691436      -0.81857893       1.66447257      -1.53531189 
+O       1.77882156       4.82234359       8.74527932      -0.68320466      -0.24769040       0.17732644 
+O       6.60730146       4.17025077       9.06512043       0.46759801       1.90497981      -2.45603250 
+O       1.88179936       9.92936588       9.10065986      -1.14907928      -1.79116809      -0.07252312 
+O       6.98928685       9.54825255       8.93807019      -1.28321235       1.09357294      -1.58753738 
+O       4.31012076       4.60580054       0.57551864      -0.04446723       2.40127427       0.12527711 
+O       9.47013877       4.42952302       0.85845457      -1.49040408       1.95428852      -0.06288968 
+O       4.07692092       9.96551041       0.75468983       1.24780619       0.27564806      -0.22988327 
+O       9.29796121       9.50696760       0.56548348      -0.76291628      -0.14399355       2.35527803 
+O       4.00704775       4.63706291       6.09420633       0.19808709      -1.47684423      -2.60687542 
+O       9.19051313       4.78721994       5.99826967       0.80022261       1.17168428       1.77663563 
+O       4.42883390       9.80032913       6.10061783       0.57382634      -1.63514046      -0.51640966 
+O       9.50843568      10.08937056       5.84747769      -0.74159251      -0.93497379       0.36618413 
+O       4.80861290       4.90009830       3.33711927      -1.53229210      -0.20964253      -0.99581124 
+O       9.76529085       4.41639532       3.41848277      -0.17210612       0.29939280       0.86321819 
+O       4.57578775       9.76877871       3.44746603      -1.62164737      -0.60551160      -0.01931102 
+O       9.47772655       9.79273985       3.06892467      -1.78919559       1.71171689       0.82640928 
+O       4.46275016       4.79700330       8.26463207      -0.50332630       1.25453353       4.46664058 
+O       9.26367108       4.39810854       9.06112012      -0.09334354       0.98165912      -3.96852309 
+O       4.32309338       9.69910142       8.75682878       1.17792867      -0.31829253      -2.35842440 
+O       9.48208946       9.57188428       8.36749689      -0.25676021      -0.15764995       1.52701020 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.97949 pbc="T T T"
+Zr       2.10597439       3.88503168       8.52958280      -0.80287617      -2.50658041       1.18025124 
+Zr       7.43778933       3.89281361       8.51915207      -1.06712610       1.68687882       1.13504484 
+Zr       2.23262687       8.91248331       8.44101195      -1.61867446      -0.59303484      -1.94558617 
+Zr       7.21351384       9.14489798       8.72142139       3.52216884      -5.77776667      -4.04779298 
+Zr       2.65342063       3.59588626       3.40395084       0.37282396       1.99146868      -0.96629358 
+Zr       7.10890115       4.03431174       3.70478615       1.13489081      -0.93452116      -0.61365250 
+Zr       2.24864346       8.80273600       3.46765004      -0.53279890       3.78167069      -2.35679461 
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+O       8.21139296       7.87325627       9.93027226       1.06732723       1.09720649      -1.14301936 
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+O       0.81764778       8.10237390       2.23238393       3.15533319       0.26480621       0.90171886 
+O       6.72494276       2.29262162       2.49281225      -2.36539779      -0.49392571       0.33768873 
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+O       1.10470725       7.66157118       7.22313886      -3.03881289      -0.98803843       0.34279465 
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+O       0.85107341       2.78013918       7.40797849       2.45981075      -1.20465494      -0.80585104 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.06293 pbc="T T T"
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+O       7.27511235       3.10305177       8.40339462       0.57388179       1.71548478      -2.23966084 
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+O       9.73119514       5.41409198       3.25236472       0.24889566      -0.32859829      -0.64267500 
+O       5.15773619       0.51857213       3.16327746      -0.96216572       1.36619383       2.14215334 
+O      10.08709619       0.41943540       3.10051284      -1.22806782      -2.52831695      -2.86696315 
+O       4.73122384       5.12134095       8.29856345       1.00979365       1.86826977      -0.45508022 
+O       9.86670687       5.79121850       8.41622572       0.03556197      -0.88493093      -1.70086974 
+O       4.75523962       0.68814286       8.61192384      -0.91088829      -5.42085588      -0.63537357 
+O       0.08639455       0.67959316       8.06468840      -0.41869210      -0.23340019       0.01361279 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.3379 pbc="T T T"
+Zr       0.44426420       0.59787397       9.82677341      -3.17550970      -0.60977806       2.61452339 
+Zr       5.56597196       0.55768739       9.74898212       0.36266156       3.07018928       3.67112933 
+Zr       0.42453643       6.01016742      10.01906524       1.12458814       0.19158217      -0.43465798 
+Zr       5.60522600       5.97854892      10.02211580      -2.25802084      -0.80184838      -0.07028363 
+Zr       0.41626340       1.05716248       4.26274169      -5.10653448      -2.27173860       4.59617142 
+Zr       5.64867880       0.89903409       4.81061428      -2.06255894      -0.14926780      -2.35903584 
+Zr       0.64144303       5.86670107       4.87763005      -2.19721024       0.66802852       0.64644759 
+Zr       5.61105529       5.97203290       4.92886545      -1.41132540      -0.82363493       0.50044418 
+Zr       0.73458510       3.46752936       1.84935551      -1.39627176       1.26258162       3.34820049 
+Zr       5.61649589       3.73792447       2.00477384      -2.15099777      -5.22828304       1.05531174 
+Zr       0.38719899       8.35535724       2.55553037       0.75076100       0.87755626      -4.95338528 
+Zr       5.55689593       8.43260029       2.55244387      -3.73785290       1.98115809      -3.89508798 
+Zr       0.39693413       3.75544337       7.48250638       0.69663078      -1.04154410      -1.01834455 
+Zr       5.51364775       3.26148784       7.48121906      -0.10169869       1.40120433       0.11263026 
+Zr       0.59453013       8.39966874       7.35406163      -2.21462129       0.00209476       0.94351204 
+Zr       5.80742771       8.48964274       7.47193736       0.20009721      -0.97707693      -3.62067308 
+Zr       2.93120924       0.96018056       2.07280903       4.90686037      -2.42171720      -0.14482300 
+Zr       7.73362031       0.79345262       2.06437699       2.06427467       3.64436430       1.65674898 
+Zr       2.96981862       5.87444352       2.20125061       3.79360544       1.22836355      -1.25296124 
+Zr       8.33593184       5.70329303       2.38575602       2.14594112       2.37054425      -3.00024812 
+Zr       2.99568528       0.72134828       7.56240441       0.24008163      -0.17283294      -2.10833070 
+Zr       8.56330834       1.01512076       7.39509255      -3.71591304      -1.43865508       0.08701590 
+Zr       3.00173764       6.14678283       7.37844391       0.95119832      -2.50213952       1.20972870 
+Zr       7.81575659       5.67402786       7.49828860       5.21346377       5.00989443       0.20390991 
+Zr       2.91424840       3.23436633       9.88828120       2.85512234       3.18634417      -1.64074526 
+Zr       8.23277004       3.22852206      10.07198817      -0.49706316      -0.65543886      -0.62514483 
+Zr       3.03739403       8.51362057      10.16706438      -0.17436382      -1.24658141      -0.37846543 
+Zr       8.02976396       8.34449923      10.09236421       2.96752225       1.03321447      -1.25308057 
+Zr       2.73996883       3.07798721       4.99564404       1.91544768       2.58358403      -0.77100904 
+Zr       7.95945430       3.54777873       4.83831758       3.22245902      -4.35378105       1.84856406 
+Zr       3.00673952       8.51442415       4.88333064       1.20859493       1.81992013      -0.47907600 
+Zr       8.28529863       8.82256863       4.89007477      -1.86268436      -2.13783360       0.95318855 
+O       1.42114442       2.20560501       0.58283052       2.34300750      -1.27974551      -1.23016617 
+O       6.96341751       2.08250683       0.56203680      -2.93999208      -1.42327011      -0.15187891 
+O       1.84210551       7.02979184       0.45905308      -0.69655637       0.67990120       1.73585662 
+O       7.10455357       7.02762419       0.85411506      -2.11499918      -1.23733777       1.57958584 
+O       0.75540981       2.67920078       5.66272273       5.76756742      -1.57291093      -3.11419920 
+O       6.74781385       2.20590117       5.80312951      -0.19053210       1.66365361       1.17789118 
+O       1.92394265       7.16978059       5.86721791       1.20253917       0.75922376       0.33757786 
+O       7.21502604       7.26823397       6.15910508      -1.39225466       0.24846253      -0.80436947 
+O       1.70298674       1.92531764       3.29621956       1.02855070       4.11163200      -2.97433002 
+O       6.51370144       2.12008028       3.16991616      -1.01230837       0.53464614      -0.11129527 
+O       1.44446440       6.75433434       3.18693021      -0.39211954       0.27930984       0.97449463 
+O       6.44229447       7.26968617       3.72430576       2.60689653      -1.57642447       0.02792918 
+O       1.86578946       2.36004826       8.24349399       1.89864715      -1.89908634       0.58236972 
+O       7.16079862       2.16788763       8.52975508      -0.94324036      -0.42074719      -1.13287472 
+O       1.53984431       7.16597814       8.52242033       1.44664631      -0.42207072      -0.74351939 
+O       6.83787089       7.19611662       8.59233493      -1.80857416       0.62258435       1.63474070 
+O       4.24238184       2.18505492       1.02103433      -1.87706408       0.00578064       0.23134913 
+O       9.19603087       1.85936516       1.20999618       3.30466504       3.53260241      -1.53233680 
+O       4.29607343       7.23830212       0.81613717       2.34450327       0.39963678       2.15080203 
+O       9.50210552       7.10055296       1.26310631       0.23803995      -0.30804479      -1.10212656 
+O       4.10391015       2.21678499       6.40344838      -1.03870913      -1.53774336      -0.48027263 
+O       9.11211350       2.51365971       6.54630554      -3.36572371       1.43312613      -0.36729109 
+O       4.60859814       7.31965110       6.08744698      -1.15773205      -0.62317209       0.81115058 
+O       9.61106960       7.35229087       6.13576103      -0.33061824       0.00774269      -1.68191831 
+O       3.98146888       2.05926908       3.82879118      -0.32922755       0.30867895       0.52006196 
+O       8.81097685       1.85597886       3.76322231       0.44947909       2.53291423       1.24361378 
+O       3.83810560       7.36688692       3.42870568       1.88630828       0.73030487       0.20346242 
+O       9.41068953       7.23473165       3.67115992      -3.66328230      -0.35203368       1.96839388 
+O       4.48318888       2.04246319       8.81760705      -0.83378291      -2.27835403       1.44827888 
+O       9.74735769       2.15535863       8.73534108      -0.71401513      -0.98882472       2.63760733 
+O       4.05268752       7.09812956       8.83050225       1.86396606       0.49364523      -0.79885512 
+O       9.34695916       7.09078184       8.98341931      -1.63756367       1.10644315       0.15818076 
+O       2.05709975       4.71896751       0.88443765      -3.80729096      -2.70739033      -0.73278304 
+O       6.96264021       4.53389083       0.90664946       1.94440177       3.02398716      -0.40829320 
+O       1.60958935       9.75914034       0.86225190       0.80047771       0.38668705       1.99006553 
+O       6.58518086       9.82852650       1.07789336      -1.93037862      -3.78469654      -3.00486564 
+O       1.69471674       4.86663499       6.22455996       0.52644422      -1.74931304       0.16699894 
+O       6.65181963       4.75295561       6.38426937      -1.76626083      -1.99569398      -3.61668905 
+O       1.59049078       9.67463848       6.30687850       2.53848422       2.55440371      -0.76026288 
+O       6.92360977       9.81734190       6.15736181      -0.15871157      -0.44598233       0.37529623 
+O       2.43548806       4.35299554       3.34045206      -2.81898675      -1.57174481       1.39748871 
+O       7.17576535       4.64070188       3.47143712      -0.81581071       0.73678183       1.10216687 
+O       1.74036200       9.57053053       3.59575495       0.44021935       0.23800190       0.28550490 
+O       6.80281854       9.69014725       3.52190627       1.78850501      -0.19035810       2.58154422 
+O       1.86311235       4.72277082       8.65553759      -1.93239026       0.18730126       1.15797413 
+O       6.92398614       4.70120102       8.82293198      -3.26585439      -2.07524395       2.68192631 
+O       1.72731871       9.71469434       8.82288999       2.45849494       0.67101507      -0.92684323 
+O       6.88499473       9.72954131       8.69546054       0.29186448      -0.26481569       1.22439849 
+O       4.27655422       4.73630019       0.65922640       1.93489139      -0.34003552      -0.76687617 
+O       9.47230936       4.65426508       0.89896224       0.41217533      -0.86950194       0.73857705 
+O       4.22030077       9.76333975       0.90895998      -0.53459668       0.28751896      -1.93407884 
+O       9.18965414       9.66549617       0.66969600       0.11578596      -0.30525906      -1.09361085 
+O       4.31363415       4.57013390       5.64489857      -1.06549011       0.10496848       0.76178076 
+O       9.22875688       4.85576045       6.23519902       0.35509340       0.01077927      -2.63801902 
+O       4.22299890       9.71620482       5.89181269       0.23758496       1.34473579       0.95973024 
+O       9.38365808       0.06438014       5.67984068      -0.10766197      -0.95214604       1.19166791 
+O       4.69954080       4.93045146       3.14770720       0.75920490       2.52289152       1.34410092 
+O       9.89741470       4.47130720       3.66982505      -2.01422044       0.24038674      -1.82092958 
+O       4.43335892      10.03053844       3.29005323      -0.70687039      -1.61259006      -0.00716627 
+O       9.41622470       9.99639922       3.03611324       0.17938993      -2.78902896       1.54036077 
+O       4.16425027       4.51138578       8.59852689       2.00816371       0.00968914      -1.91162965 
+O       9.29279778       4.65496537       8.68062483       1.30197285      -0.75971278       1.06834392 
+O       4.27430485       9.54762223       8.52832080       0.03099539       0.78614012       0.83804715 
+O       9.36934082       9.47118551       8.45354054       0.30116944       2.27922947      -0.42401250 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.63046 pbc="T T T"
+Zr       3.96100727       7.15605640       6.92563786       2.68964036       0.32505375       3.90203947 
+Zr       9.20540395       7.08083420       7.04014610       2.21669740      -0.46426837      -0.63660685 
+Zr       4.05746018       2.15170174       7.18925853       0.21596682       0.03745610      -1.91119378 
+Zr       9.01067854       2.02476776       7.16885583       4.44070492       1.31528495      -4.46310769 
+Zr       4.16623627       7.14571862       1.42042436      -3.00121866      -0.95095042       3.09718807 
+Zr       9.24326978       7.21670056       1.87048794       1.44446040      -3.04772713       2.95673877 
+Zr       4.04424822       1.92291791       1.61000912      -1.02852800      -1.16058282       0.56108284 
+Zr       9.13221139       2.05846150       1.74209551       0.28539482       1.02282730       1.27406712 
+Zr       3.92970888       9.65837932       9.58577843      -0.03903722      -0.16708468       0.13360893 
+Zr       9.16422944       9.81196594       9.62527963       1.22306276      -0.42573643       2.33248313 
+Zr       4.27949019       4.44498254       9.82029206      -1.82573007       1.17853683      -0.04484232 
+Zr       8.79772927       4.73372549       9.77436584       1.90112318       0.03137563       1.28455514 
+Zr       4.01874895      10.12805887       4.09653783      -0.53483565      -1.06550086       4.41381256 
+Zr       9.20504987       9.64538434       4.40924317       1.58453910       1.65588750       2.69725469 
+Zr       4.06607322       4.68340567       4.48070394       1.00849361      -1.45969564      -2.61217286 
+Zr       9.04989445       4.45337418       4.46567954      -0.21896002       2.11969177      -1.79715477 
+Zr       6.51766721       7.15151767       9.69115041      -2.16250879      -1.16858040       0.53426345 
+Zr       1.63003680       7.16550902       9.39112420      -1.67910116      -0.38464428       2.83859692 
+Zr       6.78076642       2.11494169       9.55397118      -0.42603608      -2.29722727       1.59022230 
+Zr       1.56088149       2.12375275       9.66069642      -1.05460036      -0.63906550       0.83585735 
+Zr       6.79722332       7.26627829       4.78754382      -0.00691178      -0.89966420      -2.86071365 
+Zr       1.77013284       7.07090000       4.42420956      -0.07572130       0.75861778      -0.27181956 
+Zr       6.73882771       1.97920252       4.60789285      -0.64779199       1.83744516       2.07234622 
+Zr       1.48772447       2.39977770       4.56242541       2.01985249      -2.35573214       0.38147875 
+Zr       6.79455780       9.61721034       7.11540066      -1.36462181       2.41806174      -1.14132091 
+Zr       1.38256847       9.86597879       7.12194719       1.74771212       0.08506043      -2.38532974 
+Zr       6.56216046       4.61813394       7.05650969       4.26705938      -3.38054792       6.75894421 
+Zr       1.30302588       4.53797303       7.33991785       3.20935795       3.06376986      -2.75996858 
+Zr       6.80502329       9.42893454       2.00368637      -3.33095961       3.05410492       2.80932272 
+Zr       1.35502173       9.54205410       1.91200006       2.23961891       1.60033078       0.00692355 
+Zr       6.63263221       4.50567035       2.30277089      -1.63548478       0.33539966       0.09450466 
+Zr       1.43414393       4.57038757       1.86194515       0.37376907       2.72287172      -0.08335506 
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+O       5.74699176       3.38831445       8.59686789      -1.78758508      -1.74002525       1.17380964 
+O       0.22699496       3.45483477       8.25069631       1.11531594      -2.57423829       1.34830091 
+O       5.64538752       8.49322947       3.67888496      -0.96089130       0.22403927      -1.63467782 
+O       0.32938590       8.03345836       3.31682896      -0.79320623       3.24875027      -1.31898471 
+O       5.55911411       3.20958813       3.61716439      -2.72450739       1.39452613       0.30049558 
+O       0.19749693       3.34587325       2.85346818      -0.77280141      -1.56593889       2.14440654 
+O       5.16338054       8.87591338       0.77042622       1.40458486      -2.60292480       1.06727801 
+O       0.35916081       8.38184801       0.70758515      -1.08274183       1.86077226      -1.49723101 
+O       4.82979038       3.64487720       1.21445590       0.39288019      -1.30284762       0.13733486 
+O      10.10759810       3.55000591       0.36898412      -0.37661730      -0.71962371      -0.09772724 
+O       5.96903855       7.99445618       6.29163106      -2.80642548      -0.05124994       2.28242683 
+O       0.56590318       8.76464847       5.72133537      -0.52885131      -1.00670746      -1.02402030 
+O       5.76779543       3.07458869       6.23924135      -3.91263400      -1.91329712      -0.78783572 
+O       0.18016546       3.59843056       5.65071771       2.04647568       0.10125203       1.39569635 
+O       7.18374979       8.87099771       9.17011947       0.73785189       1.33296433      -2.45549900 
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+O       8.17754008       3.30782643       8.41646479      -2.34695505       1.98724900       1.92615934 
+O       2.96293629       3.63613534       8.53842055      -2.07902836      -1.87897182      -0.75338450 
+O       7.90627627       8.59429044       3.48234165       1.20151724      -2.88034736      -1.35159748 
+O       3.00887804       8.84628588       3.12264274      -1.84544050      -2.24434976      -1.25463089 
+O       7.91225122       3.16851411       3.27409886       2.01365142       1.32891826      -0.21863334 
+O       2.49656417       3.71067789       3.44197242       1.96423388       1.46546659      -0.42270551 
+O       8.02643448       8.33748859       0.88382451      -1.41653904       0.13996035      -1.21957411 
+O       2.71152741       8.18589998       0.45271243       1.46377738       0.52049440       0.26825402 
+O       7.38104084       3.29415110       0.83249109       0.77850458      -2.31743323      -1.71520419 
+O       2.22494750       2.82292464       0.97187825       1.05067884       1.63184420      -0.51976608 
+O       8.19918958       8.61456973       6.00083652       0.37652311      -2.32083411      -0.17798839 
+O       3.18780824       8.38616330       5.87615462      -1.34599851       2.23408323      -1.96040726 
+O       7.92567230       3.33294408       5.83465005       0.73455706       0.60904171      -0.61354100 
+O       2.90269316       3.45212914       5.81159329      -0.56889717      -0.37177316       1.13005742 
+O       5.36691493       0.65891724       7.93136076      -0.21532659      -0.09793648       1.34654700 
+O       0.32961450       0.80334932       8.42748545      -0.30857778       0.24077972       1.77866144 
+O       4.98062773       5.43478898       8.37942042       1.91478570       2.74055867      -2.50941412 
+O       0.11510738       5.87043260       8.62781094      -0.87419701      -0.56330048      -1.13712960 
+O       5.17820823       0.69898924       2.74989007       1.58376566       0.42738190      -1.56582737 
+O       0.03214506       0.56125069       3.06940851       0.26127287       0.71117308       0.11919852 
+O       5.23820885       5.78313967       3.17740689       1.35738919       0.39233307       0.55664569 
+O       0.40190078       5.76458293       3.52945229       0.94620085      -1.74333156      -0.33370680 
+O       5.19971726       0.92716081       0.06893280       0.44924003       2.64630968       0.33878065 
+O       0.33369615       0.84177407       0.68112891      -0.08525813       0.38799385      -1.07690979 
+O       5.33623971       5.88544506       0.59032135       0.06579289       2.85307909      -0.12862248 
+O       0.21302157       6.04385577       0.76552390      -0.12823007      -2.09317635      -0.44576317 
+O       5.68611478       0.53297732       5.48599692      -1.70664007      -1.82203864       0.13198989 
+O       0.53561140       1.14205537       6.01734017      -2.58422494       2.68478697      -1.56225832 
+O       5.90432976       5.56714854       5.79429993      -6.38860251       4.77570476      -6.96656423 
+O       0.58516626       6.29991376       5.99874441      -0.24869570      -1.31361032       1.93942669 
+O       8.10210368       0.85695682       8.30161680      -2.72441480      -1.74273158       1.42207167 
+O       2.96090856       1.11579851       8.53959643      -0.93721446      -0.43802281       0.15431602 
+O       7.63987558       6.25057210       8.43903052       1.54975414      -0.72344945      -0.96615845 
+O       2.53034128       6.03248644       8.10133155      -0.08561302       0.01303945      -1.64209973 
+O       7.58252098       0.78742784       3.32844440       2.05915590      -2.46699968      -4.06534431 
+O       2.63903974       1.14434985       3.06981697       0.16881295       0.62334266       0.59220553 
+O       8.11378867       5.89677945       3.10439382      -1.80505418      -0.15183563       0.65225679 
+O       2.87959012       6.23992803       2.82899245      -1.23328676      -0.64348924       0.86292809 
+O       8.11921278       1.04590009       0.41056606      -2.32751339      -2.72288144      -0.20263085 
+O       2.69157315       0.51417792       0.58098302       1.61871053      -0.26341908      -1.03041314 
+O       7.48430297       5.50147281       0.68191439       2.93286379       3.89244036      -2.40821056 
+O       2.77357197       5.69457762       0.22533010       0.00997554      -0.51387362       0.55873840 
+O       8.13650687       0.83410158       5.75751585       0.09497565      -0.57279533       0.92991387 
+O       2.81921820       0.95151999       5.76230481       1.98837336      -0.08328391       0.01977503 
+O       8.14565192       5.94878780       5.78585789       1.54968986      -0.49775146       0.25341696 
+O       3.21984286       5.96085220       5.70147839      -1.47283180      -1.71170694      -2.29758436 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290108.32799 pbc="T T T"
+Zr       3.67357905       6.58392047       7.35125268       2.75579986      -1.61331546      -4.31786625 
+Zr       8.88021873       6.53404609       7.65969017       0.97663146       3.47490115      -1.13008853 
+Zr       3.95490194       1.48431492       7.55910063      -5.45780560       5.45089805      -3.59766838 
+Zr       8.82657904       1.26574959       7.65112310      -2.39893986      -0.45497822      -3.54512793 
+Zr       3.88174658       6.32721576       2.44324418      -1.36916548       3.20733714      -3.73005917 
+Zr       8.78779295       6.74104924       2.05314370      -0.64578476      -0.26185891      -1.46610446 
+Zr       3.57610227       1.43563696       1.96069687       5.25194344      -2.13547317       5.18107861 
+Zr       8.54646698       1.42283276       1.86860903       1.50347457       0.60947993       0.71230731 
+Zr       3.79267408       9.18177575       9.63941057      -3.61848405      -3.30185898       6.59928066 
+Zr       9.03200251       9.03874131       9.83791623      -0.89622071      -0.74731854       3.58686761 
+Zr       3.71708299       4.05815824       9.85445669      -1.69292799       2.22062939      -0.05319994 
+Zr       8.76163284       4.16351475       9.95881279      -0.87363999      -3.00189905       2.39760636 
+Zr       3.76466248       9.33300705       4.68170735      -1.06846882      -0.55666690       0.54166615 
+Zr       8.80022381       8.98236988       4.79646697       2.72586562      -2.23880245      -0.84849375 
+Zr       3.68051499       3.85186289       4.75693047       1.66310499       0.88902815       1.68359366 
+Zr       8.80086404       3.90452359       4.80345435       0.32496392      -1.02462828      -0.50304796 
+Zr       6.02587593       6.65729819       9.95808898       0.89077022       1.61767940       2.12549555 
+Zr       1.56315667       6.60536895       9.80748841       0.01731104      -2.13239966       5.86558474 
+Zr       6.03552028       1.53211484       9.95538961       4.27900393       2.32897654       1.97183335 
+Zr       1.08875304       1.56638671       9.99890899      -1.05263860      -0.79783190      -0.60561693 
+Zr       6.27791897       6.46419862       4.72580724       0.16029209       1.01426207       1.78970615 
+Zr       1.15782380       6.36222486       4.85782717      -0.40999299       3.71084734       0.33209918 
+Zr       6.33803087       1.40914421       4.67342541      -1.71766058      -1.31048619       3.68122933 
+Zr       0.92733053       1.49975563       4.82020742       0.63023484      -1.66561047      -2.33269465 
+Zr       6.24998118       9.14705864       7.25414273       1.65434801      -3.85317363       0.27951903 
+Zr       1.33924950       9.13446998       7.14586866      -0.48476805       1.58836484       0.11445843 
+Zr       6.54862974       3.80703118       7.31793119      -3.07431914       1.26181471      -2.95073608 
+Zr       1.17645065       4.21129547       7.48771998      -0.82693168      -1.81689248      -0.02207866 
+Zr       6.21727265       9.02144287       2.12885594      -0.92471924      -0.14300185      -1.15040108 
+Zr       1.52092765       9.01399102       2.14419360      -3.94955497       1.06725417      -2.45289834 
+Zr       6.28423268       4.10056692       2.21249425      -0.54681394      -1.98125847       0.88839712 
+Zr       1.13291621       3.96689560       2.39531089      -1.10091246      -0.71138033      -2.17788581 
+O       4.93535054       8.14650690       8.56905675       3.90572220      -1.16093478      -0.33877137 
+O       0.35857678       7.58150775       8.74475565      -3.69646072       1.84454553      -2.80166920 
+O       5.08707777       2.97662001       8.38349840      -1.35984187      -0.86965981       1.47507769 
+O       9.87310361       2.42034760       8.58109551       2.87626652       3.04647951       3.22714679 
+O       5.31138695       7.85842648       3.46986189      -2.00513870       0.09365525       0.28750024 
+O      10.09514832       7.16621649       3.48279126       0.44627887       0.78401117       0.67069691 
+O       4.62049795       2.89217815       3.17137274       1.03732801       1.86262276      -1.83200527 
+O       9.83105314       2.49996771       3.45372343      -0.01035231       0.20839896      -0.25278120 
+O       4.71469357       8.01556615       1.01963994      -0.24218902      -0.62269418      -2.47391107 
+O      10.04053283       7.78711442       0.76877360      -0.88988629       1.56309464      -0.63531828 
+O       4.88561270       2.93479989       0.58024122      -0.46310439      -0.85906497       1.15925526 
+O       9.69656028       2.79087275       0.89949943       1.40520684       0.85293639      -1.81660549 
+O       4.97930756       8.13760238       6.07878397      -1.63899110      -2.34947604      -2.38982322 
+O      10.03371497       8.07530379       6.29355785      -1.44874464      -1.34303495      -1.09604767 
+O       4.84881882       2.70557745       5.88492028       2.03179104      -1.14989556       0.02196791 
+O       0.13180762       2.75983966       6.13554712      -0.84800783       2.29622922      -0.59981932 
+O       7.51082301       7.94520295       8.98163717       1.42834259      -1.18662856      -2.73861077 
+O       2.76403291       7.85236868       8.50788464      -4.00926264       3.36280424       1.99163285 
+O       7.45991875       2.77757006       8.74517861       1.62780359       0.50700757       0.33184518 
+O       1.81752873       3.32089681       9.36758770       0.53315482      -0.84011684       0.18733663 
+O       7.73593807       8.12662813       3.24408532       0.76515967      -0.46713875       1.69493756 
+O       2.66447133       8.20129848       3.36480751       3.10213236      -3.34501526       3.50060582 
+O       7.17945424       2.55427926       3.66214533       3.77275523       6.27323560      -3.35302774 
+O       2.35877944       2.84594467       3.91131524      -1.96035763      -1.14647840       0.05887571 
+O       7.21189016       7.90479733       0.95193478       2.48867053      -1.13008985      -0.15004391 
+O       2.42081490       7.39332293       1.08511159      -0.99884142       2.17496447      -1.22926145 
+O       7.22258494       2.79129604       1.01699164       1.44157782      -1.54527263       0.01387169 
+O       2.31611691       2.28150144       1.01911239      -3.78087849       4.86234061      -0.71856819 
+O       7.51743883       7.32285905       5.95224338       1.89357380       0.97479753       2.47336992 
+O       2.30607692       7.92827162       5.92677736       1.50286745      -0.48025730       0.05222672 
+O       7.60912926       2.73147456       6.08635325       1.17650679      -3.46466786       2.29137807 
+O       2.71457646       3.27610610       7.06976940       2.39174327      -3.74504198      -1.24197203 
+O       4.54678181       0.63067403       9.22209416       0.96160583       2.06531189      -2.05544306 
+O      10.10441656      10.10316200       8.60640189      -2.12073465       0.36038607       1.18283274 
+O       4.86274058       5.63623958       8.79342725       0.59761276      -1.24924118       2.34409653 
+O      10.11993561       5.11188187       8.98395419       0.53306534       2.16686329      -1.11976932 
+O       4.63594872       0.83275751       3.95584392      -0.99631809      -4.25243832      -0.57697752 
+O       0.02144657       9.78585164       3.54435656      -1.54579717       0.71018344       1.50297255 
+O       5.06896319       5.23530320       3.58894130      -1.29596957      -0.77271024       1.34516022 
+O       0.44573179       4.78465199       4.09473408      -2.73532834      -2.37032231      -0.96621747 
+O       5.14792036       0.38507398       1.01342150      -0.19946937       0.02482387       1.41251299 
+O       0.16797362       0.38031431       1.08432487      -1.96776599      -0.30633331      -0.97077039 
+O       5.35767400       5.54177832       1.26953109      -2.85908530       1.20357277      -0.76652592 
+O       0.16945614       5.21864204       1.08875319      -1.56725127       0.27361441       1.23829724 
+O       4.85149999       0.20849307       6.61361723       1.04116124      -0.37992194      -1.65566755 
+O      10.05650613       0.39956054       6.22722972      -0.73471915      -1.16352368      -0.75589978 
+O       4.96179448       5.27277721       6.51001259       1.14948942       0.07507605      -2.24496766 
+O       9.86415117       5.41048373       6.43844036       0.70106368      -0.54025201      -2.27066887 
+O       7.10498299       0.30733738       8.46516990       0.80651820       0.93386009      -0.82301755 
+O       2.15191931       0.59218300       8.46681268       1.90230654      -0.84228025      -0.70927549 
+O       7.59847900       5.18613089       8.16200188      -0.41845902       0.28975803       1.85786640 
+O       2.67598346       5.39226452       8.57546792      -1.90596382       0.60217278      -1.13669572 
+O       7.09400035       0.45553078       2.88498737       0.29074960      -1.26087658       1.78561273 
+O       2.26249809       0.41581220       3.27836366       1.22117384       0.53124119      -0.98978400 
+O       7.66384839       5.34672933       3.11976580       0.81721322      -0.05191821       0.32134137 
+O       2.51003110       5.10141662       3.28041369       1.41714189       2.61216875       1.71344110 
+O       7.60747045       0.42424839       0.42483005       1.73857865      -1.29277204      -0.09790553 
+O       2.71801449      10.09758188       0.81255199      -0.51944242      -1.01169583      -1.12045172 
+O       7.44841230       5.28769333       0.55971145       2.18921274       0.83391110      -1.27580506 
+O       2.71693120       5.28294446       0.88272327       1.76723659      -3.60288748      -1.18916599 
+O       7.34864423       9.90974134       5.76341309      -0.26499862       3.06336835      -0.65879383 
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+O       7.22993143       4.88892129       5.46322406      -0.05990944      -0.00898788       1.27734631 
+O       2.33717128       5.29765974       6.00535895       0.88373348       0.33157555       0.47237925 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290113.31673 pbc="T T T"
+Zr       1.33375654       2.74434518       9.06212312       1.10594617       0.46927598      -0.60552071 
+Zr       6.42170493       2.74342942       9.21221083       1.94874897      -1.56168896       0.44939148 
+Zr       1.61541877       7.71810303       9.09009540      -1.15673821      -1.49599491       0.40944239 
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+Zr       6.54034212       2.48210025       3.95963162      -0.52544627      -0.08437760       1.90576544 
+Zr       1.49223493       7.55796188       3.88267404       0.20334983       2.07666860       1.06832314 
+Zr       6.81746502       7.86563466       4.10572730       0.71546463      -0.86019772       1.32561204 
+Zr       1.49158561       5.10835431       1.53191340       3.51125595      -2.04344101      -5.41318475 
+Zr       6.46348856       5.27154816       1.69543541      -1.52233405      -1.84636301       0.75050284 
+Zr       1.62986388       0.18834136       1.07951038      -0.47802407      -0.52478637       1.67736749 
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+Zr       1.08392430       0.08484809       6.37675298       0.60013625       1.13877080       0.21305017 
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+Zr       4.01989392       2.65073899       1.09559511      -1.48982892       1.62668814       2.51404793 
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+Zr       3.77557778       7.78868069       1.64615390       1.45743721      -3.09505798      -2.23399792 
+Zr       8.99354278       7.40776654       1.52464464       3.37922805       0.01255835      -0.36774337 
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+Zr       8.93017661       2.57857351       6.69293103      -0.70299449      -1.28020678      -0.87411292 
+Zr       4.02137097       8.02104950       6.64745567      -2.05284328      -3.53605666      -2.18641347 
+Zr       8.99462220       7.70739759       6.60875577       0.85757326      -0.27176172      -2.13316050 
+Zr       4.18287266       5.30592623       9.34567694      -3.94078168      -0.02701043      -1.64626255 
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+Zr       3.89283305      10.11396409       9.02825004       0.06164755       0.73378414       2.50751946 
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+Zr       9.47843933       5.04910258       3.91970216      -1.37758216      -3.39576429       1.60742644 
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+O       8.18357491       9.12915176       5.21307026      -2.72146480       0.34681141       0.92262798 
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+O       7.77686445       3.70798283       2.87890526       0.83035180      -0.35430594       0.13802503 
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+O       8.06425511       8.66350689       2.69227738      -4.31543322       0.94905478       1.33909196 
+O       2.62498451       3.98940957       7.86390107      -0.29356883       0.81535448       1.32559176 
+O       7.91030385       3.80336816       8.05199803      -2.46768401       1.41132156       0.89408394 
+O       2.45676908       9.27156994       7.74455439       1.92110060      -1.22596931       0.18177719 
+O       7.66308858       9.20839116       8.15918252       0.78491657      -2.23803550       0.93698211 
+O       5.32816768       4.30652197       0.23966716       2.54197433      -3.07709712       1.24244945 
+O       0.46652466       4.03713907      10.23219861      -1.94306751       1.79786449       0.20911933 
+O       5.38835455       9.09600998      10.21472388       0.87149948       0.94987875       1.96793030 
+O       0.52399756       9.02757287      10.08143678      -0.59757453       3.01662910       0.06756929 
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+O       0.21050893       8.66732782       4.92882907       2.93816046       3.66265168       0.47478245 
+O       5.11798413       3.83326057       2.76377466       3.38568633       0.62431716      -0.01888606 
+O       0.36348308       3.72423320       2.20400331      -2.33707132      -0.77741374       2.89855936 
+O       5.34590916       8.62208389       2.69395968       0.38136511       2.83058248      -0.74157033 
+O       0.07104777       8.88134703       2.38903915       2.88444721       0.53957560      -1.08483699 
+O       5.02700738       3.45159994       8.09206418       0.41896083       0.96024254      -0.96611314 
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+O       5.17813720       8.71009654       7.97115100       0.71962215      -0.04319652       1.25839960 
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+O       2.67282440       0.98213710       4.60342629      -2.49970112       0.15183660       3.54632714 
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+O       7.92398070       1.19568975       2.63060988      -0.56711507      -0.81389803       0.15915496 
+O       3.38942325       6.53529032       7.85870496      -1.40692284       1.30876644      -0.39913574 
+O       8.24005162       6.69998428       8.12953777      -0.77025880      -0.51076368       1.22881454 
+O       2.39738248       1.60209676       7.51036587      -2.30028877      -2.18245770       0.04408476 
+O       7.58949972       1.51242951       7.91100092      -1.32111974      -0.21965134       0.65899610 
+O       5.46405845       6.72615047       0.65196719       0.26812294       0.27150257      -0.27894337 
+O       0.09752330       6.72057881      10.23283865      -0.35896133      -1.05405093       1.39331354 
+O       5.14783270       1.46493859      10.27253803       1.37740266      -1.03523121       0.19457818 
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+O       5.12398264       6.14619753       5.85527248      -2.54482014       1.24640533      -0.51157306 
+O       9.73152224       6.57982751       5.06843838       1.41178782      -2.86315869      -0.15856650 
+O       5.08534720       1.16632005       5.00002757      -1.21770357       1.39566458       1.87668430 
+O       9.95480954       1.38284365       5.28628696       1.37773981      -2.11241331       0.53623188 
+O       5.20966292       6.55370221       3.28313814       1.77355239      -1.34628896      -0.52899409 
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+O       5.43671502       1.19720593       2.75620263       0.67235032      -0.98111169      -3.11049243 
+O       0.32274347       1.31287514       2.85872260       1.53730810       1.10778484      -3.39342900 
+O       5.83065000       5.98781605       8.43634203       1.35315696       0.93176377       0.59704587 
+O       0.64328008       6.55472964       7.74496553      -0.94699427       1.02880122      -0.22254632 
+O       4.72409808       0.95202532       7.67314680       3.21468743      -1.10580259      -0.26266913 
+O      10.06795531       1.46261381       8.05309406       0.67780696      -0.79353368      -0.20019483 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.95934 pbc="T T T"
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+Zr       7.59786703       4.16790059       8.49769005      -2.90126848      -0.83904217       0.97732433 
+Zr       2.64981298       9.35689162       8.50730121       0.38777390       3.08714196      -0.46053610 
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+Zr       2.49013089       4.19078313       3.05268444      -1.59557327      -0.41304719       3.20981074 
+Zr       7.45625575       4.17578067       2.95352758      -1.04554002      -1.63367135      -0.16691334 
+Zr       2.43752517       9.30535698       3.30542460      -0.35696991       0.10766875      -0.62953064 
+Zr       7.38572288       9.16271262       3.16256304       2.27439434       1.17985029       0.35438316 
+Zr       2.36200993       6.71705740       0.55747618       2.45273224       0.52706202       0.16694670 
+Zr       7.40449289       6.66979153       0.67936702      -1.78093656       1.24402278       0.96013891 
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+Zr       7.75197138       6.61573890       5.69652913      -1.98535517      -1.25912006       3.41112300 
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+Zr       9.91105625       7.10213797       8.53783175      -0.78326341      -2.81510141      -1.33743175 
+Zr       5.26909066       1.70796599       8.31970982      -0.20285657      -0.12502639       0.33091392 
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+Zr       5.07206508       6.91783819       3.38620255      -3.71171454      -3.06631654      -1.22745443 
+Zr       9.89650063       6.60240300       3.39214269       3.06413905       2.30723542      -1.32775290 
+Zr       4.78479240       1.75654270       3.37208024      -0.12314384       0.44439342      -0.29158628 
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+O       3.61543365       5.37743341       9.20963253       0.10783495       2.58703517       4.36671320 
+O       8.53265878       5.89473347       9.87019612       2.11159436      -2.90859414      -1.20352603 
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+O       8.53258057       0.39394244       9.90172759       2.65167584       0.25534047      -0.87299686 
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+O       9.27936717       5.60878893       5.00863309       0.37011149      -2.40134723      -0.47317740 
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+O       4.13451756       5.86320095       1.73239182      -0.53374782      -2.45649789      -1.37160273 
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+O       6.66237883       5.83217610       3.84975204       2.48523261      -2.99262285       0.81891927 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.56215 pbc="T T T"
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+O       0.28875305       7.84701190       5.74176311      -1.92447805       1.60727645       2.30627945 
+O       4.65401601       2.54304561       5.65556765       0.54610605      -2.07908624       1.72819051 
+O       9.94179379       2.58099793       5.74589046      -0.38349517       1.45936447       1.00601883 
+O       7.38827947       7.82001947       9.18055609       1.68814724       1.51231464      -2.94494600 
+O       2.35103692       7.71241758       8.78071422       0.90951122      -0.19602569      -0.79832780 
+O       7.40784808       2.90926640       8.62453611       2.21209746      -1.08262957       4.27311252 
+O       2.34830948       2.55000745       8.90537609       0.68478664      -1.40777597      -0.82300277 
+O       7.41793904       7.26228438       3.76488325       1.75016577       4.70342511      -1.18564297 
+O       1.95056334       7.94101193       3.73986546       2.20552698       0.28784823       0.48983428 
+O       7.59867195       2.33451451       3.92483881      -1.42148730       0.68480778      -0.24495392 
+O       2.52662386       2.71888283       3.61604091      -0.92998268      -0.25656797      -0.11871461 
+O       7.50302501       7.60105493       1.18470058      -1.21005216      -0.46536332       2.04243347 
+O       1.85941876       7.46015668       1.18219283       5.74109708      -2.86101906       1.20346167 
+O       7.29093935       2.32450465       1.27752774      -1.01141035       3.24736899      -0.91042849 
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+O       2.82522740       7.81713641       6.16019809      -4.50676392      -0.58970708       0.92929712 
+O       7.16981479       2.74352896       6.23464473       2.07090114      -1.00155489      -0.34911982 
+O       2.23470260       2.74622761       6.11039465       0.55063219      -2.99243436       1.17335798 
+O       4.94085867       9.91246233       8.95577202      -3.25818129       0.68854575       0.79131989 
+O       9.46800402       0.13316539       9.03459768       1.96231986       1.92882252      -3.87557160 
+O       5.08021167       5.10011696       8.93283724      -1.71488519       0.06087132       0.59557831 
+O       9.66158198       5.35671834       9.21672394      -0.96395436      -0.99872017      -0.26223229 
+O       5.11176587      10.10080372       3.77033430      -2.87871253      -0.49759384      -0.86808417 
+O      10.14876561       0.32598867       3.55356710      -1.92673238      -1.32613990       1.27194668 
+O       4.91956471       5.17502757       3.81317578       1.85010160      -0.67501824      -2.87511991 
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+O       5.00921896      10.04315164       1.14870611      -1.63707080       0.07648242      -0.04719095 
+O      10.07777187       0.04411267       1.03778454      -3.09188961       1.55337296      -0.74647232 
+O       5.13724313       5.17302268       1.17188783      -2.11381419      -0.77827318       1.18080338 
+O       9.95111355       4.80456573       1.33492701       0.78077101       1.57833757      -0.32446048 
+O       4.63200494      10.03325521       6.58958051       0.06188277       0.13750330      -2.56448308 
+O       9.73116251       0.31901986       6.20783946       0.63491110      -2.91474868       0.77782824 
+O       4.98530987       5.25259540       6.08305264      -1.00020945      -1.23398128       3.71401915 
+O      10.10583998       5.29277369       6.28256850       0.17516753      -0.11956781       1.89799879 
+O       6.94546445       0.52082911       8.37695565       4.14286869      -0.65096520      -3.77024464 
+O       2.01575705       0.28817695       8.61647199       0.95845288      -2.53274293      -3.37911418 
+O       7.39076551       5.34611604       8.30515196       0.05474143       0.06076701       1.87545618 
+O       2.09689482       4.79513709       8.88242020       0.24050320       3.25378101      -0.64315278 
+O       7.67216422      10.04438646       3.39066797      -1.83129980      -1.61909161      -0.93183590 
+O       2.36781925       0.29507692       3.11809525      -0.34861429      -1.51949594       3.36729250 
+O       7.52885332       5.02237994       3.65207003       0.89480996      -1.72006703      -0.81741819 
+O       2.61942816       5.29987381       3.61378078      -2.80197963      -0.37787525      -1.75204516 
+O       7.37316633       0.04167265       0.92250163       0.22576485      -1.63020872      -1.55065845 
+O       2.19285238       9.81560577       0.77714831       1.89175523       1.29710685      -1.65193785 
+O       7.30080197       4.95296783       1.11162003       3.95035503       0.91047482      -3.00125191 
+O       2.56749794       4.95241240       0.81193892      -1.53205084       0.14402268       2.38804716 
+O       7.00618318      10.11287547       5.67509377       2.72070482      -1.52428410       2.60763960 
+O       2.22643757      10.08341338       5.81980651       0.61113396       0.58143831       0.93183558 
+O       7.57273457       5.30316131       5.97267239       0.56908577       0.15793985       1.10261955 
+O       2.52506289       5.04306191       6.13854035      -3.29855332       4.61780934       2.94326607 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.35231 pbc="T T T"
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+Zr       9.50529060       8.60430746       6.72283159       3.54312377      -3.35413322      -2.49419579 
+Zr       4.97602093       3.30889011       6.39012035      -0.32827240       0.58753029      -1.11231849 
+Zr       9.96595722       3.05210082       6.62586334      -0.41743113       1.88592395      -0.74302312 
+Zr       4.34491759       8.53701645       1.78660238       2.13149239      -0.19470098      -1.70255273 
+Zr       9.71531628       8.46159057       1.26774095       1.99542892      -2.22395803       0.26758990 
+Zr       4.89207946       3.57247915       1.19545314      -0.67908640      -0.48803446      -0.59788306 
+Zr       9.79587811       3.06420278       0.98122893       0.30991129       2.77320366       0.20670205 
+Zr       4.63668592       0.66395493       9.27535719       2.88984606      -0.29822133       0.19036030 
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+Zr       4.74861543       5.84415501       9.26995695      -2.05621483      -3.12956593      -2.01679913 
+Zr       9.64804634       5.73755995       9.28332078       3.49404039      -0.41202827      -0.80622226 
+Zr       4.96466016       0.95650885       3.96912776      -1.10126196       1.98931591      -2.14692592 
+Zr       9.69054488       0.69218855       3.89808116       2.53398903       1.18844795      -1.04267658 
+Zr       4.75885991       5.45394874       4.01844762       2.02704797       4.41584614       0.13559306 
+Zr      10.07327310       5.74144487       4.24461199      -3.62852971       0.80941319      -2.57907940 
+Zr       7.17984554       8.44285957       9.01229846       3.31788792      -2.48168813      -0.55864127 
+Zr       2.27491082       8.04091387       9.35983964      -2.65439539      -0.79257862      -2.07859086 
+Zr       7.10423043       3.14092302       8.71318482       5.20119160       0.99447280       2.84190634 
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+Zr       7.13542872       8.47791191       3.89000272       2.07646594      -3.59763449       0.29131179 
+Zr       2.22038927       8.33233008       4.07431736      -3.38559237      -0.73251129       1.17224508 
+Zr       7.62837461       3.59159302       3.82151997      -1.15800154       2.72352019      -2.26970124 
+Zr       2.13839298       3.20053663       3.80551492      -0.11859362      -1.48752861       0.21274261 
+Zr       7.02189384       0.61033749       6.34931720      -0.68843057       2.36275285       4.13550555 
+Zr       2.30555227       0.63751669       6.49913548      -1.58434086       0.18287340      -2.97828744 
+Zr       7.24620887       5.91790201       6.43777390       1.05551568       1.41613369      -1.55430161 
+Zr       2.27450081       5.65455896       6.33757784       0.43551502      -0.35144595       2.46910730 
+Zr       7.22094409       0.62859036       1.31199676      -0.27817741       1.40066452      -1.89339522 
+Zr       2.17488486       0.88815039       1.48043706       1.59836786      -3.78829739       1.61442207 
+Zr       7.30529420       6.13532562       1.38699561       2.01977096       0.12161215       0.92362292 
+Zr       2.05997317       5.83493037       1.48130882      -1.78196576      -0.24459771      -0.93209388 
+O       5.96342463       9.51796052       7.81324643       1.05358725       3.22473792      -0.40101009 
+O       0.87213275       9.84309066       7.68845924       0.56620309      -1.69455291      -1.53258056 
+O       6.25038035       4.56873422       7.54733682      -0.88820054       0.43341861       0.27313900 
+O       1.28215269       4.96562913       8.35883992      -0.06993416      -0.59542354      -2.38887537 
+O       5.88533577       9.76926529       2.62897429       0.33860578       0.89804048       0.04976828 
+O       0.90687813       9.42551244       2.43962084       1.42522193       1.45877772       0.73970562 
+O       6.30886427       4.92974991       2.70139469      -1.37240849      -2.00356058      -1.19323636 
+O       1.03323475       4.60705329       2.83307132       2.62592299      -2.44049396       1.63500152 
+O       6.29327939       9.10095110       0.11838278      -2.10758972       2.94746078       3.62488658 
+O       1.42563684       9.62734764       0.18125861      -1.85959841       0.22024431      -3.16286184 
+O       6.22197516       4.22677562      10.17353005      -2.60730105       1.14536875       1.36380096 
+O       0.97153272       4.49876615       0.24756217      -1.03441672       0.03272403       0.54465791 
+O       5.73053172       9.52268980       5.23337157      -0.74647546       1.21494667       0.16574237 
+O       0.40489875       9.35075979       4.97228831       1.00144097      -0.23690620       0.58649608 
+O       6.16452525       4.58801277       5.10732497      -3.39349611      -1.14632996      -0.14472748 
+O       1.03301057       4.32957020       5.45938281       0.55020064       0.29717464      -0.80652934 
+O       8.47454186       9.80692583       7.86200340      -0.94179699       0.33172185       0.23056780 
+O       3.69092669       9.03575496       8.54972051       0.45982226      -0.43531057       0.38586028 
+O       8.93542339       4.55791553       7.91131039      -0.94420779      -1.50473604      -1.77060274 
+O       3.64444428       4.06916760       7.54722407      -1.63560163       0.49723685       1.61871005 
+O       8.67376488       9.56801750       2.62764301      -2.87326599       3.70876936      -0.79295367 
+O       3.25123258       9.99625251       3.37808944       1.18749803      -2.45043530      -0.77241023 
+O       8.91441365       4.87121357       2.73475343      -1.85215185      -0.88568380      -0.65798345 
+O       3.78577361       4.92656935       2.43093949      -0.66944786      -1.98315587       0.03153424 
+O       8.85414228       9.78128153      10.20363807      -0.05231869      -1.07639756       1.95861979 
+O       3.75234470       0.00581496       0.61952000       2.12504492      -2.17048227       0.57048731 
+O       8.62162393       4.35305433       0.02648202      -1.16064912       0.98738483       1.43474465 
+O       3.40945705       4.73071665       0.03405765       1.62732492      -1.39455729      -0.83624139 
+O       8.22876024      10.13625870       5.06240308       0.03012315      -2.20063160      -0.59486158 
+O       3.05197130       8.93971528       5.99219043      -0.92044369       1.17251272      -1.06869580 
+O       8.44120850       4.77080534       5.31778221       3.06592381      -0.63604897       0.31326131 
+O       3.54252766       4.21034008       5.04135404      -0.97546979       0.80497220      -0.39635896 
+O       5.87220895       2.13156110       7.72038120      -0.84865888      -3.28832839      -2.06434374 
+O       1.44597318       2.16924613       7.79587422      -4.30641075       0.02693327      -1.20293952 
+O       6.01440273       7.04966717       7.90827063      -2.44518540       0.05874651      -2.30865886 
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+O       0.94702555       1.97158811       2.54292775      -2.71191712       2.09633791       2.94620794 
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+O       0.71948000       6.94386288       2.55921577       1.09196743       0.75324584       1.32260930 
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+O       1.56555696       2.12644969       0.13046447      -3.09615813      -1.09996235      -1.12542997 
+O       6.05420649       6.76010386      10.05576266       2.18049625       1.06674627       4.48262234 
+O       0.93853059       7.14656712       0.08037080      -1.75093915      -1.32638795       1.73138265 
+O       6.30702165       2.16950852       5.13172588      -1.12691194      -2.02746048      -1.12281685 
+O       0.93534971       1.71926405       5.16736985       0.72314407       1.08130837       0.33151617 
+O       6.23328231       7.08547170       5.00568599      -2.79066762      -0.79626411       1.77665710 
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+O       8.25026616       7.24303245       7.47512689      -1.05005552       0.17815579       0.92636280 
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+O       3.59294896       2.04927132       2.55972020      -1.18637605       2.28619239      -0.13529782 
+O       8.61665402       7.35343099       2.49730497      -3.53310795      -1.55017490      -1.71846334 
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+O       8.95553292       2.08706860       9.80417675       0.53034314       0.09522257      -0.22089390 
+O       4.13819360       2.32355638      10.05662544      -2.00819873       2.32304355       0.95575436 
+O       8.47393358       6.98952999      10.34789241      -0.85163021       2.34196558       0.19338999 
+O       3.34874199       6.96498946       0.33421108       2.90304856       3.33226878      -1.19720856 
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+O       3.52442168       6.72894979       5.16015585       0.89395358       0.19981701      -0.41695741 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.85011 pbc="T T T"
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+Zr       5.46461746       0.54609355      10.32804702      -0.16964995       0.47394700      -2.80903914 
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+Zr       7.51820320       5.62006415       2.61785303       1.83578680      -2.73097268      -0.93164053 
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+Zr       8.10456426       5.68882893       7.39504046      -2.54150162       0.59122546      -0.29681629 
+Zr       2.66541786       2.93270561      10.22510131       0.69076464       1.07810512       0.17150932 
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+Zr       2.79028646       8.25028185       0.01156713      -1.17893994      -0.69277855      -4.43514530 
+Zr       7.80611723       8.01259419      10.06694617       3.50030078       0.46654164      -1.60622144 
+Zr       2.76530442       3.06579748       4.84666431      -1.17622550      -0.31557424       2.34768826 
+Zr       7.48798115       2.59571060       5.01666137       3.82483571       3.44433081      -0.41861639 
+Zr       3.04063437       7.97340761       4.58186775      -0.48259928      -0.34406550       1.15285534 
+Zr       7.92593402       8.13553085       4.98736032      -0.17649606       0.40774461      -1.54595338 
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+O       6.35516972       2.18905838       0.67452353      -2.50733101      -0.22189563       1.05602832 
+O       1.33326729       6.80775576       0.42963049      -0.20545442       0.46488002       1.20923221 
+O       6.32829422       7.23354962       0.47259623      -2.74452810      -1.45163674       3.42586582 
+O       1.41913930       2.01756407       6.48469587       1.51043145       0.12106520      -1.67249259 
+O       6.51095266       1.48964945       6.24293138       1.58967447       1.14058277       0.62476135 
+O       1.43586893       7.12146996       5.79386342       2.06196799       1.58692509      -0.58392404 
+O       6.71252243       6.50886049       5.55828968       0.82812866      -0.61362750       1.40970121 
+O       1.91631105       1.90049595       3.57754054      -1.51988221       0.90820712       1.02576204 
+O       7.04385057       1.88974619       3.09701943       0.93956854       1.06310927       1.01854555 
+O       1.83401124       6.64885672       3.32432727      -2.25017892       0.86233662       0.61586930 
+O       6.78922566       7.28268748       3.18305668       0.69284038       1.34550567      -0.00606383 
+O       1.67111694       1.60543123       9.12978084       2.06270977       0.54359924      -2.63284203 
+O       6.64553947       1.62793409       8.65496612       0.63323937      -1.55711693       0.45063310 
+O       2.28674204       7.23373083       8.17031031      -1.24674936      -0.67022884       1.29116354 
+O       6.56814673       6.79055686       8.41272177       2.18263087      -2.41174362      -1.46250857 
+O       3.78936764       1.82163638       1.54625988       2.80238725       3.25663126      -3.42143428 
+O       8.68006594       1.48974988       0.75791567       1.20471658      -0.52613475       0.29945468 
+O       3.68166998       7.35832408       1.53542705       0.86791204      -1.87547234       0.72162633 
+O       8.94724210       6.51977216       1.28464738      -0.03188811      -0.21402974      -0.28764453 
+O       4.27074332       1.47718789       6.34827475      -4.29923186       2.16181399       2.45265273 
+O       9.04131146       1.83155144       6.22946712       0.15159894      -0.66278653       0.12889468 
+O       4.24955954       6.47728819       6.53629819      -0.97293184      -2.83444519      -1.12147965 
+O       9.36375606       7.04378927       6.25411563      -2.06021847      -1.85321547       2.28729585 
+O       4.80167825       1.53686723       3.72913490      -1.98221104       0.53813398       3.26584900 
+O       9.56555535       1.32072686       3.48399400       0.06957735       3.04665494      -0.73510950 
+O       4.53744565       6.89138893       3.72558291      -1.04619117      -2.03949763       1.99409632 
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+O       4.44539563       7.15014249       9.22904764      -2.80797811      -1.62703875       1.94766550 
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+O       6.10251460       4.75461112       1.44723810       1.18120982       0.88928331       0.66979914 
+O       1.44689601       9.26434681       1.66508013       0.93604189       0.66088553      -0.14439682 
+O       6.44103372      10.02477270       1.61456686      -2.71327463      -1.15138989      -2.76049854 
+O       1.57949550       4.73395870       6.59235057      -2.95986890      -1.50245429      -2.31089094 
+O       6.83158632       3.84588535       6.59010575      -0.88512446       1.69200557      -0.22135228 
+O       1.61797229       9.57638646       6.72137185      -0.07579486       0.85149949      -0.17442850 
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+O       1.21083769       4.11907638       4.18585485       1.19732302      -0.87768586      -1.51823781 
+O       6.34087407       4.14228678       4.01081947      -0.45792062       0.68255186       0.23387765 
+O       2.08245852       9.77113443       4.16438276      -3.20990612      -1.24204826       1.69819941 
+O       6.83913554       9.67337342       3.99721046       0.49189167      -0.38616539       0.40533481 
+O       1.35629402       4.17803826       9.06972782      -0.26324153       0.71804320       0.47294693 
+O       6.33110239       4.10326562       9.18566203       0.00873276      -0.14260042      -0.88995461 
+O       1.24288129       9.27132401       9.42984090       0.98364991       0.09356465       0.41384394 
+O       6.78714095       9.26907010       9.12454403      -1.86110571       2.65669865      -0.04037396 
+O       3.88466431       4.64817709       0.53688442      -1.64097021      -1.06646323       0.02863621 
+O       9.15267645       3.93282582       1.04736350       0.82555593       0.07352140      -1.55121551 
+O       4.09460543       9.48410703       0.87510549       0.88610436       2.32362482       1.37396054 
+O       8.88326091       8.92432623       1.16660283       0.54143779       0.73833435      -0.40634014 
+O       3.97602264       3.82447789       6.41738006       1.83093603       0.59067427      -5.38760065 
+O       9.43993654       4.19881280       5.99277984      -2.13864556       3.26271077      -0.06078129 
+O       4.20357213       8.77781857       6.00338661      -0.54591732       2.55623651      -0.04740525 
+O       9.15107597       9.48372260       6.19459639       1.85651467      -0.96497346      -3.03298928 
+O       3.76556028       4.07390465       3.28491076       0.36870298      -0.13233766       2.53478916 
+O       8.89722227       4.09037384       3.35488444      -1.06953766       0.73563134       1.64866430 
+O       4.22105512       9.48826801       3.79550603       1.06249657      -1.64885683      -3.97020703 
+O       9.39227064       9.20004313       3.68317122       0.69597665      -1.24151141       0.13500192 
+O       3.90842581       3.97146394       8.50832808       1.59452533      -0.71155969       5.02564542 
+O       8.81607422       4.35259437       9.03801198       1.65229682       3.30538078      -4.21703194 
+O       4.04722008       9.52401466       8.78171773      -0.13162843       0.95745490      -1.62177940 
+O       9.29661413       9.43825188       8.59888136      -1.29733835       0.31360966       0.84020191 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.37049 pbc="T T T"
+Zr       6.00862995       0.35656630       5.27395851      -1.53943727       0.32730919      -1.02874067 
+Zr       0.59564631       0.09237316       5.90753182       1.28433579      -2.27753314      -3.32647690 
+Zr       5.43832114       5.45760729       5.91898025       5.67038301       0.00576872      -4.19735733 
+Zr       0.81214345       5.18579171       5.38040381      -1.69576877       3.67513527       3.16250570 
+Zr       6.14796798       0.21965436       0.34698526      -1.76579788      -0.65629496       1.04778859 
+Zr       1.03411829       0.53233686       0.13366894      -1.71530892      -3.09073629      -0.15949214 
+Zr       5.94159729       5.51784722       0.48910510      -2.19527930       0.22759527       3.06617405 
+Zr       0.82503765       5.05362859       0.31559104      -0.82373428       4.97579955       0.78064167 
+Zr       5.88608110       2.77876061       8.22871601       0.67704513      -0.43592125      -1.63868657 
+Zr       0.76561418       2.94410452       8.14182607      -1.86213351      -0.29503950       0.35927626 
+Zr       6.22614918       7.90154490       8.33866570       1.42428070      -2.15668318      -4.21156497 
+Zr       0.76663765       7.70283251       8.21313709       1.16138899      -2.18368707      -0.62606664 
+Zr       5.69276175       2.99533075       2.95073639       0.77962125       1.01531578       3.30059904 
+Zr       0.93139596       2.87220193       2.82044774      -1.68263985       3.17697443       3.24711653 
+Zr       6.17781488       7.86615340       3.24241955      -3.80491769      -2.40781658      -1.36129373 
+Zr       0.91336926       8.15956600       2.96811762       2.34902565      -3.81464895      -3.48739737 
+Zr       8.42095832       0.33894269       8.36853537       1.20548044       0.66736186       0.13146465 
+Zr       3.60268046       0.29783132       7.82328526       0.38203752      -1.91389630       1.07305817 
+Zr       8.34914130       5.30835070       8.15712263       0.01606195       0.57006852      -3.83561738 
+Zr       3.33989263       5.37987563       8.06418175      -2.71582711       2.98565217       2.03108922 
+Zr       8.85157334       0.23909720       2.87629881      -0.99640549       1.45369217       2.47223986 
+Zr       3.06775323       0.56493196       2.91400466       3.50351587      -4.04293196       1.71335169 
+Zr       8.48617386       5.25588343       3.13514140      -0.49155988       0.24572051       1.67577013 
+Zr       3.35621291       5.45976637       2.90486521      -2.61560824       2.20177919       2.76460436 
+Zr       8.30744887       2.70966606       5.55428640       0.53140450       0.24692258      -0.51393253 
+Zr       2.98617306       2.76730395       5.66334359       4.26572270       1.56586882      -2.14917008 
+Zr       8.52036128       7.76955292       5.58506286      -0.84124986      -4.49023109       0.10281906 
+Zr       3.48981488       8.01461042       5.30419402      -2.87359129       1.19119968       1.50936134 
+Zr       8.32564165       2.82112689       0.38339412      -0.07483706       0.81415665       1.63084233 
+Zr       3.58632863       2.61819450       0.26758402       0.90899485       0.66001245      -2.28419537 
+Zr       8.65770882       7.89539703       0.88060471       1.74895397      -1.60099032       0.22178343 
+Zr       3.59367284       8.08198411       0.44168219      -0.05503869      -4.40277514       2.50956732 
+O       7.10083893       1.39649277       6.78217618       0.27882414      -0.79481613       0.18477975 
+O       2.21267884       1.87984029       7.21569753      -0.46654084      -4.19349663      -1.04618851 
+O       7.07822551       6.53333256       6.62303567       0.18250774       0.36480699       0.98020786 
+O       2.07493068       6.80194053       6.72858640       0.99565109      -1.27400806      -0.50598453 
+O       7.59774620       1.11685781       1.48485428       0.51576462       2.64335974      -2.07772401 
+O       2.14646624       1.66305675       1.44472850       1.60472340       1.62202170       1.02384070 
+O       7.08962309       6.85467449       1.40205230       1.34378073      -0.08964048      -0.11125847 
+O       1.81102206       6.50251740       1.37036988       2.71732495       2.67512577       0.12721273 
+O       7.21967677       1.65617882       9.52968242       0.62815582      -0.16657409      -1.96205728 
+O       2.34268521       1.26660867       9.31240637       0.25007563       0.61502614       0.53469401 
+O       6.86245240       6.23099996       9.25543255       1.05338425       2.89779484      -0.81781851 
+O       1.75472424       6.23553876       9.34363828       1.49763336      -0.07164810      -3.17004006 
+O       7.12810976       1.60857308       3.81316022      -0.94895220      -1.44177899       1.80483907 
+O       1.91535727       1.74608654       4.15648829      -0.51807800       0.03707126       0.49394848 
+O       7.08472317       6.35637325       4.13394605       0.69522140       0.91076654      -0.00097578 
+O       2.01061977       6.90522539       3.91720124       2.97144473      -3.50323188       2.44395936 
+O       9.69569183       1.27046980       6.97364863       0.07441380       1.47229173       1.98936382 
+O       4.73343510       1.54500601       6.58900455      -0.90726177       0.67027913       0.94115148 
+O       9.62643466       6.37160949       6.96971649      -0.31921362      -0.99261664       2.57199128 
+O       4.62886823       6.72931898       7.17725664      -0.80962415      -1.95904646       1.45472736 
+O      10.11791895       1.51965961       1.90959243      -1.87600583       0.30027845      -2.32710194 
+O       4.99412246       1.69559324       1.53240823      -0.75689704      -0.47857166      -0.23180283 
+O       9.65491060       6.74296224       2.32058304      -1.69301146       1.40922142      -2.79629227 
+O       4.90510371       6.34443741       2.26877527      -0.02084889       1.76068060      -2.01254920 
+O       9.68369831       1.70773305       9.61476837       0.84827004       0.65174648       1.37928264 
+O       4.87399149       1.37200529       9.40428637      -1.24618661      -0.33628225       0.60293623 
+O       9.62804415       7.04598231       9.76908504      -1.60813535      -1.10033017       0.41875217 
+O       4.36099561       6.29287019       9.89305930      -0.28744025       0.17108813      -0.50761087 
+O       9.49721818       1.18973403       4.54131112       0.54919303       1.25421938       0.64325581 
+O       4.51832796       1.42112476       4.09638860       0.03931049       1.09400663       0.23349007 
+O       9.72829622       6.45969532       4.52859713      -1.04389962      -0.22586179       1.11012211 
+O       4.67201449       6.69752417       4.54312920      -0.29023173      -1.00178983       0.63948172 
+O       7.09110163       3.85256480       7.03192518      -1.27092839       1.10458227       1.93727455 
+O       1.96346027       4.07377764       7.00009561      -0.91470686       1.81727954       0.06544420 
+O       7.77249426       9.01053528       7.43137932      -2.09701115      -1.81138019      -0.85101740 
+O       2.31518078       9.29006723       6.63514491      -1.07651968       2.20226890       0.86642791 
+O       6.99920429       4.20151185       1.95693840      -0.92789931      -1.14624299      -0.96073717 
+O       1.67846245       4.38800127       1.97406835       1.08537489      -2.75362210       0.87347761 
+O       7.50596326       9.07253754       2.52644569       2.18306102       0.12175328      -4.71420245 
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+O       1.86893210       3.67161501       9.81301940       0.58019855      -1.58256171      -0.86027111 
+O       7.61761150       9.00597540      10.03220268      -0.83584529       1.92981198      -1.78901585 
+O       2.79681825       8.93297354       9.48493138      -3.36869808       2.30067510      -4.53330203 
+O       7.30226189       3.97845468       4.56845714      -0.91497980       0.29790472      -0.84114397 
+O       2.26611184       4.29368243       4.42465622       0.69125037      -1.47892328      -0.81361235 
+O       7.29177483       8.89266545       4.65463801      -1.74773150       2.75873864       3.55639004 
+O       2.26274213       9.20533863       4.00087200       0.86865897       3.38744659       2.22291895 
+O       9.47210669       3.84472948       6.80204362       1.44575907      -0.80649752      -0.85539577 
+O       4.18622603       4.16810545       6.61337986       0.69914511      -0.23327248       0.58962060 
+O       9.94237736       8.55725612       6.57225893       3.11760707       3.52071620       1.66568195 
+O       4.72832535       9.06835737       6.84563768       1.75892130       1.45942462      -1.90216569 
+O       9.36257906       4.37452543       1.50271023       0.26205925      -2.75922644      -1.85422411 
+O       4.18573865       4.20533349       1.69497347       1.65535163      -4.41748529      -3.84895345 
+O       0.01038097       9.35783316       1.51398617      -2.85797917      -0.62712900      -0.85938247 
+O       5.11728006       9.04577174       1.32776329       0.41036520       0.46677423       1.26093111 
+O       9.67479252       4.27428345       9.11661408      -0.33591659      -0.40560604       3.16026572 
+O       4.20507408       3.59533060       8.83846247       0.24122212       0.61834387       2.10710173 
+O       0.03708799       9.46279342       8.94600480       0.48604104       1.35707865       0.92634854 
+O       5.18176547       9.07716513       9.19125679      -2.16353793       2.65706331       2.35036012 
+O       9.75459111       3.98269767       4.22371472       0.82762613      -2.35363251      -1.55332696 
+O       4.74363441       4.28790570       4.27467691       0.14660681      -1.60119293      -1.74144930 
+O       9.94684877       8.94378580       4.24906712      -2.72642945       2.39413081       0.87708334 
+O       4.65872367       9.08328171       3.95930590       1.10485217       1.39878354       0.34681665 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290107.444 pbc="T T T"
+Zr       2.80760886       5.47798524       8.05640317       2.29370803      -2.13776578      -2.91246008 
+Zr       8.24641641       5.17501985       8.12442725      -1.44923315      -1.11349949      -2.64765218 
+Zr       2.94996705       0.13998727       8.07877809       0.50316762      -0.62667566       2.48996171 
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+Zr       8.25644545       5.00670150       2.93706619      -3.44033274       3.29592166      -0.85355460 
+Zr       2.83563578      10.14092111       2.92183281       3.58950098       0.15610764      -0.31424934 
+Zr       7.75357974      10.05413065       2.63644231       1.26871061       1.57655696       0.28832649 
+Zr       2.91216824       7.64706852       0.16122090       5.68153158       4.61365814      -0.64986957 
+Zr       8.00432953       7.64940796      10.14490345      -0.90042685      -0.27485559       7.36580801 
+Zr       3.13270272       2.67875053       0.11430983       0.26493835       0.27917685      -0.49631351 
+Zr       7.90956453       2.87183488       0.49057306       0.79103742      -4.38799100       1.63149442 
+Zr       2.85352467       7.80726464       5.35566930       1.38007994      -2.11604327       1.94741237 
+Zr       8.22354572       7.64151300       5.28866323      -1.30228127       0.32319781      -0.51851976 
+Zr       3.07613003       2.65952329       5.38856674      -0.86935369       0.02332766       1.48465315 
+Zr       7.95577652       2.46911366       5.64128366       0.42892541       0.57420169      -0.83588657 
+Zr       5.60228779       5.02692252       0.26514000       0.44997489       2.24710125       1.35075434 
+Zr       0.68964433       5.57499021       0.36804655      -3.35999733      -2.77445081       0.35983134 
+Zr       5.50270839       0.05537446       0.26393347      -0.21815876      -0.36623085      -0.80444517 
+Zr       0.51342652       0.30382791       0.15254193       1.01105216       1.52844942       1.14150499 
+Zr       5.49431968       4.98203231       5.00906343      -1.20083732       2.48082763       3.65039930 
+Zr       0.33865752       5.20330383       5.42377415       2.35058313      -1.37844345       1.42732623 
+Zr       5.69707480      10.10541079       5.56165718      -2.88149666      -1.31890531      -3.82332290 
+Zr       0.39331486       0.22971152       5.37152080       1.00036200      -1.46889523      -0.25638147 
+Zr       5.59147329       7.57475548       7.73334377       0.04028287      -0.65415132       1.31125658 
+Zr       0.34075758       7.97141168       7.92693759       1.35373081      -1.40701121      -0.09522611 
+Zr       5.36919220       2.62566254       7.97912275       1.44170071      -2.62083624      -1.87743478 
+Zr       0.37370050       2.69548152       7.97814740       1.15542849       1.69934428      -0.42015548 
+Zr       5.29107248       7.76983885       2.76403581       2.56231650       0.01886842       1.61253465 
+Zr       0.29472616       8.01660524       2.63807513      -1.15777790       0.41863372      -0.46404504 
+Zr       5.13990286       2.44848231       2.84666139       7.00323858      -1.48124606      -8.09976901 
+Zr       0.47096927       2.71546974       2.92154575       0.43749489      -4.37492043      -0.45246250 
+O       4.45851315       6.33002039       9.51384040      -0.81429463       0.34266667      -1.39348442 
+O       9.64445748       6.38092826       9.41219541      -1.41555404       2.39587258      -1.08469685 
+O       4.43913324       1.45195600       9.63688262      -1.53742116      -0.03895210      -1.50310817 
+O       9.39906591       1.21812583       9.37509708      -1.13777301       0.90330529       0.00767180 
+O       4.58831006       6.29495226       3.95497712      -1.49931023      -0.49168902      -0.16629782 
+O       9.59564438       6.45019411       4.10086702      -0.45038456       1.86719959       0.30245093 
+O       4.42886107       1.32444514       4.02313133      -4.14739171      -4.89713769       6.88108635 
+O       9.73887587       1.81855801       4.77074599      -3.66371547       0.83677175      -1.76649791 
+O       4.23162615       6.59276475       1.56638354      -1.29299358      -2.48274668      -1.95860123 
+O       9.41932638       6.72699818       1.52450101       1.07401576      -0.58129554       0.15160800 
+O       3.87099589       1.38933112       1.70465783       0.71451593       0.07012020      -0.75035005 
+O       9.11466795       1.38141057       1.90532888       0.89794519       1.81231078       0.29146142 
+O       3.96845696       6.18623223       6.28438561       0.52389157       1.45193925       1.76783866 
+O       9.12764965       6.31691018       6.66358757       0.49153524       0.47852278       0.82469719 
+O       4.07970057       1.25375676       6.87108394       1.50483858       0.94633865      -1.49562352 
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+O       6.95795291       6.54176836       9.01796658      -0.88389076      -2.84228669      -1.25189061 
+O       1.80078196       6.88455739       9.07333917      -0.12892049      -3.81724149       0.28962894 
+O       6.76292205       1.47657019       9.30402844       1.65313996      -0.96294566      -0.71499428 
+O       1.78297902       1.71914513       8.98738206       1.07074544      -2.71362325      -1.79114174 
+O       6.74106594       6.19286208       3.80435838       3.33235929       0.58989574       0.16838125 
+O       2.30269858       6.49420528       3.88609646      -3.97223656       2.35920605       2.77534691 
+O       6.76595010       1.04866210       4.09592486       1.81557889       2.83485556       1.08869985 
+O       1.64723260       1.19172393       3.91041032      -0.00657918       0.97195310      -2.13571388 
+O       7.25234741       6.14215103       1.21293989      -2.86184255      -0.27527238      -1.60998209 
+O       1.65571284       7.00779397       1.47519338      -0.93554683      -2.95127582       1.02852592 
+O       6.58299485       1.33064042       1.54027203      -0.24121196       0.67056686      -0.43145658 
+O       1.60260996       1.96204698       0.93209418      -3.80046907      -1.96286037       2.01189502 
+O       6.82099686       6.72599946       6.49148494      -1.26316763      -2.70537375      -1.16504946 
+O       1.35827826       6.85728771       6.44461085       0.11612657      -1.39462044       0.39984180 
+O       6.53886502       1.39465913       6.63667043       1.93982606      -0.09000277       0.72412099 
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+O       8.81356340       8.74921674       8.84199946       3.65361192       1.22831265      -0.82468523 
+O       4.51714054       3.80414162       9.04842485      -1.28675227       4.55313764       4.42108398 
+O       9.55436005       4.20294165       9.13180311       1.72227205      -3.52333407       0.38308165 
+O       4.15110916       8.82068999       4.27973965       0.83005023       1.57109280      -0.28559389 
+O       9.24024319       9.21165641       4.10192087      -0.11306544      -0.40201414      -1.88789429 
+O       4.17793781       3.63627760       3.84385610      -1.61969272       5.71807105       4.59297428 
+O       9.73409623       4.04105189       3.89873699      -2.89877874       1.24410020       0.06647317 
+O       4.26998713       9.17234947       1.82962282       1.04764874      -0.12440826      -1.32007710 
+O       9.40560657       9.28192392       1.34348691      -0.38562983      -1.52714435      -0.25710082 
+O       4.16132946       3.81731862       1.52065338       1.62640812       1.53208515      -3.06886007 
+O       9.06755331       4.20961003       1.32577635       2.79564519      -0.59085234      -0.94214221 
+O       4.32090154       8.73977392       6.84963427      -1.79857935       1.94276752      -0.37426408 
+O       9.51198830       8.86888633       6.50102046      -1.87035865       1.13025753      -0.99889510 
+O       4.00944970       3.83759120       6.67895604       1.85025023      -1.91801086      -2.12313117 
+O       9.29797998       3.85608562       6.49806616      -0.00841841       0.65004940       0.58051821 
+O       6.55709808       8.96287110       9.04541168      -1.66886583       0.69270807       1.69113639 
+O       1.68980730       9.07952615       9.27375131      -3.31826417       1.72365453       1.69326781 
+O       7.08094415       4.04453001       9.59800586      -1.98902154       1.47894240      -0.16050579 
+O       2.14566593       4.06239774       9.36721016      -1.84849525       2.55872129       3.05099251 
+O       6.66582404       8.94737189       3.99969420       0.30514518      -1.79687175       0.84739299 
+O       1.71328652       8.78623674       3.96624982      -2.26164368       0.46274253       1.36912517 
+O       7.16435259       4.04815703       4.74387561       1.44960449      -0.93756573      -2.82299660 
+O       1.71551179       3.84149550       4.44332258       1.21960595       0.74281848      -0.15417685 
+O       6.75794729       8.87143112       1.35086305       0.68033533      -1.51110025      -0.42342552 
+O       1.83365632       9.47676930       1.42327626      -0.29306531      -1.67086665       0.99535934 
+O       6.79063702       3.76913829       2.07651753      -0.86426828      -0.51268174      -0.68634249 
+O       1.42942026       4.07598892       1.92237479       1.28447406       4.05334286      -2.27778378 
+O       6.87375184       8.99653133       6.66357265       1.21152763       1.19051975      -0.67768758 
+O       1.66452324       9.26110967       6.98757109       0.99618362       0.82840551      -2.84804831 
+O       6.68659306       3.76214923       7.02825397       1.62085414       1.06938451       0.66089952 
+O       1.79283400       4.12219361       7.03933177      -2.94133217       0.22154114      -1.29773618 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290113.91786 pbc="T T T"
+Zr       1.31943770       2.21770109       9.25789041      -0.34808084      -1.80615953       4.27317526 
+Zr       6.71481241       2.26312527       9.30472223      -1.65985119      -1.11495602       3.77698984 
+Zr       1.20155709       7.27074871       9.36793250      -0.21243470       0.07054760      -0.05160485 
+Zr       6.50421323       7.18272697       9.31509603      -0.36712348      -1.78033252       1.17734939 
+Zr       1.39820070       2.18792162       4.33804635      -1.41366587      -1.10952493      -1.33118848 
+Zr       6.38615098       2.02794745       4.07531466      -0.48226522       1.70570634      -1.29395542 
+Zr       1.09410653       7.42746783       4.03714915      -0.88583877       0.35209306       0.74416977 
+Zr       6.31301877       7.31857800       4.08231831      -3.04165375       1.36082050      -2.46270804 
+Zr       1.20635782       4.64126315       1.60228708       3.36671900       3.21218842      -1.87401466 
+Zr       6.30975355       4.80308907       1.56553788       2.65983247      -2.40336221       1.00791519 
+Zr       1.35274384       9.87824826       1.42051079       2.19089891       1.24119300       3.81270971 
+Zr       6.28677035       9.90238011       1.49424777       0.66529030      -1.56817856       0.09900709 
+Zr       1.27263357       4.64861881       6.72198339       0.83151362       1.43567039       1.16566825 
+Zr       6.20148232       4.87425739       6.59092718      -1.17422305       1.70136097       1.11628592 
+Zr       1.22117932       9.97771623       7.01100047       0.06028682      -1.93853803      -3.24320588 
+Zr       6.10106534       9.94106387       7.01399064       0.51139773      -0.71194577      -1.79716664 
+Zr       3.78911477       2.25048487       1.67918717       1.01070668      -1.32806551      -0.77350553 
+Zr       9.09999528       2.21760620       1.67033773      -1.36066536       0.90908453       0.80408963 
+Zr       3.67285943       6.89544540       1.78913538       1.19280943       4.54222818      -2.30308396 
+Zr       8.92904521       7.25908424       1.43349352      -1.36913125      -0.56706139       1.98044688 
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+Zr       8.53293737       2.42537966       6.78604662       4.19507531      -3.87733496      -4.96973988 
+Zr       3.37510591       7.30967348       6.53276262       1.51270547       1.14186929       2.00498557 
+Zr       8.55405737       7.57871353       6.70144143       2.52618075      -3.56159591       1.42990276 
+Zr       4.14762748       4.83811428       9.46695600      -3.79394510      -0.37462279      -1.01625708 
+Zr       9.11552752       4.78939293       9.09086112      -0.90900980      -0.14691024       1.38249813 
+Zr       4.02797773       9.76029810       9.40407763      -1.73094234       1.12417449       1.68705559 
+Zr       9.10727341       9.79625796       9.45963980      -4.94980114      -1.79009707       1.42494366 
+Zr       3.80800735       4.65200559       4.16556831       1.24912376      -1.03219001      -0.14357217 
+Zr       8.79539487       4.67652275       4.29148664       0.81787501       2.15553294      -1.86732940 
+Zr       3.90874421       9.78083263       4.15262631      -0.77692050      -0.03666903      -0.11597734 
+Zr       8.74090756       9.84269059       4.42344757       3.10332126       2.11181721      -2.33905139 
+O       3.14787140       3.78107223       0.52716072      -0.19931620       1.82957642      -0.06099528 
+O       7.79253371       3.20835208       0.25797515       3.04088378      -0.29634309      -0.00311674 
+O       2.50293452       9.03906914       0.14981445       1.87419714      -0.96894221      -1.74883841 
+O       7.63500002       8.47515535       0.41631263       2.01092467      -1.63823411      -0.41468682 
+O       2.69409281       3.58818761       5.60733367      -0.24151308       0.71140969      -0.11438231 
+O       7.41128611       3.50773419       5.22691179       3.51474476       0.66486434       2.50520707 
+O       2.41568012       8.74464818       5.24313211       0.53582316      -0.08953389       0.68432896 
+O       7.55783654       8.63026139       5.43745731      -2.42042748       1.05154256       0.29759066 
+O       2.67202647       3.33223541       2.85319076      -1.69832905       1.49023230       3.49684621 
+O       7.65782054       3.38470429       2.58249132       0.84423018       0.49151600       1.63167801 
+O       2.10484987       8.44761461       2.77909609       2.62685737      -1.30160561      -0.69206426 
+O       7.16626986       8.54952681       2.71221994       2.84213936       0.41115731       1.18294153 
+O       2.53582420       3.31904139       8.41967077       3.13699717       2.97114394      -3.60981970 
+O       7.84349597       3.50305626       8.16954563      -2.59042060       2.61017594      -0.58356548 
+O       2.09966441       8.24842955       7.97736130       1.15396435       2.08562826      -2.13148607 
+O       7.32177753       8.55480571       8.24528020      -0.27141414       1.58991550      -2.35968001 
+O       5.51029698       3.68454372      10.22867817      -0.18383940      -0.62685386       1.36541217 
+O       0.45222821       3.50065524       0.27834402      -1.80515986      -3.13119043      -2.67058115 
+O       5.05984278       8.39834840       0.00622052       0.07724152       1.60273398      -0.41400527 
+O       0.32975937       8.29128464       0.62621752      -2.27900714      -1.08128062      -1.86889195 
+O       5.23737856       3.52337268       5.45206839      -2.37855855       0.33882944      -0.58499932 
+O       0.26638233       3.61936449       5.46744008      -2.00362911      -2.44048290      -2.95191469 
+O       4.93022372       8.39951920       5.36483645       0.86138036       3.45426251       0.15516094 
+O      10.09153618       8.63194773       5.72336601      -0.24330529      -0.76595254      -1.19807839 
+O       5.21399174       3.37737897       2.87129900      -1.03086735       1.04764115      -0.17903842 
+O       0.23167410       3.56851963       2.71835482      -3.80822842      -3.34391400       3.45897463 
+O       4.83175312       8.59909747       2.61291545      -2.80636711      -0.63529007       0.70853969 
+O       9.86477163       8.63543636       2.99531822      -2.16641906      -0.11364201       0.18654746 
+O       4.89817135       3.78288367       7.96070017       1.87557920      -1.12216318      -2.40856279 
+O       0.08257986       3.07846645       7.86904717      -2.25273689       1.77105471      -0.68123134 
+O       4.63165140       8.76858450       7.78054721       1.07975198       1.00857161      -0.24340292 
+O       9.82477533       8.39841706       8.20770027      -0.73233956      -0.45824840       0.21834425 
+O       2.31514123       6.32968817       0.17882719       3.57780715      -1.17644994       2.51180127 
+O       7.62763974       5.63941894       0.00602098      -0.40191338       2.35921210       0.49425605 
+O       2.56869987       1.36977558       0.34586276      -1.37670912      -1.69868971      -0.06828463 
+O       7.51471300       0.69405847       0.15556297       0.92569041       0.73151526      -0.21428834 
+O       1.93686696       6.17018813       5.55771620      -0.69409258      -0.65679606      -0.94911155 
+O       7.35270913       6.29132360       5.23043344       0.46870276      -3.60239084       3.00190946 
+O       2.60569392       1.19484081       5.52630342      -1.69054474      -1.05821894      -0.21858414 
+O       7.36982799       0.95237365       5.56194061       0.35367092      -0.04983084       1.45175156 
+O       2.47301236       5.80086296       2.78301671      -0.24407455      -0.42090393       2.82301968 
+O       7.57166764       6.00229726       2.80802345       0.09955743      -0.49067006      -1.11102402 
+O       2.53928976       0.84782079       3.07805728       0.33233308      -0.19120124      -1.43164707 
+O       7.82228212       0.94227359       3.06089222      -2.03635912      -1.36833691      -1.15420761 
+O       3.12668101       5.78474434       7.94392589      -2.03327978      -0.23324722      -0.42654295 
+O       7.83942601       6.01936836       7.88456171       0.50046156      -0.18091650       0.32911301 
+O       2.75402042       0.83147673       7.86034491       0.11737219      -0.37329841       2.10306740 
+O       8.01541860       0.84785155       8.05219784      -0.66741532       0.75352184      -0.95791409 
+O       5.01734407       5.98533881       0.55431556      -0.05372684       1.00930905      -0.52103825 
+O      10.12403532       5.78552787       0.13802454      -1.76918920       1.90754006       2.80110242 
+O       5.01023843       0.91469310       0.37256559      -0.48012511      -0.29667830      -1.51498361 
+O      10.11613599       0.68363221       0.46886582      -1.78345309       2.35411806       0.49119963 
+O       4.49409027       6.26409218       5.34689518       1.30831833      -4.68762383      -0.85466553 
+O       9.44001375       5.65712756       5.84897865       1.01760782       1.24201342       0.31755003 
+O       4.92722970       1.11666618       5.36195772       0.51443563      -1.43441741       1.22830775 
+O      10.09927364       1.07651919       5.77934941      -0.22292259      -0.52305088       0.42249942 
+O       5.05126198       5.85799546       3.01791063       0.21830043       0.98904531      -0.96979116 
+O      10.07787539       5.94230109       3.08090119       0.77790778       1.04072669      -0.90700920 
+O       5.31559519       0.96046700       2.79649091      -1.58075069      -0.73719676       0.39482948 
+O       9.95032502       1.14085880       3.23247928       3.59186293       0.56574610       0.49761751 
+O       5.40715560       6.26983833       7.88596828       1.02246695       0.48757187       0.87424407 
+O       0.45404044       5.76198121       8.07735467      -0.66658662       0.39773304       1.06322856 
+O       5.24233321       1.18862230       8.14862256       0.01955052      -1.46768648      -1.13523161 
+O       0.33952740       0.59570396       8.58225624       1.60213596       1.23778852      -2.10100642 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.89249 pbc="T T T"
+Zr       2.75473134       4.82347993       8.25889107      -0.78643778      -2.65972730      -6.25240385 
+Zr       7.63305962       4.69892153       8.12788484       0.22666846       0.62014278       0.04356291 
+Zr       2.51285881       9.78839033       8.20425977       1.41379925      -1.38967997      -1.04749438 
+Zr       7.98561630       9.74546427       8.14017944      -0.81800061       3.47809831      -1.04521656 
+Zr       2.62266315       4.87438640       2.64403953      -2.98358171      -1.35486262       4.22229381 
+Zr       7.71656277       4.82349933       3.18085560       1.91369217      -1.98914699      -3.64756725 
+Zr       2.78857744       9.93140598       2.98961190      -1.71202748       1.08240863      -1.75733519 
+Zr       7.81575835       9.92979413       2.95128637       0.71354912      -1.52713992      -0.90392608 
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+O       6.97761181       0.87448361       1.41537750       0.83136269       0.17002837      -1.25111375 
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+O       1.71214644       8.32304303       7.05119803      -2.08293515       0.88005421       3.72874730 
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+O       1.21157671       3.45368543       7.06630799      -0.11312948       0.74497693       0.42193846 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290113.61668 pbc="T T T"
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+O       9.22830142       8.47488081       9.74579041      -0.13831392       0.48854837       2.38213388 
+O       4.79532804       8.29667185       9.12623760      -3.50490792       3.99004155       2.09864247 
+O       9.18908271       3.14324643       4.74781940      -0.90135922       0.56550347       1.46439679 
+O       4.05558814       3.06436708       4.90713068      -2.55668369       0.97799321      -2.53289379 
+O       9.01377785       8.65471234       4.95639721      -1.65701568      -1.75152387      -1.30883562 
+O       4.13052319       8.24370855       4.41993368      -0.31344803       0.13423468      -1.30629066 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290108.26392 pbc="T T T"
+Zr       6.21217723       0.73652742       5.46820936       1.22551980       0.02014817      -0.19083704 
+Zr       1.26963166       0.72740031       5.60411049      -0.74914820      -0.89615964      -4.35416199 
+Zr       6.09305845       5.79939738       5.45184688       0.76835353       1.92411694      -0.02428933 
+Zr       1.19645629       5.78556516       5.26269232      -0.32956185       0.15574990      -1.98711059 
+Zr       6.12242346       0.51870561       0.03695308      -0.50948850       3.96842848       2.39265467 
+Zr       1.17495101       0.76379692       0.07932569      -0.98729269      -1.54452988       2.55067627 
+Zr       6.30635809       6.22131311       0.15702165       1.69222621      -1.90233278      -0.56160616 
+Zr       1.32267953       5.71641613       0.09248864      -4.31197643       3.12146663      -0.31342208 
+Zr       6.34308271       3.47965425       7.79451529       1.84232512       0.45598663       3.82535620 
+Zr       1.03349182       3.39055940       7.74871247      -2.94817869       2.06714503      -0.06232030 
+Zr       6.30718603       8.58285679       8.02004705      -1.24895760      -2.97025378      -1.34676004 
+Zr       1.17171179       8.54374284       7.92008315      -1.40510572      -3.23022707       2.72436119 
+Zr       6.33026018       3.27473832       2.67250465      -2.78813481      -1.24244491      -1.33012017 
+Zr       1.35297563       3.24813090       2.59327279      -0.62446070       2.02977017       2.84900480 
+Zr       6.38464098       8.44081615       2.93113229       1.12730109      -0.64258413      -2.69843420 
+Zr       1.20134655       8.46614988       2.82674984      -1.52461689      -0.05965906      -0.76094838 
+Zr       9.03202325       0.85417189       7.90093512      -1.10383020       0.60037011      -0.25642825 
+Zr       3.52797003       0.96764240       7.86165672       1.10470441      -0.82865812      -0.67242787 
+Zr       8.78326292       6.07280251       8.05030643       0.38815361      -2.66923288       2.62461950 
+Zr       3.64659672       5.93063814       7.95002432       1.01754591       1.43762180       0.26931880 
+Zr       8.86878112       0.96042981       2.70304386       0.50992403      -3.56005883      -0.26695767 
+Zr       3.75942939       0.81176959       2.85516291      -4.29647126      -0.97403295      -0.22534708 
+Zr       8.69221778       5.74486200       2.60046262       1.53673320       2.31438882      -1.64664905 
+Zr       3.75132818       5.78663205       2.77344667       1.18055698       1.51767087       1.80752304 
+Zr       8.60017894       3.31203165       5.24832123       1.96781186      -2.36019255       1.46424259 
+Zr       3.76110025       3.52743318       5.56811880      -0.90228577      -0.75259659      -3.68376036 
+Zr       8.77233768       8.21924165       5.51441591      -0.65529110       1.44930506      -0.38986672 
+Zr       3.84226436       8.24119947       5.14429597      -2.46676681      -0.97887125       2.82190272 
+Zr       8.51660696       3.07522661      10.36926619      -0.77783947       1.82565740      -1.81487282 
+Zr       3.77657330       3.39372227       0.18646356       5.63624266       1.64516438       0.00775948 
+Zr       8.73655013       8.85118996       0.05403959       0.81356123      -2.43154868       1.87049668 
+Zr       3.66650037       8.43884623       0.38101589      -1.96569851      -0.25880568       1.38782003 
+O       7.40134988       1.95318265       6.72425736       0.51593074      -0.54041483      -2.13657672 
+O       2.46140639       2.20991532       6.57481934       2.22757586      -0.06750463       0.08432498 
+O       7.36506583       6.89329457       6.63157885      -1.26345475       0.93272320      -1.59076200 
+O       2.07964047       7.03558898       6.62921590      -0.32178990       0.79874837       0.21144512 
+O       7.55504099       1.96137485       1.65722044      -1.02602240       4.96001092      -1.07619632 
+O       2.61026726       2.26718140       1.07765954      -3.84228488      -2.51604605       1.06885146 
+O       7.63262717       7.36530960       1.44395794       1.40087267      -0.77181811       0.17647438 
+O       2.38925596       7.12773457       1.45794222       4.82318294       1.96633450      -1.19503297 
+O       6.69623548       2.08049866       9.27650775       1.62173096       2.16572526       0.63315953 
+O       1.16820884       1.47839106       8.52279249       1.35522640       1.08110984       1.04807540 
+O       7.53632426       7.58852177       9.15324602       1.22159304       0.02296840       1.61926337 
+O       2.81369456       7.48584818       9.10365323      -0.55454270      -2.37286880       0.26108748 
+O       7.31965752       1.66353447       4.05377370       1.16684036       1.43536073       0.51168545 
+O       2.23960701       2.03156283       3.92605434      -0.13500097      -0.25302247       0.30055179 
+O       7.67917281       7.00948111       3.96627680       0.45541727      -2.11421802      -0.13658822 
+O       2.56030402       7.12793036       3.99442178       0.19793010      -0.73537221      -0.74193806 
+O       0.14391975       2.24946532       6.17319236      -2.05481282       0.39136999      -1.04227473 
+O       4.98722885       2.49503245       6.80012626      -2.07548439      -4.75893401      -1.46108132 
+O       9.55648103       7.58765274       7.26461594       2.96884480       3.06336698      -3.01272179 
+O       4.70467644       7.09453523       6.66977200       1.20241569       2.45774346      -3.66140492 
+O       9.31136458       1.20153130       0.35771086       1.51914884       1.23249402      -0.07236954 
+O       5.30489495       2.32219392       1.24147042      -1.45045605       0.12537859      -0.34860642 
+O       0.35137235       6.85389811       1.65861008      -4.02534841      -2.32561956       0.89776717 
+O       5.38707392       7.28225480       1.52564394      -4.19114770       1.01222659      -0.81379360 
+O       9.19544554       2.81971525       8.22853515      -0.40691101      -0.59744795       2.00611440 
+O       4.43023366       1.81287957       9.34796557      -2.18340478       0.42563919       1.12387584 
+O      10.07189974       7.20419856       9.46099056       1.55969077      -0.54661132       1.24825640 
+O       5.32424602       6.82426476       8.90199405      -1.18645478       0.34830293       0.85854542 
+O       9.88280521       2.29658057       3.58350371       0.42710729       2.09199244      -0.46062486 
+O       4.79171325       1.90277590       3.84782834       3.69742032       3.73209745       3.77894155 
+O       0.05312226       7.46239797       4.40287667       1.14480976      -1.20785774       0.15690559 
+O       5.29470004       7.15416852       4.10707449      -2.27204343      -0.18874811       0.36189594 
+O       7.34064412       4.37277045       6.36753798       1.23917810       0.74389604      -1.82383982 
+O       2.33551278       4.62185537       6.41052382       1.04560905      -0.73716841       2.51965919 
+O       7.57811189       9.62601091       7.02838359       1.13279639       0.62384185      -2.92370987 
+O       2.36979614       9.71738203       6.94902401       2.23514067       0.51205432      -2.08744859 
+O       7.58957110       4.75161241       1.01982278       1.34620803      -0.83995296       1.99369870 
+O       2.59941872       4.79013807       1.61195652      -1.84090928      -3.42220755      -3.78470502 
+O       7.40547595       9.93518728       1.49013512      -1.11805434      -3.04797576       0.49926132 
+O       2.25548961       9.91721265       1.79807055       0.35105969      -0.02635211      -3.19726916 
+O       7.39368102       4.97079498       8.97114884      -2.14453258      -1.58445402       0.48653651 
+O       2.26412195       4.73132711       8.83431694      -1.45990189      -2.13411418       2.59030375 
+O       7.78164801       0.09775453       9.32866061      -2.91905679      -1.97340526      -0.11515921 
+O       2.33545650       9.57691961       9.63837530       0.56314385       1.41996600      -1.61652740 
+O       7.78513903       4.27106829       3.72328539       1.33190038       1.42544848       1.19104664 
+O       2.58820130       4.55630708       4.11669220      -0.14622463       0.72099349      -1.24351976 
+O       7.36377550       9.20348980       4.40303904      -0.62103596       3.41575357       1.46237839 
+O       2.44077490       9.70498741       3.92651512       0.14756998      -1.29296551       4.32980324 
+O       9.98009665       4.78256813       6.51413344      -0.84656325       0.67273359      -2.04314157 
+O       4.91530355       4.69386061       6.70971280      -1.01806138       2.05172215      -0.04996052 
+O      10.11050000       9.84243770       6.71145439       0.86349152      -0.78091309      -1.56180597 
+O       5.12770040      10.13069723       6.91428184      -1.95409575      -0.82999991       0.94267548 
+O       0.02119178       3.58999790       1.00996581       1.89352571       0.87932869       0.54515660 
+O       5.24574033       4.92354959       1.74036318      -0.21554606      -1.21198629      -2.18947965 
+O      10.09342930       9.47100870       1.41460325      -0.10120463      -0.01469466       1.36554920 
+O       4.69690816       9.85817678       1.66653019       2.62625587      -2.08779517      -2.27790890 
+O       9.92352405       4.80712384       9.10175953       2.49900173      -0.80616776       2.27437887 
+O       4.58793919       4.65031932       9.22867214       1.07472252      -1.48207814       0.54161996 
+O      10.00561067       9.62281109       9.09660911       1.92732555       0.59355347      -0.32212143 
+O       5.11553199       9.25929132       9.45056735      -0.05317823       1.13166751       0.44509032 
+O       0.29808470       4.85798964       3.43474080      -2.14486732       0.67280675       0.73327669 
+O       4.92019045       4.51138286       3.98220917       1.72125100      -0.48369719       2.86368005 
+O      10.00175502      10.01183204       4.24312809      -0.16641305      -0.64293211      -0.49472822 
+O       4.77184512       9.64715726       4.36664171       3.01903186       2.05718351      -1.65945550 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.24533 pbc="T T T"
+Zr       1.35211998       2.23620642       9.26121312      -1.91621956      -2.07422922       4.82949936 
+Zr       6.74056310       2.28189867       9.32562039      -1.02789119      -0.64745222       3.87836547 
+Zr       1.21920620       7.26123882       9.37484345       1.94543970       3.10664790      -0.55022451 
+Zr       6.40911059       7.24123476       9.36461213       4.49902190      -3.74241828      -3.32882083 
+Zr       1.39648404       2.21300238       4.31072623      -0.25191855      -0.90578890      -1.35399410 
+Zr       6.46848813       2.00321559       4.11396119      -2.32873476       2.02240486      -2.39458937 
+Zr       1.08806125       7.45645442       4.07523442       1.50610487       0.06668663      -0.19511443 
+Zr       6.30913854       7.37619011       4.07475590      -3.14544647      -4.36878647       1.49625418 
+Zr       1.20446578       4.71539527       1.59276272       2.34658441      -0.30091133      -0.98312925 
+Zr       6.26440210       4.86440027       1.56661375       3.57558676      -2.09828783       0.99609383 
+Zr       1.37358586       9.89542153       1.42429164       1.80438043       1.78583446       2.21007721 
+Zr       6.29646061       9.90920541       1.47524282       0.94643516      -2.05151201       1.45948952 
+Zr       1.25476442       4.66812609       6.73373100      -0.53931357       1.26666984      -0.29644880 
+Zr       6.18601969       4.88900226       6.63908165       0.97487068       2.63459001       0.24984463 
+Zr       1.22765712       9.93566312       6.99981653      -0.10650659      -1.65854154      -2.69619798 
+Zr       6.09971260       9.97483944       6.94832635       0.80406263      -1.08745058      -0.77750429 
+Zr       3.87373592       2.21295347       1.68406739      -1.52029713       1.10502760       0.78914504 
+Zr       9.08266266       2.14114811       1.68122575      -0.73436770       3.07202241      -0.16097367 
+Zr       3.72979709       6.96468077       1.78320976       0.60071125       3.44930693      -2.71506306 
+Zr       8.91115047       7.25817955       1.46440472      -1.44267290      -0.86827428       1.21335575 
+Zr       3.87015622       2.29294386       6.83196860      -0.60928573       0.92578549      -1.16588154 
+Zr       8.52636744       2.40859532       6.78558475       4.56395521      -3.12435448      -4.96899905 
+Zr       3.36663410       7.29535001       6.50429062       3.41881742       2.57082256       0.28564815 
+Zr       8.56988294       7.59589461       6.68745106       0.97431460      -4.27371863       2.36560649 
+Zr       4.12892471       4.89110576       9.42588438      -2.26481847      -1.35394944      -0.29928816 
+Zr       9.15582153       4.82069633       9.14205487      -3.53727603      -1.68353787       1.14452070 
+Zr       4.01408870       9.86020890       9.37758527      -2.50990818      -0.28617581       0.63054636 
+Zr       9.09672385       9.82939022       9.48039396      -3.38712075      -1.73822039       0.48558575 
+Zr       3.79856943       4.71142818       4.14150791       1.19878939      -0.92966095      -0.16562111 
+Zr       8.79132872       4.67168399       4.20362645       0.05313662       1.81245112      -0.73227060 
+Zr       3.91748687       9.79481162       4.10247082      -2.08439204      -0.79662273       0.53792646 
+Zr       8.79699673       9.85443570       4.44679963       3.74684846       1.36438407      -2.05457475 
+O       3.03404847       3.81897863       0.61172567       1.62371700       1.66720924      -1.55337763 
+O       7.91074643       3.26356574       0.15523761       3.63683856      -0.85915997       0.14702863 
+O       2.44487597       9.00183438       0.07212387       2.52372440       0.15807165      -0.96957586 
+O       7.66303334       8.38668529       0.29598720       1.59708261       0.23111671       1.04661797 
+O       2.78302367       3.55256474       5.48216684      -1.95802974       0.43483368       1.48199401 
+O       7.41883921       3.41674607       5.12233108       2.98228733       1.40014035       3.00565765 
+O       2.32099039       8.81568727       5.25133733       1.13222396      -1.00040290       0.34181312 
+O       7.60661749       8.56068312       5.31998920      -1.31044203       1.39265555       0.93296110 
+O       2.61302031       3.30427292       2.77781629      -0.44584647       1.23652221       3.08261953 
+O       7.62327810       3.35986370       2.61501389       0.67261242       1.55598120       0.85792452 
+O       2.11786774       8.49595388       2.67298557       1.89560305      -1.62797448       0.71374040 
+O       7.05796946       8.44183201       2.84016814       5.62776776       5.36293203      -4.81389271 
+O       2.47972008       3.27466311       8.41779149       4.39507265       3.97538426      -4.24863821 
+O       7.69478093       3.36245523       8.06447984      -1.25390933       5.58787815      -0.43366251 
+O       2.16201854       8.33405306       8.04297281       0.87646246       0.95543653      -2.52317566 
+O       7.35972494       8.65877465       8.18400072      -1.00928276       0.13786478      -1.82598469 
+O       5.75581348       3.69041579      10.32886326      -4.50132112       0.91928303       0.70495018 
+O       0.36437805       3.49723161       0.24878168      -0.06892915      -0.42592623      -0.80861366 
+O       5.23478210       8.25451244      10.36578115      -4.45434830       7.12847040       1.91367597 
+O       0.21040303       8.46892255       0.61481683      -1.40052403      -1.91903580      -1.52536322 
+O       5.23366117       3.62308623       5.56537580      -1.78670599      -2.12577377      -1.73657244 
+O       0.19133630       3.62824893       5.33715057       0.07439403      -0.96880055      -0.38224544 
+O       5.04950405       8.38010821       5.23648743      -1.55296004       3.86306284       1.81160973 
+O      10.05932633       8.63982950       5.78768606       0.11446183      -0.31500804      -1.70454606 
+O       5.17516465       3.49616640       2.93527114      -0.63840556      -1.33352607      -0.34855430 
+O       0.32722435       3.50979284       2.71354090      -3.65563680      -1.51734865       1.26675173 
+O       4.88903301       8.52103296       2.57574871      -2.77346450       0.26716572       0.16817697 
+O       9.93430730       8.51301744       3.15140485      -3.94789845       1.13436689      -1.38663703 
+O       4.92844018       3.83057193       7.94599083      -0.15839602      -1.11098571       0.54702306 
+O       0.14336365       2.95059835       7.91502660      -3.37327628       3.11168134      -2.58161350 
+O       4.58199029       8.82691733       7.72905958       1.82768737       1.46294187       0.39703760 
+O       9.88255697       8.47926921       8.18571281      -0.90716140      -0.75618882       0.43172299 
+O       2.43543097       6.31660807       0.19354316       1.72501327      -0.33828610       0.43293925 
+O       7.61490944       5.65000194       0.07949353       1.00614622       2.16982291       0.62585900 
+O       2.54141486       1.44948574       0.28788445       0.68836196      -2.64142135       0.86312511 
+O       7.42152390       0.71834328       0.10069799       1.46619745      -0.74072093       0.83577178 
+O       2.04923028       6.26621751       5.46631194      -1.48779031      -2.87930350      -0.07361380 
+O       7.23838316       6.22963142       5.28337903       1.42148115      -2.14011335       1.47085729 
+O       2.59450361       1.12141164       5.48756966      -0.97833957       0.32836234      -0.58044108 
+O       7.54731800       0.95775221       5.47378672      -1.73125912      -0.35360148       1.49495733 
+O       2.49583928       5.99163339       2.80397801      -1.09876702      -1.78653065       2.28562520 
+O       7.63899557       6.08443826       2.79949345      -0.28328774      -1.15080424      -0.72745813 
+O       2.62129262       0.86321554       2.91805633      -0.04324328      -0.12872376      -0.53946088 
+O       7.73329011       1.05156389       2.87922286      -1.16496379      -3.27766766      -0.18625438 
+O       3.00621753       5.92201249       7.79642908      -1.87603405      -2.98291022       2.07628406 
+O       7.85377888       5.96565212       7.98282393       0.08450808       0.53138574      -0.25309917 
+O       2.81307678       0.75972414       7.72873004       1.17535753       0.46747365       3.02532881 
+O       7.85351486       0.95024817       8.07391947       1.13257520      -1.06573765      -1.55726754 
+O       5.14216614       6.08303550       0.34318308      -1.55050054      -1.39481378       1.02064279 
+O       0.11846823       5.91741537      10.31309292      -3.15732730      -0.60631559       5.84202943 
+O       5.03532311       0.98047685       0.47490455      -0.65870752      -1.27197110      -2.09967864 
+O      10.07217496       0.70325129       0.56034265      -1.39999337       1.53185785      -1.39489182 
+O       4.67253664       6.22986755       5.24859005      -1.39136079      -2.45508611       0.93124635 
+O       9.43217397       5.63686226       5.97430323       1.16769040       0.49997011      -1.22611068 
+O       4.97417796       0.97653257       5.31185842       1.02579678       0.36839202       2.87601199 
+O       9.99605359       1.08276748       5.75391930       1.11201989      -0.99268142      -0.07937248 
+O       5.03221165       5.83829250       2.91172947       0.22803686       1.81784673      -1.12374374 
+O      10.05374145       5.93028173       3.03676602       1.36433688       0.41578500      -1.00958579 
+O       5.17060512       0.82883817       2.93480488       1.40872896       0.95328085      -1.56111391 
+O      10.01491811       0.96878681       3.02947226       2.01121817      -0.08709741       2.12980796 
+O       5.30581171       6.26827575       7.81856349       0.64887197       1.14296290       1.55692551 
+O       0.38260247       5.89877837       8.09867115       0.96025680      -1.33091008      -1.64604849 
+O       5.32249579       1.35197045       8.18724638      -1.91645534      -2.96396190      -2.03058632 
+O       0.41969680       0.54351970       8.64708001       0.77514483       1.14590984      -1.12080067 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290113.33944 pbc="T T T"
+Zr       5.03065181       8.70962021       6.37836544       0.27984936       3.01617749      -1.53880184 
+Zr       0.16132366       8.67026206       6.07019526      -0.21351843       4.04662584       0.72807331 
+Zr       4.97574740       3.78349315       6.42127419      -1.39502289       0.27817468      -0.08865764 
+Zr       0.17326530       3.52449705       6.30978801      -0.27588922       1.40832368      -1.59947783 
+Zr       5.14273611       8.99258986       1.31592441      -0.45244651       2.44950164      -3.24797978 
+Zr      10.00071086       8.83724600       1.00711571       0.92335862       1.66034493      -0.05076920 
+Zr       5.35910021       3.85045275       1.07164319      -0.70696841      -3.31734763       0.83294620 
+Zr      10.04662250       3.62462553       1.27185679       1.78449965       0.55480660      -3.53488845 
+Zr       4.89620244       1.18822709       8.92257002       1.88687544      -2.54081606       2.06895224 
+Zr      10.12128063       1.14451230       8.63980185      -1.58774289      -0.24796051       2.00282719 
+Zr       4.74651781       6.32198580       8.86769191       2.17279287       0.08117601      -0.96994508 
+Zr       9.92910843       6.35895617       8.93262421      -0.22056102      -0.49895968       1.22427297 
+Zr       5.33771476       1.37534881       3.49875923      -3.31171875      -1.26367855      -0.15000442 
+Zr       0.11039884       1.05804286       3.74683283      -0.23228298      -0.69372997      -3.54279645 
+Zr       5.07875864       6.34650485       3.73768665       1.10181905      -4.33858640       0.01073854 
+Zr       9.98622378       6.22517151       3.77446690       3.48213954      -2.75429052      -2.09041282 
+Zr       7.27215018       8.69127636       8.84494723       1.48823689       2.22762204       1.55636949 
+Zr       2.16342912       8.77675635       8.76872830       3.65700036       1.32541826       2.27520868 
+Zr       7.40674064       3.81257365       9.05307423       0.59608429      -1.44091596      -4.53568142 
+Zr       2.49296484       3.80987875       9.12139345      -1.29685862      -3.59907090      -0.39476398 
+Zr       7.56899604       8.75517080       3.74981620       0.08956157       3.63426846       1.94743761 
+Zr       2.72361432       8.71364013       3.60999984      -1.51164138       2.51966199      -2.69338978 
+Zr       7.68354030       3.88992626       3.94930764      -1.69097914      -0.29668387       0.38663422 
+Zr       2.59019415       3.98194013       3.67453524      -1.64687443      -1.28438177       0.21359728 
+Zr       7.46012379       1.34723533       6.29312262      -2.31238331      -1.85380157       1.86554466 
+Zr       2.55622399       1.10474013       6.13903205       1.04539571       0.94887805      -1.77129370 
+Zr       7.74733370       6.47003931       6.38658253       0.92284582      -4.99788998       1.29485559 
+Zr       2.24826397       6.22096849       6.46034311       0.91048018      -2.13532389      -2.22319815 
+Zr       7.75613393       1.21776976       1.20182796       0.52712920       0.24062974      -1.28886531 
+Zr       2.54505706       1.30568021       1.01502852      -2.88104839      -4.21799417       2.87306270 
+Zr       7.55826599       6.29790459       1.12966756       3.20507097       2.39954402       0.56976879 
+Zr       2.48688783       6.11052753       0.97742688       0.88227145       4.19746356       2.35880092 
+O       5.93532579      10.01845244       7.77561933       1.25161829      -0.96163077       0.37093118 
+O       1.21288429       0.04095932       7.31500518      -0.87149032      -2.10082051       0.58622909 
+O       6.01310728       5.04657169       7.60530428      -1.60137644      -0.78822947       0.15658049 
+O       0.73465759       5.19286235       7.26909854       0.04805782       0.81913972       3.34813985 
+O       6.34930264       0.03196317       2.52362745       2.93353447       0.57216685      -0.26207688 
+O       1.20739367       9.84764555       2.09500512       1.43281783      -0.51189042       1.29569169 
+O       6.09347563       5.41918488       2.09523579      -1.15878615      -0.55408969       3.50186309 
+O       0.93557768       4.61916795       2.52998045       3.79656190       2.08648325       2.17280817 
+O       6.60121368       9.88156360       0.06021775       0.30414698      -0.21438295      -1.04259673 
+O       1.13467896      10.13604500       9.85659172       1.43741765      -0.29423468      -0.11156359 
+O       6.70818069       5.09079673      10.29457266      -1.41847846      -3.38220594      -2.80176777 
+O       1.34132828       5.01558730      10.33974289      -0.58346599      -1.36771135      -3.44950316 
+O       6.32618244       0.00313430       5.03392263       1.85205548      -0.81465073       0.17468492 
+O       1.50189371      10.05205734       4.80208983       0.52583317      -2.14136496      -1.45540849 
+O       6.41863470       5.12776547       5.07534848      -0.97013123      -0.89659639      -1.79078464 
+O       1.15074183       4.98898197       5.05149329       1.43442840       0.59714902      -1.91237458 
+O       8.45791690       0.28409305       7.70322544       1.81164453      -0.24854746       0.77548368 
+O       3.68453970       9.94937933       7.16266858      -1.60180161      -0.07935698       2.15202241 
+O       8.17888609       5.57254272       8.20548103       1.61243703      -0.48680411       1.40915715 
+O       3.33246921       4.96582435       7.65563646       1.12842561      -0.70565628       1.07949589 
+O       9.08184413       0.05241780       2.32343923      -3.02954593      -1.27735542       0.62962593 
+O       3.84285563       0.34806420       2.30336793       0.78620899      -1.05532776      -0.11545054 
+O       8.85492474       4.95966558       2.75887719      -2.02336515       1.90728616      -0.95286114 
+O       3.42142831       5.48382322       2.76421491       1.86819319       1.20003323      -2.23809351 
+O       9.12847340       0.25997724      10.27048622      -1.76974442      -0.40458417       0.57989821 
+O       3.77105566       9.92949154      10.09579713       0.16491928       0.02571815      -0.99765930 
+O       9.26735014       5.36745080       0.34798560      -1.13790761       0.03482496      -0.89710529 
+O       3.97855044       4.70450407      10.15225187       0.38901823       2.50602360       0.42292322 
+O       9.06714587       9.89971210       4.88544230      -0.60725367      -1.29992427       1.08700080 
+O       4.06727520       0.28135176       4.73636009      -1.94378192       0.00564280       0.89530842 
+O       9.06706528       4.91641219       5.31125124      -2.44041395       1.03941549      -0.99803288 
+O       3.71839541       5.22987135       5.04643838       2.09214678       0.05310462       1.21313516 
+O       6.30191595       2.32353889       7.77866580       1.51118827       2.21975605      -0.45996338 
+O       1.05008213       2.57522605       7.82623212       2.36997327       0.96345214       0.91732072 
+O       6.17531804       7.67759642       7.66469848       0.47817692      -2.47121038       0.90982073 
+O       1.18530253       7.43759156       7.67104137      -1.58014635       1.22699463       0.01582874 
+O       6.69585311       2.81045850       2.39746623      -0.04759361      -0.18360730       0.42284348 
+O       1.48587166       2.19635501       2.55529411       0.86471151       0.58260269       1.20927241 
+O       6.07261822       7.90476050       2.69517224       1.13806387      -2.30491840       1.45008032 
+O       1.55236155       7.16702823       2.47465946      -2.97200570       0.93311035       2.35862972 
+O       6.16771370       2.12740437      10.34215481      -0.43703767       2.41902614      -0.01964091 
+O       1.21045361       2.56350924      10.33572819      -1.66044177      -0.22030461      -0.28404460 
+O       6.13915461       7.32336293       0.03678400      -2.18949154       1.73086764      -1.57230831 
+O       1.14063754       7.56283774      10.22944972      -2.64518011       0.51398567       0.25831864 
+O       5.74117328       2.42712819       5.05528646      -0.46324792       3.39977561       2.82556110 
+O       0.64790047       1.76515544       5.49125531      -0.84718667       2.49063008       0.74338230 
+O       6.67116248       7.57534489       5.31876228      -2.32099279       2.73783292      -3.40799106 
+O       1.67284547       7.71486596       5.12981928       0.36123487      -1.20738785      -0.76730257 
+O       8.61073068       3.29992572       7.11580271      -1.43581146      -1.96006088       1.83882043 
+O       3.99633847       2.49541465       7.92489545      -3.49629460       2.68141252      -2.71030500 
+O       8.86104356       7.79716225       7.43115475       1.16021184       1.61013178       1.45177139 
+O       3.80157664       7.45283126       7.45274713      -0.46049028      -0.15339534      -1.52830143 
+O       9.12998069       2.48041389       2.43621570      -1.79999890      -2.27277910       2.05925506 
+O       4.09573628       2.93188780       2.35733635      -0.70536299      -0.15556240       2.00127813 
+O       8.66507503       7.64987040       2.51196497       1.87238056      -1.28776948      -0.93946081 
+O       3.61186063       7.96067809       1.65690278      -1.17291740      -1.62820417       2.01155660 
+O       8.59782209       2.79505350      10.20088394       0.51524845      -0.93527276       0.04117632 
+O       3.60036691       2.37569802      10.35865262       2.96084549       2.68195037      -3.24233640 
+O       8.65400023       7.61135623      10.16390171       0.03664272       1.59863661      -1.10704831 
+O       3.26179815       7.24457733       9.69323054       1.59456053      -0.92520194       0.13602809 
+O       8.04539529       2.20536794       4.78094786       3.25771186       0.37807277      -1.77728725 
+O       2.84150471       3.03869913       5.48923405       1.02837994      -1.58522580       0.55807945 
+O       9.25909530       7.47687926       5.04717702      -2.41156548      -0.52968942      -0.50514088 
+O       4.17921938       7.75851728       4.54045879      -1.43496226       2.88354277       1.79824188 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290108.31027 pbc="T T T"
+Zr       1.39196936       2.48480114       9.08366210       0.27682577      -1.32710301       1.17181207 
+Zr       6.40601240       2.51214270       9.20589885       1.57101054      -0.97588475       2.83950596 
+Zr       1.14227484       7.72850653       9.13842681       2.59387700       1.40508319       0.81536875 
+Zr       6.11406597       7.63241658       9.15252008       2.90542664      -2.54290714       1.58777134 
+Zr       1.31281548       2.30225634       3.88595124       2.61643271      -1.65796503      -0.03978548 
+Zr       6.30604070       2.56624693       4.10403129       3.34604697      -1.60321559      -0.72126648 
+Zr       1.55093310       7.06481705       4.11727058      -3.28741760       4.85907124      -0.78746771 
+Zr       6.32904563       7.43888848       4.39305306       0.81005598      -2.08686262      -1.67947849 
+Zr       1.69485474       5.01406681       1.41145814      -2.49968290       3.66364396       1.82713750 
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+Zr       1.44569238       0.12430989       1.28727231       3.87499175      -3.17821749      -3.35170922 
+Zr       6.48969429       9.98322445       1.48136236      -1.36788168       0.32494533      -0.55220776 
+Zr       1.11903645       4.90415027       6.65520662      -0.37809936      -1.45311857      -1.30448340 
+Zr       6.53074818       4.95546869       7.02971478      -3.87850419       7.15999158      -4.96604493 
+Zr       1.35006224       0.00061687       6.64858293      -1.78669322      -2.57217360      -2.06598109 
+Zr       6.81476742       9.85537311       6.60706070      -3.00160623       2.11989718       0.07469125 
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+Zr       3.84825026       7.82046642       1.20718365      -3.15845426      -0.48833923       2.92142131 
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+Zr       8.99649335       2.42003634       6.64511536      -1.49599077      -2.43489804      -1.20972768 
+Zr       3.99305325       7.44595123       6.75212246      -1.08483045       0.55659008      -5.31633726 
+Zr       8.95258635       7.09611678       6.78129000       1.23454025       1.45933544      -2.28436347 
+Zr       3.37630360       5.17163699       9.18710716       2.56312834       1.61557225      -1.16762531 
+Zr       9.06028952       5.03330441       9.68515048       0.10158288       0.88634610       0.17002561 
+Zr       4.01160887       0.21710456       8.88960112      -4.35067556      -1.08480129       2.30953495 
+Zr       8.98926767       9.87124908       9.15742257       1.21918414      -0.90716593       1.36250048 
+Zr       3.69628775       4.86803084       4.24792616       3.42366730      -0.70245559      -2.30966525 
+Zr       9.06562463       4.59355200       4.00016518      -0.94248213       1.92838222      -1.99802166 
+Zr       3.66224254      10.13704838       4.14224845       1.52263124      -5.35065187       0.02918654 
+Zr       9.09187431       9.75450161       4.08783444       4.45176167      -0.27923868      -0.16094958 
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+O       8.05709576       3.39084178      10.31689635       1.36409043       0.95943004      -0.53372611 
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+O       7.95891966       8.28293130      10.30071765      -0.98621372       2.43944399       0.71142477 
+O       2.72901951       3.17839323       5.14261679       3.95941691       1.91814495       0.57971838 
+O       7.91915098       3.61238834       5.42624912       2.34263459       1.21136414      -2.96340309 
+O       2.83796848       8.45881416       5.35663836       0.47989244      -0.54767324      -1.26227451 
+O       7.91529349       8.67218449       5.38687830       0.51622289       0.13198034       0.20991415 
+O       2.71728690       3.97782340       2.62475433       0.78624813      -2.51438444       2.06781414 
+O       7.70806371       3.81251437       2.72835100      -0.50062050      -0.48084160      -1.10333880 
+O       2.53408260       8.86593456       2.38055951      -0.57761458       1.14668789       0.37453519 
+O       7.70765392       8.97653876       2.84502367      -0.55568390       0.36238809      -1.54636188 
+O       2.59079897       3.82198966       7.47763278      -0.00410557       3.31445604       2.03895601 
+O       7.38587073       3.53425070       7.59187560       2.88201128      -7.04141372       5.84383982 
+O       2.42267610       9.26455107       7.88537639       3.58419979      -1.14032298       2.80227902 
+O       7.72048204       8.27859422       7.96847684      -1.92733093       3.04990370      -1.20286525 
+O       5.79314864       3.47976838       0.71598466       1.24754885      -0.06247795      -3.15222162 
+O       0.94214729       4.34704692      10.12751327      -3.16081051      -1.87292965      -2.95159158 
+O       5.23717269       8.75162164       0.17396913       2.39157030       1.59243507      -0.07522748 
+O       0.23386341       9.07077642       0.12294036      -0.15248586      -0.07652688       0.76476249 
+O       5.39006502       3.73105429       5.36578812      -2.64984539       1.72255304       2.76908084 
+O       0.46785183       3.59457640       4.94024542      -2.81772036       1.84176815       3.85442850 
+O       5.31301374       8.65637346       5.44051449       0.90253999       2.45427084       2.04568527 
+O       0.44517623       8.55780865       5.56252204      -1.75103902      -0.25220510      -2.21053648 
+O       5.16772938       3.74424527       2.82844483      -1.43715708      -0.29229399       2.76360291 
+O       0.20439278       3.49523033       2.63720253      -1.30745585      -1.17376639      -2.05570337 
+O       4.75175382       8.69589385       3.05772155       3.08075179      -0.21501515      -2.11592368 
+O       0.34115542       8.30060640       2.86678337      -3.50964002       1.53248142       0.74187955 
+O       4.92879467       3.76323621       8.54025355       0.59773238      -0.84326669      -1.90803884 
+O       0.04502532       3.44706614       7.80760099      -0.95166043       1.91272526      -0.22554401 
+O       4.89830332       8.62117232       7.90425363       2.69115095       3.74661541       3.09562532 
+O       0.07723837       8.70944500       7.83764555      -3.37452290      -0.93221418       1.24530951 
+O       2.43543391       6.61904558      10.22691481       1.76373920      -2.60521920       2.47198316 
+O       7.67743339       6.18013108       0.65410905      -0.30323498      -3.21621012      -1.32072146 
+O       2.59350824       1.31315981      10.32699847       1.35721886       0.40736945       0.51064098 
+O       7.69027630       0.91744314       0.16650729       0.27970486      -0.67115196       2.58386150 
+O       2.42010332       5.76512058       5.40413191       0.72713492       0.88728060      -0.04640494 
+O       7.53365330       6.01603719       5.49422652       0.24314433       1.83347156       2.09700239 
+O       2.42454352       0.89007268       5.34825458      -0.67976086       1.02050126      -1.10721820 
+O       7.06353810       1.67303567       5.91445795       1.67659827      -4.33183146       0.78909674 
+O       2.98349386       6.46807299       2.90349503      -0.27850079      -1.50731264      -0.56218514 
+O       7.97257757       6.28815453       3.14067211      -0.27810926       0.93149179      -0.66170696 
+O       3.05102662       1.24222946       2.88910050      -1.66091417       3.08975473      -3.35045442 
+O       8.26905000       1.58173504       3.28890407      -0.36730520      -2.72990412       1.23314969 
+O       2.53803913       6.79923385       7.78535186      -1.86392417      -3.22990919       2.02577167 
+O       7.97459538       5.95903165       8.22336421      -0.69599612      -0.72581189       0.47051379 
+O       2.80667659       1.61517450       7.79571099       2.05677728      -2.16679757       0.37913177 
+O       7.96824830       0.96789183       8.07481483      -1.11002060       1.35576908      -2.31951242 
+O       4.89140174       6.04220769       0.24667965       0.34150266       1.00648544       0.40321306 
+O       0.11108797       6.43707886       0.26135819      -1.70418685       0.88029825      -0.01794593 
+O       5.30584354       1.11942471       0.04336529      -1.55850809       0.47213920      -0.46072372 
+O       0.16135776       1.60028715       0.02447298      -1.22915134      -0.19013074       2.26944254 
+O       5.13908250       6.15246646       5.73019751      -1.73367226       0.28381437      -1.52286608 
+O       9.88137379       5.94408346       5.20344589       2.23496662       1.87286316       3.30700480 
+O       4.98375533       1.17147081       4.91329277      -0.00677428       1.43347340       1.78723313 
+O       9.96548818       1.06536011       5.35056735      -0.80953767       0.31371688      -0.21693353 
+O       5.33960564       6.13239199       3.31498162       0.19673581      -0.81799635      -1.43650553 
+O       0.44295833       5.92771600       2.76779344       0.27330287      -0.77621798      -0.25212377 
+O       5.78465353       1.37068388       2.57633663      -0.32209738      -1.26092446      -1.92248303 
+O       0.48143041       0.80832574       2.72435861      -2.95889584       1.29373825       1.90591908 
+O       5.04819960       6.22744763       8.05544709       0.53102133      -0.78004938       1.99366592 
+O       0.32545004       6.08954975       7.93773803      -2.06423731       0.71610577       0.47529394 
+O       5.47317759       1.11567361       7.81191118      -0.48224656       0.99506884      -1.16576525 
+O       0.40851693       1.01256458       8.05998449      -1.49170768       1.49803999       0.80772875 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.85692 pbc="T T T"
+Zr       6.61074773       1.52502688       5.11918041      -2.59282516      -1.15422370       0.26253605 
+Zr       1.93417115       1.48754271       5.15504769      -3.95826214       0.37516509      -1.68096440 
+Zr       6.74907744       6.22396528       5.19384343      -0.98250197       0.26451773      -1.36933980 
+Zr       1.50570038       6.54359582       5.14563482      -1.35383023      -0.45085640       0.01868180 
+Zr       6.50429964       0.96058097      10.12277260      -3.87267478       3.26896578       0.56324127 
+Zr       1.42033696       1.60040707       0.11064043       2.07593019      -4.13040059      -2.34878805 
+Zr       6.67945418       6.56315909       9.93315524      -1.00170962      -2.31043860       1.06987228 
+Zr       1.15163423       6.68855367       0.05624702       1.26593232      -0.58062749      -3.91895616 
+Zr       6.64775667       3.68493248       7.84044762      -2.05400720       1.53667242      -1.56815979 
+Zr       1.53455643       4.26595899       7.40494545      -2.54075201      -3.14575360       2.74434418 
+Zr       6.47126889       9.22897902       7.25510986      -1.71005358      -1.96930257       1.69624672 
+Zr       1.73762714       8.98573786       7.82112529      -0.01148509      -1.25041438      -2.07093257 
+Zr       6.59920562       3.73535554       2.33071910      -2.03536071       1.43431894      -1.15545297 
+Zr       1.36279275       3.94151954       2.32570390       0.26991533      -0.19496600       2.64919682 
+Zr       6.56550895       8.88983962       2.66542669      -1.12038850      -0.20703697      -1.06312989 
+Zr       1.49744944       9.00368049       2.50335453      -1.54953004       2.20041786       0.19708820 
+Zr       9.17344853       1.50520050       7.77563122       3.07950225      -1.02852042       0.55647063 
+Zr       3.71522311       1.50805042       7.85580904       2.70807952      -3.32337021      -1.83340732 
+Zr       9.10033252       6.66709709       7.71325066       3.30090442      -1.52027517      -1.44204652 
+Zr       4.20133815       6.43627765       7.51526703      -3.04865385       1.03357313      -0.30765085 
+Zr       9.15424040       1.30352361       2.62153954       2.45624407       1.07840924      -0.41608745 
+Zr       4.25956662       1.31849220       2.41224292      -1.11110472       2.47664260      -1.00314403 
+Zr       8.86577728       6.26022483       2.67878365      -0.88244585       2.56355578      -1.69347480 
+Zr       3.66194956       6.24169728       2.17467656       3.41239601       1.79032416       1.34503787 
+Zr       9.18147801       3.74188402       5.21627352       0.44385456       1.35545229      -0.31949207 
+Zr       4.14073655       4.20677906       4.98828256       0.17340109      -2.29535559       1.32771723 
+Zr       9.15336379       9.03680597       4.96508938       1.17868237      -0.17039731       0.00278863 
+Zr       4.16226029       9.14933272       4.90855507      -2.54419141      -2.56527998       1.64619513 
+Zr       8.90700817       3.62872063      10.28440099      -1.27708157       3.21730009      -0.08459934 
+Zr       4.04034575       4.01365334      10.04692585       1.56816758      -1.58694088       1.34752194 
+Zr       8.84581429       9.18278112      10.28992294       3.98807821       0.37946862       1.23419334 
+Zr       4.04031260       8.91521881       0.21380665      -2.43909735       4.02475126      -4.76358784 
+O       7.89278788       2.68118601       6.69653212       0.96473648      -1.78053363      -0.65603743 
+O       2.79676821       2.64426191       6.50967660       1.30157601       1.78597083       2.37465369 
+O       7.96873070       7.57624628       6.09630451       1.34703270       0.92014988       2.37985735 
+O       3.07061337       7.86566021       6.55815784       0.04187340      -0.97333730      -0.37375170 
+O       7.90153290       2.59763765       1.47917226       3.17749118      -1.87078844       0.79888213 
+O       2.81109000       2.75968535       1.53387582      -0.46404612       0.61605279      -0.25157646 
+O       7.73931269       7.53945001       0.93548025       0.87748183       1.76082970       3.95213986 
+O       2.71477557       7.85157018       1.24698515      -1.97815173      -2.08113630       2.17233113 
+O       7.45808541       2.64737092       9.25516509       2.61582466      -0.26641306       0.08854771 
+O       2.66841852       2.38805055       9.07290104      -2.08275957       3.48187035       3.10248827 
+O       8.15881789       7.74445011       9.08687610      -1.34250079       0.48565388      -2.43847622 
+O       2.96986559       7.59210569       9.01577440       0.16684754      -0.87569877       1.23461425 
+O       8.10612543       2.25663216       4.30617927       1.06018132       3.81938680      -1.64764218 
+O       2.78568646       3.01602668       4.13765517      -1.15468657      -1.73356114      -2.47657975 
+O       7.68383267       7.66483868       3.72684265      -1.46333457      -0.75717385       0.44489636 
+O       2.26608516       7.97777134       4.08419571       1.51148648       1.71648912      -1.81121874 
+O       0.44171354       2.91981779       6.22378039      -0.32872470      -1.60871588      -0.20615147 
+O       5.46544498       2.69280994       6.15720976      -1.52452156       2.58298851       0.91128960 
+O       0.44462903       7.85002556       6.25122887      -1.36629687       0.72767048      -0.87877151 
+O       5.55443930       7.99988509       5.73976407       1.96365934      -1.91825951       1.17222510 
+O       0.23878923       2.79306549       1.07157938      -0.32214888       1.83003381       0.90596207 
+O       5.65844357       2.45116358       0.81970484      -2.13068102       2.25295304       1.88173603 
+O       0.32128508       8.11913484       0.97166697      -1.86092616       0.26436923       0.37717167 
+O       5.21092490       7.60471676       0.77427854       3.25887053      -1.74545496      -0.59172434 
+O       0.09476628       3.03010558       8.69005001      -0.84129385      -0.20668702       1.36057188 
+O       5.12308907       2.37773913       8.97906928      -0.15682785       2.29780119      -2.49859014 
+O       0.37732446       7.84955894       8.71805804      -1.69370795       2.12735344       1.86481393 
+O       5.57853125       7.46204735       8.35535717       3.14862434       1.60690592       1.49881525 
+O       0.25169067       2.65763489       3.69551191       0.87796630       1.91215109      -2.01314866 
+O       5.41646106       2.58274287       3.47827618      -0.78838055      -0.53740917       2.05557469 
+O       9.91907589       8.02491795       3.40978239       1.11205035      -0.92716727      -0.67393645 
+O       4.81285420       7.74906844       3.16753047       0.87642245       2.93527287       0.50291438 
+O       7.76952921       4.92264103       6.43098340       0.82103481       1.88180387      -0.92363442 
+O       2.70394916       5.14918663       6.09249053       1.73642262       2.21545229      -1.95987409 
+O       7.62600488       0.10255101       6.08845880       3.43528562      -1.06212495       0.64086085 
+O       3.06680615       0.26868814       6.14375922      -1.03470778      -1.90930713       1.53880984 
+O       7.36172141       4.76983173       0.91207498       1.79318583       3.43303804      -2.40158544 
+O       2.48812962       5.19240815       0.64117158      -0.56646223      -0.42203469       0.78967258 
+O       7.77327613       0.25290692       1.32195053       0.62189936      -2.96900641      -1.94152576 
+O       2.75972531       0.23939993       1.15365257       0.28043271      -0.14158900       1.03381931 
+O       8.16419065       5.23772364       8.84737632      -0.33654204      -0.43741137       0.54480503 
+O       3.33256192       4.78702168       8.34787835       0.34570658      -0.01882573       1.58297789 
+O       7.79849227       0.15328659       8.78875721      -0.36496582      -1.33871640      -1.34362442 
+O       2.53006346      10.10656560       9.13555019      -0.04382049       1.74400397      -0.32664773 
+O       7.76942612       4.90667624       3.67873614      -0.98892663       0.23546241       1.17901050 
+O       2.45007847       5.33148036       3.52535267      -0.19444069       0.00018184      -0.93292445 
+O       8.16175224       0.19197215       3.75081634      -2.97790662      -4.18099238      -0.39745932 
+O       3.19125933       0.20418887       3.70496458      -2.34252529       0.67938797      -0.99298047 
+O       0.17992061       5.25507293       6.22735245      -1.20080326       1.53714113       0.09486795 
+O       5.44833215       5.26867553       6.32383069      -1.43327630       0.03130281       1.12352026 
+O       0.53341094       0.49292918       6.85780111      -0.38693814      -1.26642199      -0.30500090 
+O       5.21428602       0.33350318       6.62724402       0.65436929      -0.40173232      -0.74027610 
+O       9.87603125       5.43735878       1.19392695       2.37481603      -1.40280277      -1.99433634 
+O       5.04196215       5.17885272       1.31146836      -0.51592932      -2.30862717      -0.62584336 
+O       0.27991930       0.32911754       1.20862601      -0.71414746      -0.65905487       4.04171388 
+O       5.40490670       0.22696280       1.34595223      -0.39955848      -3.99809317      -0.03524819 
+O       0.73147818       5.73810482       8.61939699      -0.00461289      -2.19271163       0.80191374 
+O       5.62327029       4.95510041       9.09731278      -0.76763009       0.93674463       0.43078078 
+O      10.04960006       0.51418533       9.45397437      -0.29467681       0.71395808      -1.24076555 
+O       5.03492603       0.06976395       9.04756661       2.02194477      -2.62344732       1.14642772 
+O       0.00790678       5.50123717       3.85377407       1.57149908      -1.44775084       1.23192034 
+O       5.01349137       5.42928023       3.85916251       1.79811142       0.14468288      -0.64043278 
+O       0.41134304       0.20902426       4.05412712       1.43993883      -0.42322712      -0.01487878 
+O       5.58589487       0.00858885       4.04658572       1.03495505       0.69377563      -1.54786113 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290114.60571 pbc="T T T"
+Zr       2.64551427       4.66690123       8.10977161       2.74773857       1.96326801       1.57755846 
+Zr       7.94161810       4.91462702       8.17145056      -2.71741111      -0.56510434      -2.76007946 
+Zr       2.80448885      10.02450164       8.03600275      -1.21642594      -0.75138091       1.17697813 
+Zr       7.99928844       0.17106680       8.06402604       1.87669026      -1.64785986      -1.29886624 
+Zr       2.66451602       4.99809461       2.62524373       0.47408571      -0.83702328       0.09093196 
+Zr       7.67828496       4.67507485       2.69940426       0.64796832       2.17737574       3.04759457 
+Zr       2.73495732       9.96313562       2.69239956       5.07676754       0.96743267      -0.11291320 
+Zr       8.04237147      10.09169196       2.97540991      -3.07851729      -2.85450039       0.39091692 
+Zr       2.91867212       7.47991629       0.32032759      -1.47107827      -0.61387597      -0.94013779 
+Zr       7.77732784       7.55182384       0.50399766       0.36093464      -2.33117423       1.67417889 
+Zr       2.77506914       2.15059299       0.13688412       0.33449013       1.16839389       0.47770333 
+Zr       7.78647386       2.19960213       0.36793086      -2.61645708       1.62490324       1.50260677 
+Zr       3.04575762       7.41421069       5.63271626       1.58910917       0.93337447       0.87902272 
+Zr       7.93252175       7.64012127       5.54694785       0.97721569      -1.28842890       0.15424015 
+Zr       2.66026904       2.42264881       5.66803780       2.90058557       1.93984752      -2.17061147 
+Zr       7.91878964       2.44977066       5.32354795       1.71814370       0.92508167       1.40311016 
+Zr       5.55380950       4.67907976       0.24880888      -2.77262896       1.48420346       0.34870295 
+Zr      10.11048352       5.04677580       0.39571462       2.74905140      -2.26471070      -2.75593883 
+Zr       5.42296501      10.00483446       0.41333969      -2.87695566       0.78679291      -0.20137581 
+Zr       0.21383014       9.86933485       0.34425794       5.59629374       2.96725841      -2.77639596 
+Zr       5.47264966       5.19259082       5.55405408      -0.96434364      -2.28814417       1.58101727 
+Zr       0.31970082       5.00623674       5.56999785      -3.91201019      -0.96054408      -2.33116666 
+Zr       5.39837278       0.05417856       5.53739119       0.18663847      -0.11045713      -3.09498226 
+Zr       0.61616367       9.73393446       5.41296028      -2.00383051      -0.58091152       1.77055871 
+Zr       5.42223666       7.80987308       8.39773758       2.44872274      -4.45804566      -3.21923302 
+Zr       0.21156587       7.47816877       8.14157796       0.93942670       1.92883483       1.78904820 
+Zr       5.25868009       2.33247928       8.05445201       1.35306881       2.03981512      -0.15970274 
+Zr       0.04609999       2.48654467       8.09857828       1.39524973      -1.89926146       0.47309500 
+Zr       5.21462610       7.31675125       3.09478209       1.52280760       4.69581696      -2.07718936 
+Zr       0.20984853       7.27651709       3.04322478       0.58939170      -1.13899639      -2.32287003 
+Zr       5.01923060       2.49281155       3.26841667      -1.51875211      -0.03070275      -1.36409839 
+Zr       0.28073646       2.07373060       3.08478076       1.61697370       2.76696348      -0.00714672 
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+O       9.35927940       6.61427055       9.76242704      -0.61115111       0.12205152      -1.15089635 
+O       4.15355934       1.01564113       9.53100566      -0.70119470       0.49681248      -0.83924632 
+O       9.01814718       1.34918604       9.58612208       3.73815373      -1.35590641      -1.17672726 
+O       4.04437173       6.09720435       4.21359581      -1.81707356       0.59866365       2.62621163 
+O       8.83069831       5.95115222       4.41098591       2.29881127       1.58724875       1.06556680 
+O       3.64263702       1.23563663       4.18559869       1.39309223      -0.20894441       1.21836945 
+O       9.10342886       0.95198607       4.46996093       0.55300126       0.30470356      -0.41803321 
+O       3.91521293       6.65799269       1.91783839      -3.47050753      -1.69282121      -1.60188523 
+O       9.19768445       6.14268189       1.73247462      -3.06999318       1.85838055       2.73601376 
+O       3.99218917       1.29019793       1.59207153       1.49171650       0.20244137       1.83374434 
+O       8.94465717       1.42709089       1.93285375       1.07616639       0.08287274      -1.39128380 
+O       4.19847813       6.23355725       7.10631520       0.76051722       1.53370743      -0.05004839 
+O       9.19943789       6.18834327       7.13514330       2.08036721       0.68139301      -0.73861184 
+O       4.07665437       1.19341479       6.85119777       0.40705488      -0.20033504      -0.81884301 
+O       9.28521031       1.26539765       6.91328224      -1.11791084      -0.82662682       0.62488059 
+O       6.88177655       6.29375632       9.28593070      -0.89703648      -0.18712413       0.41879340 
+O       1.83194943       6.26296935       9.15567223      -1.32117447       0.05393549      -2.31483465 
+O       6.58535439       1.03807511       9.20226650      -1.26128640       0.42397048      -0.14979243 
+O       1.58202136       0.93530622       9.22744075      -0.44544425       2.61904155      -0.60204993 
+O       6.45466354       6.20561347       4.00144433       1.76951617      -2.51549337       1.29265679 
+O       1.11793840       5.58274094       3.78917386       0.35482808       0.84075225       1.36799860 
+O       6.58527700       0.87853881       4.02025826      -1.90265495       2.81916733      -1.54072564 
+O       1.16204268       0.32605280       3.65905943      -1.78169453       1.90657219       1.62626195 
+O       6.26489305       6.17227555       1.46315564       2.03420424      -2.15651928      -0.70571866 
+O       1.34569609       6.03070872       1.21442140       4.78994567       2.83189960       2.40145316 
+O       6.77787705       0.76882055       1.34786254       2.02342539       0.58026503       0.97842140 
+O       1.53768009       1.12300485       1.48498592      -1.55940225       0.57472239      -0.95243049 
+O       6.82055674       6.25255245       6.44620223      -0.51112662      -0.59937936       1.18078739 
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+O       6.87040473       1.31023570       6.40196221      -3.46483965      -4.46585826       3.37610310 
+O       1.58989166       0.95778180       6.58781424       0.13486300      -3.17816032      -0.61051907 
+O       4.15930738       8.94135551       9.26812100      -1.22160187      -1.61504993      -0.81665806 
+O       9.36504212       9.11820817       9.28166352      -2.11420029      -0.90220552      -2.26679591 
+O       4.05663289       3.42686587       9.20849703      -0.09655689       1.09493774       0.76199397 
+O       9.38860052       3.89251229       9.07747042      -1.25986366       1.64465701       1.38559520 
+O       4.21256251       8.98459479       3.95632059       0.04679491      -1.34972147       0.98958587 
+O       9.24934203       8.59927243       3.85818931      -0.31593830       0.80458844       1.28600097 
+O       3.64024749       3.63721464       4.32973945       0.42929113       0.18894592      -2.23489420 
+O       8.76527780       3.58632498       3.88432128       1.09397300      -1.17132328      -2.31342361 
+O       3.91855719       9.06329006       1.23051879       0.62035361      -1.70776944       0.01893643 
+O       9.30577704       8.84877447       1.39451572      -4.13893424      -2.83178133       3.43380814 
+O       4.06914742       3.77686199       1.64592764       0.90347862       0.84006876      -0.20064520 
+O       8.61811889       4.02667181       1.07016185      -1.29286623      -2.58452814      -0.44376007 
+O       4.37212273       8.93396964       6.59925662      -0.69347914      -2.25052539       1.40466081 
+O       9.29928161       8.90870612       6.61675669       0.37352942      -1.10141428      -0.81544625 
+O       4.03876726       3.77557909       6.74368207      -0.76988693      -1.04160472      -0.16909805 
+O       8.95124961       3.71705165       6.56780575       2.30119823       0.60141179       0.37314332 
+O       6.66977525       8.72455843       9.93443351      -0.65820426       0.51614154      -1.86493549 
+O       1.64557826       8.75561658       9.25638678       0.17697094      -0.76314954       3.43463695 
+O       6.72473625       3.55830075       9.48540754       0.19683970      -0.02289727       1.21478503 
+O       1.55639620       3.77151375       9.65578946       0.18760613      -0.91657422       0.48489367 
+O       6.89485289       8.83003446       4.50223768      -1.73544983       0.16098771       1.90677350 
+O       1.61141245       8.16964494       4.45447618       0.20736174      -0.26258856       0.22910933 
+O       6.44346402       3.55881471       4.55611318      -2.52887304       1.03343644      -1.62170850 
+O       0.76236540       3.28258484       4.67727779       2.62756044      -1.85617901       1.51645257 
+O       6.62620215       8.51642300       2.05332901       1.41637267       1.17381541      -0.75277815 
+O       1.64064373       8.59536180       1.74093574      -2.99186325      -2.64328313      -1.27294757 
+O       6.70464885       2.98720621       1.99392326      -1.34741116       2.43676586      -0.23052441 
+O       1.28840690       3.61777437       2.15740309      -0.17585779      -0.84434391      -0.96579727 
+O       7.20280425       8.53313958       7.51630873      -2.87284866       0.39575609      -0.35531153 
+O       1.61559556       8.45502348       6.98366314       2.12266835       0.85414018      -2.59568029 
+O       6.57504845       3.53657477       7.05971722      -0.00527976       2.14584454       0.40693565 
+O       1.63111297       3.09185892       7.16568433      -0.42842164       3.86425612       0.96715446 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.23331 pbc="T T T"
+Zr       1.02640235       1.52032928       9.65956159      -2.97117536      -2.77480775      -1.61610901 
+Zr       5.77455274       1.70562825       9.82694411       4.24335368      -0.91238950      -0.43321337 
+Zr       0.66349678       6.63556172       9.39335355      -3.00635346      -4.78731277       1.76732993 
+Zr       6.18097165       6.75444819       9.92982935      -0.97292891      -0.29634093      -2.73289102 
+Zr       0.73914767       1.56534216       4.66475194       0.41953954      -2.41206815      -0.18587569 
+Zr       6.10697008       1.62329298       4.71453351       0.77203837      -2.44037402      -1.20586413 
+Zr       1.01476858       6.62984811       4.57714487       2.19912105      -3.12887393      -3.83006325 
+Zr       5.53814662       6.41729454       4.45635814       2.63147738       1.84655650       1.97563183 
+Zr       1.00313085       3.99221907       1.86731602       0.94178676       0.66270089      -0.78112350 
+Zr       5.76401511       3.90331982       1.85179441       3.76614116       3.68466155       2.62836828 
+Zr       1.06017938       9.08804482       1.99329532      -1.70096917       1.38251296       0.42460029 
+Zr       5.84545164       9.12632565       2.22683872       2.43180131       3.47207110       0.19789399 
+Zr       0.72726465       4.07712982       6.99091779       1.22391259      -0.08595381      -0.29424059 
+Zr       5.42163928       4.09506546       7.20496870       3.46208363       4.14277463      -0.27622538 
+Zr       0.39423986       8.79228978       6.97649579       1.74643868       3.74804620       0.51397850 
+Zr       5.87446954       9.22800819       7.19826871       0.58431154      -1.62447862      -0.66697758 
+Zr       3.35722772       1.56984872       1.86250695      -0.58398401      -1.03537710       2.45437888 
+Zr       8.80827110       1.38460715       1.83501308      -1.46460105      -2.30954534       0.42801638 
+Zr       3.48626536       6.63896858       1.74536334      -2.12210646       0.20512256       2.13649544 
+Zr       8.91701624       6.45932269       1.87591710      -3.51077787       1.79804310       3.09087763 
+Zr       3.36066706       1.45247481       7.24951638      -1.51402401      -1.85310489      -2.25958833 
+Zr       8.44175199       1.53972305       7.38180933       0.78875480      -1.18847171      -1.54581922 
+Zr       3.18906057       6.90011392       7.52562729       3.05282213       0.55863309      -3.32087611 
+Zr       8.24499865       6.17313001       6.59856745      -2.47279544       0.94053499       2.55611534 
+Zr       3.28288500       4.22076922       9.41738684      -2.12531876       2.71065918       3.46266627 
+Zr       8.37719627       3.98365275       9.59526845      -1.37394312       1.62719239       2.52983851 
+Zr       3.75565878       9.19078894      10.10952852       0.33259807       2.52790014      -1.60728708 
+Zr       8.56835356       9.00376140       9.91069954      -1.35811424       0.17747300      -0.05702551 
+Zr       3.46389140       3.99546405       4.53789493      -2.69056113       0.24615881      -0.15502562 
+Zr       8.47705803       3.90542769       4.01701233      -0.92955745       1.65561430       0.56120732 
+Zr       3.35508566       9.08532198       4.63719208       0.00973161       3.10326357       0.50477572 
+Zr       8.42797060       8.86489120       4.56666818      -2.88160835       2.84923368      -3.65790308 
+O       2.30456049       2.66216833      10.30090953       3.00956650       0.85491180       5.15985722 
+O       7.51395499       2.29683118       0.41411533      -1.71349561       1.26656166      -1.70632222 
+O       2.50535135       8.03768308       0.53607205      -1.10716546      -3.49264681       1.02127632 
+O       7.90768070       7.28595789       0.40004343      -2.39927952       1.01137193      -1.09633937 
+O       2.16120638       2.78589602       5.47640463       0.35640405      -1.27681636       2.13652924 
+O       7.60182132       2.73471737       5.51419015      -0.59479913      -2.13090323       0.34869352 
+O       2.39098925       7.62763103       5.62117509      -2.70412447      -1.91015807       0.63505848 
+O       6.99107369       7.62399703       5.71120582       1.77685901       0.09122325      -0.00750545 
+O       2.25655609       3.03452517       3.12996165       1.06938167      -1.39058053      -2.64968257 
+O       7.26742570       2.76045752       2.84391219       0.20683351      -1.00282768       1.04722157 
+O       2.28280344       8.04191813       3.08018710      -0.84089884      -0.45167621       1.31664649 
+O       7.28489928       8.03124855       2.96316031       2.65581715      -3.50878803       1.96945066 
+O       1.97381807       2.85280769       8.10422367      -1.05391445       0.01188592      -1.57236474 
+O       7.09285659       3.34577215       8.06543084      -1.07130422      -2.92400768       0.14623821 
+O       1.57096100       7.89488928       8.43621493       2.01391862       2.28342301      -2.60239952 
+O       6.75049269       8.40122071       8.76243274       0.46018790      -0.39952724       0.39047042 
+O       4.84898037       3.14373124       0.38274146      -2.99015093      -1.92661341      -1.18909303 
+O      10.12941874       2.53385060       0.79722608      -0.17327343       1.08578665      -0.35970511 
+O       5.09377909       7.98734758       0.84827680      -1.59525691      -1.14889866      -2.80852246 
+O      10.11970575       7.89721997       0.30976334       1.95721113       0.37691442       2.81827771 
+O       4.58921542       2.73393594       5.77950617       2.04180626       1.90568446       0.55897052 
+O       0.00377693       2.46426686       6.24471963      -2.73088750       0.30640765       1.69605417 
+O       4.58549113       8.10777816       6.17116714      -0.46096444      -1.72902720      -1.67761459 
+O       9.76473343       7.67919197       5.49554800      -1.36419651       0.02769684       2.19770875 
+O       4.80032997       2.43108797       3.08198196       0.11279137       0.75097132       0.32895859 
+O       9.99155563       2.56704977       3.29764789      -2.76269163       2.06577445      -1.16697005 
+O       4.67338511       7.82581443       3.14809606      -0.55301414      -4.77059546       3.73977459 
+O       9.97904446       7.57666804       3.09827364       0.35731155       1.25019094       0.25235362 
+O       4.25801054       3.01382679       8.39032238       3.54142959      -3.37200498      -1.59857915 
+O       9.48575785       2.76842743       8.47714083       2.12825449      -3.34669598       0.83635403 
+O       4.38506330       8.16072303       8.60361877      -0.82176400      -0.71690083      -0.17197620 
+O       9.21370819       7.59783437       8.20118357       1.25623301      -0.64985399      -0.85081220 
+O       1.92607340       5.16156648       0.41275177      -0.14062248       1.43845096       0.39949761 
+O       6.85959531       5.10100774       0.06657189       1.22345806      -4.04774048       1.40941255 
+O       2.30065418       0.14480444       0.60656317      -1.27983712       1.94367589       2.99267464 
+O       7.44502275       9.82548334       1.12874892       0.80553293       0.97718317      -1.60703523 
+O       1.93366816       5.20944456       5.64603051       0.03722319      -0.61764773       0.23782928 
+O       7.03232156       5.02294238       5.45796109      -1.72322308       0.28725642      -0.46772235 
+O       2.09728703       9.90831950       6.17960084      -0.28737500       1.35447679       1.22391872 
+O       7.05949603       0.10136489       5.93529942       1.56277173       1.10882359       1.71910117 
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+O       1.79335539       0.32251766       3.69745799       3.43545980      -2.55978962      -3.13284429 
+O       6.81030791       0.00188399       3.63005186       0.13850404       3.84356986       2.24579603 
+O       2.10453501       5.40213999       8.27751638      -1.71041569       0.61581676      -0.88706555 
+O       6.72180074       5.76368320       8.07194903       2.30112776       0.03558666      -2.41260411 
+O       2.61323214       0.49192574       8.80424551       0.80022544      -0.69917217      -0.67414177 
+O       7.79918155       0.33165320       8.86882573      -2.87121612       4.31225117      -1.90600097 
+O       4.60699005       5.44992883       0.82172521      -0.24894688      -0.12801911      -1.53885089 
+O       9.41050570       5.24883091       0.57996905       2.24526842      -3.25287178      -2.86516766 
+O       4.87289456       0.48781083       0.83428369      -0.05780830       1.23353241      -2.45909488 
+O       9.82217247       0.11785406       0.58304903       1.70786478       0.73900263      -0.33248031 
+O       4.35996759       5.50871415       6.03205745       0.56537519      -0.70957143      -2.69399742 
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+O       4.55062856       0.33075002       5.81713880       0.34242918       1.07151006      -0.65438851 
+O       9.67958370       0.10614010       5.60931547      -1.38116292      -1.41671472       1.84033066 
+O       4.55750316       5.13372098       3.18351027       1.69950434      -0.22545096       0.96494402 
+O      10.12776153       4.94883591       3.16131373      -2.67072778       1.46106295       0.37233757 
+O       4.06992540       9.98716249       2.87834214      -0.65799047       2.16374124       0.18661482 
+O       9.67369521       0.12264631       3.22592843      -1.06696501      -1.57125599      -1.33872470 
+O       4.51122298       5.56730540       8.45325321      -0.35428883      -1.31058078       1.24634161 
+O       9.63486453       4.97359314       8.24818487       0.66040358       3.11548191      -1.09999156 
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+O       9.96660481       0.03277631       8.27650935       1.47594587       0.77468046      -0.43814190 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290107.51218 pbc="T T T"
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+Zr       8.55842049       5.53802916       7.94244277       0.05242862       0.47720444      -1.64663419 
+Zr       3.14336058       1.06768680       7.69559937       0.50955748      -3.45523305      -0.93254685 
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+Zr       3.55372513       8.70809112       9.98457121      -2.73189520      -1.97238129       1.05077844 
+Zr       8.34241990       8.40550857      10.11084041       1.32728928       1.39908858       1.95743209 
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+Zr       3.53389587       3.28297455       4.90710274      -2.12630953      -2.77572382       2.83903135 
+Zr       8.18584978       3.10531290       5.10909810       0.04434334       3.54389335       2.12581268 
+Zr       5.94266931       6.10735238       0.00230109       0.16776674      -2.20723899       0.88263861 
+Zr       0.79859871       5.79306142      10.34872884       1.03555342       0.34978706      -1.60181931 
+Zr       5.64326895       0.79055305      10.16885432       2.30384296       0.03681039       1.87736888 
+Zr       0.71756885       0.90075929      10.22812450       1.94498882      -0.47477345      -0.56464537 
+Zr       5.99568969       5.80029380       5.02387632       1.47970795       2.95936284       2.20595026 
+Zr       1.15964498       5.97892984       5.11520105      -4.28923843      -2.20331810       2.64897417 
+Zr       5.61791116       0.63135993       5.21476573      -1.36920157      -4.61529340      -1.51519462 
+Zr       0.70269319       0.82144197       5.01527334       0.85346954      -1.63633282       0.18739875 
+Zr       6.20497461       8.36961817       7.70604684      -2.06972468       2.32638532      -5.24826490 
+Zr       0.71792580       8.35511803       7.56163812       0.79525017      -0.88777379       1.98656887 
+Zr       5.74166124       3.40625102       7.71573353       2.44592424      -0.50614466       2.38658538 
+Zr       0.76208790       3.37668990       7.44045028       1.65349749       0.66942137       0.96749790 
+Zr       5.67644496       8.00287162       2.58518609      -0.45714389       4.57439253       1.18340237 
+Zr       0.58582297       8.46440252       2.17655144       1.38336286      -0.10273904       2.62912082 
+Zr       5.90521114       3.27869023       2.68074684      -0.53771026      -1.31364003      -3.06028279 
+Zr       0.57224422       3.29333151       2.61928043       0.41791724       1.59459743       0.11305903 
+O       4.80788673       7.63751583       8.74372539      -2.21255169      -4.52066938       2.23752233 
+O       9.64869774       6.93811828       9.17743962      -0.59427154       0.70001345      -2.29172272 
+O       4.16916233       2.24208756       8.84146876       2.52643456       0.98693188      -0.40169143 
+O       9.32394920       1.86151672       9.26328412      -0.41124696      -1.03283813      -1.49723610 
+O       4.33951485       7.19784926       3.72506294       1.04320926      -2.21509296      -0.99670794 
+O       9.37582335       7.00370006       4.03514137       2.35672349      -0.79379985      -3.27494007 
+O       4.10546573       2.02471343       3.38170394       1.22762540       2.08534173       1.28141907 
+O       9.19399638       1.99316687       3.98989215       4.68117630      -0.68864603      -0.72371999 
+O       4.41579346       6.94751164       1.16308363       0.18413206       0.18407245      -1.04075515 
+O       9.51877739       7.16389352       1.13416995       0.14328315       2.16897766      -0.38377042 
+O       4.97925344       2.25898111       1.00543374       0.32330266      -0.48973539       0.63833811 
+O      10.04877774       2.28897959       1.14715531       0.03305094      -2.53387257      -0.44618140 
+O       5.07810483       7.46449478       6.01817406      -2.26795644      -1.07283709       0.48644852 
+O       9.82808819       6.78511257       6.41396095       0.23232203       1.18815634       0.70475309 
+O       4.96330959       2.19888757       6.12792300      -2.09961977       1.90368582       1.67295748 
+O       9.71723114       1.78802442       6.66164465       2.07294863      -0.13891692      -1.84801721 
+O       7.34123505       7.27198660       8.73123390       0.93534793      -2.55382904       2.89698328 
+O       2.04890550       7.48419214       9.36326003      -0.42911306      -2.87563810      -0.67574505 
+O       6.83517211       2.34280064       9.67129546      -1.84910604      -1.84617801      -2.55596330 
+O       1.68676373       2.05603788       8.65616266      -1.72018993      -0.20748279       1.68003481 
+O       6.85472241       6.46654625       3.24865721      -0.39263822       1.43581915       1.83142270 
+O       2.18704756       6.90359539       3.95425804      -0.52070182      -0.55651019      -0.46929058 
+O       6.70872725       1.68604440       3.99958359       1.05160264       2.82013880      -0.25991029 
+O       1.71965279       1.59481613       3.10371042      -2.51200502       0.29106282       3.32824694 
+O       6.86371006       7.76071982       1.07056040       1.93580162      -2.40804195      -3.15467718 
+O       1.58528205       6.63086805       1.54746848       1.79874221       0.67847610       2.35794822 
+O       7.69285931       2.42484933       1.92172887      -1.31888073       1.49135361      -0.33640627 
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+O       7.22837434       2.65817839       6.74575645       1.19985244      -3.00168136       1.37567532 
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+O       9.85888785       9.78130369       8.91467587      -0.46905142      -2.26271836       0.68270254 
+O       4.82150986       4.72960730       9.28798341       0.83818283       1.30264848      -0.71260247 
+O       9.76221065       4.30082298       9.04685203       2.03153949       0.61772625      -1.66607558 
+O       4.36418449       9.70699960       3.97479561       0.02643782       0.24231937      -1.00731543 
+O       9.63792258       9.98015245       3.96022763      -0.77875232      -3.11319968      -1.03168413 
+O       4.55942182       4.75952470       4.27055011       0.01563439      -0.60756316      -3.35481719 
+O       9.37136638       4.36698142       3.63807725       2.92945490       0.74090610       0.85111366 
+O       4.83629312       9.76770115       1.27670261      -4.04086639      -1.70470796      -1.15019660 
+O       9.40168422       9.73242723       1.35764043       1.72741534      -0.51675010      -1.38483480 
+O       4.51616819       4.51427027       1.43649806      -1.05461197       0.75594262       1.68322265 
+O       9.83851883       4.73527182       1.33988586      -1.91966823      -0.63997271      -1.51013946 
+O       3.90933044       9.75102785       6.47884387       2.36909853       0.90575852      -0.73614474 
+O       9.31479099       9.35689943       6.49252835       0.28709882       0.02477871       0.72691022 
+O       4.50862539       4.40863115       6.69850369      -1.56553414       2.11852777      -0.76707745 
+O       9.60795269       4.24609912       6.27679133      -1.18796571       1.28571025       0.05871264 
+O       7.29016238       9.79257672       9.08511917      -1.00105846      -0.21782969      -0.39521464 
+O       2.25097014       9.72769824       8.74530446      -1.82620116       0.55874138       1.29844305 
+O       7.48337946       4.59599327       9.28967188      -1.67027851       1.27856811       0.06864187 
+O       2.43869392       4.51984947       8.83133944      -1.80042259       0.42175196       0.29706338 
+O       6.78457500       9.53755417       3.64207941       1.74000724      -2.58905523       1.43046112 
+O       1.92955571       9.01911820       3.73109706      -0.52925295       3.17046112      -1.34681402 
+O       7.22790890       4.15919270       3.81338379      -2.53947017       1.82229404       2.37539959 
+O       2.10307643       4.42589154       3.76620751      -2.83976823      -2.57570809      -0.07875062 
+O       6.93536136       0.01230717       1.24208401       2.24532147       1.67288972      -1.44270382 
+O       2.05349948       9.22352529       1.14561454      -0.59974123       0.30388779      -0.85597113 
+O       7.01762562       4.73488656       1.39139681      -0.00239085       1.52219676      -1.49969516 
+O       1.73969439       4.17961014       0.80126237       3.84133703      -1.85126289       1.77550354 
+O       6.82415667      10.03831879       6.58036401       0.80991905       0.19138700       0.30431334 
+O       1.69976945       9.45865344       6.32931468      -1.66931677       2.03241977      -2.65912530 
+O       6.95501343       4.98029294       6.62226254      -0.14678548      -1.32894556       0.07191889 
+O       2.10623135       4.65334006       6.25255388       0.17653930      -1.59713708       0.52494459 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.04571 pbc="T T T"
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+Zr       7.64757255       4.78404010       8.16383726       2.13228260      -2.67176742       0.19700789 
+Zr       2.55522693       9.87679951       8.27338778       2.09306446      -0.46409777      -3.04079603 
+Zr       8.06359877       9.88045424       8.17103204      -1.00717872       2.33420965      -1.21371076 
+Zr       2.56557496       4.85666157       2.53683492      -2.22128564       3.60030192       2.36752514 
+Zr       7.72100110       4.75327396       3.07558127      -0.68427313       1.50906314      -1.60127553 
+Zr       2.82873655       9.92747151       2.93254689      -1.08673222       0.44289526       0.23962643 
+Zr       7.85038015       9.94268727       2.86282347      -0.12901772       0.16992797       1.82663153 
+Zr       2.96547266       7.45748831       0.41581819      -3.62937589       1.25217134      -1.21672379 
+Zr       7.58919658       7.29029154       0.59802607       0.38260765       1.69054619       0.10137434 
+Zr       2.94279478       2.28641855       0.19686438      -1.71377021      -0.94091861       0.08663283 
+Zr       7.92767529       2.32462354       0.38859129      -1.34094323      -0.31779177       0.44018167 
+Zr       3.21188087       7.64025393       5.90023089      -2.38248149      -0.75317591      -1.11256274 
+Zr       7.90894622       7.28117251       5.71956369      -0.27279807       2.59211964      -1.85474619 
+Zr       2.83313518       2.34537909       5.48881145      -4.17448135      -0.00321069       4.00350053 
+Zr       7.91242526       2.29050112       5.41672977      -0.53197171      -3.00968695      -1.71208878 
+Zr       5.42865184       4.77875987       0.28790586      -0.50828944      -2.54817681      -0.26712962 
+Zr       0.11094186       4.97219499       0.19258282      -1.69182109      -3.96822127       1.81483851 
+Zr       5.37997620       0.01000831       0.38972971       2.04167922      -1.61171892       0.05662448 
+Zr       0.13814930       9.68496665       0.52765631      -0.12872645       0.49543949       0.35988054 
+Zr       5.14839300       4.87232974       5.67177893       1.87383879       1.86154963      -2.64561165 
+Zr       0.24243420       4.73414840       5.71576961       1.21152227       1.58383141      -0.82621154 
+Zr       5.42790782      10.03286621       5.38889642       0.21434353      -2.11629306       1.78366946 
+Zr       0.34095479       9.47632712       5.57695036      -0.26533898       3.13990116      -0.55845559 
+Zr       5.34554181       7.31414234       8.26839563      -1.64982788       3.78013141      -1.44961995 
+Zr       0.02649522       7.30022726       8.32710988       0.41027858       0.12587121       3.03615120 
+Zr       5.21100815       2.18639236       7.88272060       2.49781317      -0.89943791       3.69459033 
+Zr       0.18963970       2.27011683       8.31869677       1.02861762      -0.95060088      -1.82448493 
+Zr       5.03470425       7.35708744       2.98866341       2.59471338       0.53905177       3.22917461 
+Zr       0.07492305       7.13188161       3.08882035      -0.33891077       1.17186064       0.82993308 
+Zr       4.86065832       2.66845604       3.06823719       3.90081965      -2.11256554       0.58262836 
+Zr       0.47761531       2.26156267       2.92861276      -4.09568760      -1.72027314       0.86065737 
+O       3.83546164       6.00273015       9.80848991       0.90564430      -2.42208898      -2.65626903 
+O       8.87365435       6.20302252       9.86603732      -1.16324610      -0.23081862      -1.99659629 
+O       4.23916782       0.80111127       9.36065218      -1.19815028       0.60286833       0.42155668 
+O       8.95824848       1.02856458       9.69665678       4.63563045      -1.93751517      -2.02281125 
+O       4.01465826       6.30107077       4.61282954      -0.53644898      -0.38821345      -1.49409607 
+O       8.93910163       6.08409366       4.43585549       0.07627931      -1.26613994      -0.01545890 
+O       3.88122181       1.22447759       4.42079383       0.80215245      -0.09170229      -3.19119399 
+O       8.61168351       0.65832103       4.45301003       1.56750703       1.63474670       0.36029764 
+O       3.86498330       6.20189269       1.80087249      -1.71377366      -1.38482590       0.70154136 
+O       9.01219879       6.00483321       1.93805876      -0.49538819       1.41286389      -0.09712916 
+O       4.24442325       1.21393918       1.60616427       1.07507969       0.82195024       2.30757231 
+O       9.40846415       0.81579988       1.87928631       1.27293528       2.21370231       1.24718346 
+O       4.27045090       6.29762641       6.92608664       0.85430987      -0.66983937       3.22906442 
+O       9.54307202       6.15732961       6.97445606      -2.92068009      -1.84707987      -1.01286587 
+O       4.12249510       1.14697009       6.76172459       0.61233232       0.86755119      -1.07100321 
+O       9.41162535       1.01925707       7.02466081      -0.58828597      -0.90588161       1.00171302 
+O       6.32789556       5.97598248       9.26559215       1.21054887      -1.01190921      -0.02070674 
+O       0.97298258       5.52049225       8.93051490       0.86623278       4.30561065      -2.77649517 
+O       6.77157959       1.02974413       9.49633341      -2.81403619      -1.88205436      -3.69085247 
+O       1.70430312       1.19424049       9.17222711      -1.91626252       1.24313805       1.27689346 
+O       6.35320281       5.96454881       3.95864242       0.47243590      -3.58548743      -0.46805630 
+O       1.19278491       5.69024178       3.95493478       0.59378095      -0.55696293      -1.82093048 
+O       6.20015021       1.00273941       3.96424730       0.76308717      -0.38389005      -1.87602632 
+O       1.21262826       0.78445456       4.00577722       1.42592390      -0.07209243      -1.28167875 
+O       6.39686625       5.99571871       1.49099669       0.14231990       0.14264991       0.40899978 
+O       1.20122695       6.34499277       1.06295183       3.33509623       1.59648061       3.00959596 
+O       7.10326503       0.61333066       1.23601028      -1.27202774       1.20881821       1.06420620 
+O       2.08514263       0.78259885       1.20630748      -1.79951929       1.45476692      -0.04898725 
+O       6.92890981       5.79591136       6.56437622      -1.70870543       0.23539560       0.65322533 
+O       2.06361603       5.80653274       6.43182991      -0.82873801       0.17963131       0.37358440 
+O       6.81789822       1.11377347       6.58247594      -1.26450885       0.16194866       0.98280561 
+O       1.95293777       0.77227837       6.44563803      -2.79950517      -1.80789323       0.38965058 
+O       3.48125319       8.38575496       9.04596892       2.72348439      -2.12453936       1.83663719 
+O       8.80374487       8.55997470       9.51275807      -0.09460936       0.76829829      -1.11814982 
+O       4.24861236       3.36009125       9.54622054       0.80179963       0.84015022      -2.05360719 
+O       9.25650537       3.61221159       9.13642338      -1.62580580       1.33290801       0.88247063 
+O       3.89054889       8.78762297       4.29228818       0.24120680       1.30212419      -0.96430787 
+O       8.83262956       8.61724011       4.40526184       1.66687896      -1.52753578      -1.17027190 
+O       3.52593794       3.94268147       4.26811258       0.56576084      -1.77171229      -1.55123539 
+O       8.97723306       3.48824897       3.71088994      -0.40463597      -1.80024346       1.02897909 
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+O       8.79544673       8.62905604       1.62132924       2.25723645      -1.81988620      -0.09719352 
+O       3.80809487       3.71370635       1.73693678       0.51616046      -1.47433719      -2.37792952 
+O       8.69002939       3.78267072       1.33397031       1.52608797       0.35271050      -0.47747635 
+O       4.31790090       9.02491378       7.01176211      -1.11045441      -1.66419253      -1.31296518 
+O       9.41465121       8.57744065       7.05701983      -2.57067376       0.60745414      -0.81920451 
+O       3.93392338       3.77320983       6.80168417      -2.00181808      -2.52648518      -0.26889116 
+O       8.68878122       3.62714328       6.49124436       1.64297903       2.96788013       2.38460122 
+O       5.86942167       8.19075298       9.95664860       1.41713890       1.75868664       1.24905478 
+O       1.25237000       8.37716205       9.58274596       0.04353609       1.94589258       4.46608741 
+O       6.78530253       3.41199438       9.53727016      -0.68683546       2.85366089       0.07839317 
+O       1.76322099       3.71645641       9.62571083       0.66703683      -2.40700680       0.87654337 
+O       6.04826156       7.92223638       4.72038847       1.09347371       4.14327436       1.51183934 
+O       1.43260659       8.43418497       4.38921776       0.42618132      -1.11727304       1.87230422 
+O       6.37237496       3.41590325       4.68485755      -1.70151955       1.11549596      -1.55050142 
+O       0.61784351       2.97415822       4.82511703       3.55718899      -0.66133628      -0.27072639 
+O       6.42624387       8.64166584       2.02243464       0.09675721      -0.81317791       0.45558224 
+O       1.31470670       9.01914114       2.13049802      -2.05776880      -3.84957820      -1.09852422 
+O       6.32094619       3.27174661       1.64447707      -0.98993606       0.26363846       1.90269762 
+O       1.27675224       3.52118349       1.59400783       1.23226565       0.50034725       1.50450907 
+O       6.74031985       8.67254652       6.87522318       0.72728667      -0.44688127       2.68576620 
+O       1.54804435       8.31578574       7.43856997       1.67763727       0.68853216      -5.23723541 
+O       6.20593672       3.75424649       7.25108342       1.07144758       0.77926525      -0.83297384 
+O       1.20509788       3.55415471       7.13866012       1.25473735      -0.74902046       0.20604768 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290107.34674 pbc="T T T"
+Zr       2.45339648       4.62603589       8.03002970      -1.40316126      -0.52687930       2.37475582 
+Zr       7.63942983       4.41415017       8.08159424      -0.83023670       4.41924667       6.34994281 
+Zr       2.83031538       9.42661312       8.29201091      -1.58410258       1.43941582       0.44206849 
+Zr       7.97794398       9.82828170       8.31117932      -2.56637116      -2.96661887      -2.78385524 
+Zr       2.59206720       4.77823857       3.31739047       1.81985355       0.93876323      -1.56287701 
+Zr       7.64354950       4.76181136       3.10070170       2.37101270       2.07924907       1.97852739 
+Zr       2.75903291       9.73786593       3.08360548      -0.37406210      -0.32183684       1.35984896 
+Zr       7.76654889       9.72384587       3.33179583      -1.10663339      -2.25149638      -0.95103165 
+Zr       2.43937481       7.24937869       0.50043793       1.94252085      -1.17489804      -1.55084390 
+Zr       7.64154704       6.97068644       0.52622677       0.71078540       0.56654161      -0.11549781 
+Zr       2.80041579       1.97908367       0.48328666      -1.54379098      -0.53336565      -2.28973960 
+Zr       7.82053414       2.05194308       0.31294118       2.40630954       3.21871168       2.72342213 
+Zr       2.11958388       6.96239716       5.78256805       3.17316361       3.71141693       1.45614749 
+Zr       7.31647189       7.03989987       5.77199900       3.58328847      -0.05584805       1.16560237 
+Zr       2.47183967       1.99517486       5.77942264       2.09513219      -0.15790307      -0.38397513 
+Zr       7.54122797       2.17941261       5.76547898      -2.76013389      -5.96242122      -0.55079366 
+Zr       5.11593120       4.57596261       0.09552304      -0.09841619       4.97553516       1.76981004 
+Zr       0.51374137       4.59559353       0.59515430      -7.83160274      -4.68273605      -5.48973400 
+Zr       5.34791119       9.49331488       0.65270811      -2.83822914       0.09849637      -2.21025287 
+Zr       0.03946489       9.89406159       0.70152063      -1.09498726      -1.81411919      -0.92587457 
+Zr       5.00886186       4.34192372       5.57838920       2.83368286       2.71056008      -1.47612164 
+Zr       0.09052273       4.50512528       5.54881916      -2.44930368       1.53179960      -0.53706310 
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+Zr       0.15335789       9.83387033       5.53489060      -0.80236464      -3.96066611       0.50345170 
+Zr       5.17534040       7.15227169       8.21745330      -0.47043877       1.19365667       1.16538686 
+Zr       9.96291522       7.14785798       8.50875209      -0.64919206      -0.23109465      -0.35718080 
+Zr       5.02421281       1.92784483       8.38720316       0.65982699      -1.14414353      -2.10022217 
+Zr       0.16748948       1.96613631       8.26997382       2.22016662       2.12542155       1.16295950 
+Zr       5.19564006       7.29699216       2.96438857      -0.58202424      -3.16753267       1.77998183 
+Zr       0.12379693       7.32681803       2.92678084      -3.26862815      -2.46848313       5.56474491 
+Zr       5.60311600       2.10999754       2.78271244      -1.89353931       1.02938313       2.51059593 
+Zr       0.38470958       2.16636457       2.98285839      -0.00841280      -0.66358283      -4.19153518 
+O       3.63958576       5.91256386       9.79485392       0.50684153      -1.97179745       1.87603091 
+O       8.87423750       5.84871427       9.75929682      -0.44118870      -0.31256645       1.23081439 
+O       4.22719718       0.65006759       9.85796786      -0.44031862       0.81519488      -0.80397147 
+O       9.46921992       0.55360982       9.35824692      -3.39875280      -0.84673516       3.47305664 
+O       3.51973161       5.67373100       5.06082149       1.59350833      -0.98437583      -1.23885613 
+O       8.87382702       5.80198267       4.68151319       0.14529367      -0.94524044       1.93159446 
+O       3.49978124       0.68177466       4.62317798       0.80573084       0.33830541       0.29444003 
+O       8.65239582       0.58688211       4.62954247       2.01981209       1.83010328       1.01992358 
+O       3.57418769       6.09752064       2.13110555       2.00135068       0.32938705       0.16721306 
+O       8.94917922       6.03286967       2.23037942      -0.87887145      -0.33415709      -2.87479103 
+O       3.95445020       1.24365267       2.05407171      -1.17382422      -2.20259316       1.50301844 
+O       8.90326096       0.94152815       2.14091724       1.59829072      -0.84077229      -2.26768086 
+O       3.60026650       6.06775411       7.48033970      -0.98169817      -0.18652164      -1.71410174 
+O       8.67636807       6.11971490       7.37128851      -2.23041749      -1.57406003      -1.31668810 
+O       3.91364379       0.70904242       7.11668368      -2.23050661       0.82283163       0.92142880 
+O       8.71776575       0.97469374       6.98071264       2.30628033       0.09021171       1.96147852 
+O       6.26017556       5.78258808       9.19870002       0.51311414       0.30277387       2.90534607 
+O       1.07676501       5.97395125       9.65180683       1.74052641       0.21492597      -1.57890658 
+O       6.67527368       1.09295474       9.34338543       1.08264804      -2.38641192      -0.16835375 
+O       1.54171905       0.72270652       9.54304317       0.92487203       0.70489445      -1.08912212 
+O       6.43899018       6.00912798       4.29610692      -2.81323362      -2.23527308      -0.37123910 
+O       1.29978144       6.09888057       4.29617694      -2.75374602      -3.15315592      -2.38855416 
+O       6.23477932       0.75636599       4.46298399      -0.40007373       1.16960675      -2.38547453 
+O       1.15660938       0.54680198       3.97646709      -1.55078936       2.86295819       1.00534861 
+O       6.39816625       5.70642347       1.83833631      -0.89407870       0.49654022      -3.04701612 
+O       1.38082029       5.68454453       1.63492180       2.53266972       7.19623666       5.29023903 
+O       6.35637442       0.66285479       1.71827386       2.54302922       1.55076315      -0.74373253 
+O       1.61608934       0.66839262       1.44353865      -0.31545284       1.12575873       1.99665281 
+O       6.12000720       5.68886347       7.04049351       0.36302107       0.79696442      -4.47971366 
+O       0.93352905       5.69036724       6.88905594       2.20786212       1.61617873       1.26812232 
+O       6.16094953       0.77799588       6.86439225       1.67733606       0.88468603       0.21265831 
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+O       8.81876652       8.33445447       9.72860583       0.70956611       0.87979327      -1.34306116 
+O       3.32457848       3.01158810       8.76966804       2.21973182      -0.17447690       1.97119600 
+O       9.08594146       3.27170067       9.24579900      -2.34692728      -1.51841008      -0.79121796 
+O       4.07958207       8.42610864       3.99792485      -0.48986238       1.51736259       2.50078684 
+O       9.31273099       8.35203453       4.35682304      -1.65863068       1.20945277      -0.75064855 
+O       4.26511375       3.62408568       3.72958772       0.64214595      -0.23689963       0.06890210 
+O       9.69195966       3.34441340       4.08451052      -5.51426038       0.54953987       0.60005421 
+O       3.66280895       8.76803813       1.63062127       1.24159494      -1.40975802      -2.02366544 
+O       8.58151366       8.56457284       1.70931702       2.81101628       0.12702945       0.21146658 
+O       4.36980133       2.96795548       0.83369593       1.31628005       1.14112747       0.77121763 
+O       9.30409008       3.41043066       1.44802697       0.27642826      -0.92759151       0.10887906 
+O       3.94726340       8.34267618       6.88202227       1.25644361      -0.67017640      -0.41973667 
+O       9.20426034       8.44739695       6.89963742      -0.35367066       1.84400343       1.17931568 
+O       3.86444136       3.32388110       6.63309024      -2.43483376      -1.17258807      -0.20486510 
+O       8.39627295       3.57509074       6.62301340       7.26657766       1.19555601      -3.70546159 
+O       6.36445565       8.36914450       9.79480322       0.50754871      -0.43528183       0.30265181 
+O       1.48015684       8.25879455       9.32117278      -1.37068957       1.51671525       1.20799597 
+O       6.64637046       3.46162971       9.92852225      -0.31745645      -0.11948131      -1.95651325 
+O       1.24671169       3.40993995       9.44179479       1.05975318      -0.31421166       0.53281662 
+O       6.57162619       8.28741442       4.36188684       0.13334857       2.14512872       2.13885067 
+O       1.58952331       8.47833792       4.22908125       0.19619277      -0.86709681       2.10293821 
+O       6.71980250       3.42855759       4.52606790      -1.39333104       0.47895129      -0.76147850 
+O       1.72556272       3.30059261       4.34082393       1.14680018      -0.19297661       1.39676608 
+O       6.34006938       8.42533100       2.07287738       0.11303465      -0.11679987      -1.76849215 
+O       1.15704186       8.52263908       2.03199300       2.32928018       2.44995255      -5.98952383 
+O       7.00301113       3.38498880       2.03984860      -2.00635106      -3.87657988      -1.64375348 
+O       1.61674147       3.45621537       1.78912895       2.37910953      -3.77711071       1.31157302 
+O       6.38246639       8.64149480       7.26740738       0.78271563      -2.32165570      -0.84599363 
+O       1.70158596       8.64545428       6.79471105      -2.71534421       0.25469467       0.80049929 
+O       6.33252038       3.16314911       7.21774885      -2.77776922       0.16257160       0.61563509 
+O       1.01124271       3.13145641       6.77447969       0.38209907       3.06570159       0.06090607 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290113.15255 pbc="T T T"
+Zr       2.50121111       4.19613144       8.42914517      -0.77617306      -1.95158454      -0.48725420 
+Zr       7.60148717       4.17803460       8.50035338      -3.22813002      -1.33866203       1.40432011 
+Zr       2.65216425       9.35285064       8.50053705       0.27962131       3.12972655      -0.40311759 
+Zr       7.45530950       9.18591953       8.40576004      -0.57173936       3.50119876       1.14240963 
+Zr       2.50349739       4.19538934       3.05103288      -1.79716055      -0.42314896       2.70375791 
+Zr       7.45539515       4.18778663       2.95455711      -0.72860926      -1.82823145      -0.58832821 
+Zr       2.44781192       9.31111273       3.30329137      -0.69553922      -0.08225698      -0.57958007 
+Zr       7.39550513       9.17926155       3.14433425       2.00876158       1.10141143       0.64725512 
+Zr       2.36502367       6.73625791       0.55570779       2.50244404       0.33709576       0.33716984 
+Zr       7.40697317       6.68262048       0.67072892      -1.12310868       0.62310525       0.44174298 
+Zr       2.20104016       1.69563354       0.59027859      -0.12636314      -0.87947480       1.70467698 
+Zr       7.38949534       1.64128244       0.71405580      -1.25637405      -1.89239728      -1.14180939 
+Zr       2.49217764       6.73712667       5.81286132      -0.23419805      -0.71255323      -1.18606228 
+Zr       7.74437272       6.61708990       5.68609739      -1.78888278      -1.43832628       3.42349870 
+Zr       2.49463277       1.61331655       5.96606391      -0.58268453       1.39162530      -0.49734012 
+Zr       7.26495285       1.99459555       5.60210259      -0.49337923      -3.04219665       1.92449236 
+Zr       4.83547418       4.04419626       0.47560069       2.25055461       2.57484375       1.83973705 
+Zr      10.09189021       4.44675235       0.56131802      -1.93375349      -2.36687729       0.32126960 
+Zr       4.75527913       9.41366613       0.94656687       0.70451510       0.40293741      -2.88314490 
+Zr       9.99531023       9.23134272       0.51194670      -0.34120096       1.01665361       2.11579726 
+Zr       4.97368080       4.60102258       5.92384406       0.36494718      -3.03603285       0.04823282 
+Zr      10.07151665       4.02648532       6.21601631       0.54290979      -0.33685972      -2.36236955 
+Zr       4.95521609       9.23442350       5.89018881       0.82108088       1.39579586       0.07767004 
+Zr       9.94694770       9.27106434       5.90394056       1.40274269       0.76080928      -0.79256877 
+Zr       5.04418346       6.84309908       8.64795296       1.12512150      -1.44239307      -1.72508184 
+Zr       9.91518573       7.09234777       8.52128066      -0.76174915      -2.63454910      -1.06269963 
+Zr       5.27427208       1.72320145       8.30901691      -0.27368270      -0.09467263       0.47987787 
+Zr       9.97128662       1.67374584       8.53932773      -1.17174541       0.71363407      -0.06601191 
+Zr       5.09308553       6.90550457       3.39401218      -4.75172756      -2.81256965      -0.64162632 
+Zr       9.89935950       6.61375143       3.39496356       2.90084099       2.26285951      -1.36041750 
+Zr       4.77900203       1.74935835       3.37762249       0.33445192       0.47787454      -0.18980469 
+Zr       9.65063858       1.71416982       3.45363738       4.04251602       0.16385977      -0.79847023 
+O       3.62982752       5.39306140       9.26265519      -1.05899788       1.69410919       2.98177790 
+O       8.57327636       5.89259330       9.86069670       0.69101659      -2.32054652      -0.59406801 
+O       3.38099612       0.54064160       9.89269124       2.99275190      -2.15876906       0.48023667 
+O       8.50336423       0.43389451       9.92550173       3.44550175      -0.69831549      -1.66221508 
+O       3.97305086       5.59745773       4.40512653       0.21736326      -1.59314645       1.36677661 
+O       9.27082180       5.60738112       4.99604241       0.37248015      -2.21529322      -0.43910331 
+O       3.61158180       0.40971908       4.62824623      -1.43757942      -1.23241603      -0.15640748 
+O       8.41241767       0.33532038       4.67763697       1.27641988      -0.11080221      -0.80234030 
+O       4.14927794       5.88218819       1.71012564      -0.30268559      -2.43645237      -0.92752195 
+O       8.93689873       5.42163518       2.05010211       0.13492794      -1.05774191       1.36335118 
+O       3.65855051       0.44580096       2.18341003      -0.67881222       0.62880198       0.01904296 
+O       8.84817958       0.30793940       2.07859387      -0.95965409      -0.78978864       0.94172035 
+O       3.77267993       5.69052609       6.99781594      -1.56915343       1.61668220       0.34738213 
+O       8.69537240       5.22028151       7.53955567       5.51227124       4.32154865      -4.63150828 
+O       3.79222457       0.70160400       7.18705586       1.71929345      -0.91890578       0.72922701 
+O       9.32092173       0.22104758       7.41895493      -2.62839217      -1.46800176       0.33627791 
+O       6.06139526       5.27155949       9.46250371       0.03700920       0.97688007       0.32817031 
+O       0.74066638       5.56443571       9.46381027       2.59642404       2.12420629      -0.89700713 
+O       6.13679213       0.36473615       9.77158201      -2.41136221      -0.35259224      -0.72314131 
+O       1.18288816       0.69658949       9.31317080       0.98360476      -2.56973536       2.89483083 
+O       6.66817694       5.84598631       3.85903657       2.39727301      -3.11594960       0.71417838 
+O       1.65396163       5.94656871       3.89876129      -1.04531138       1.31551707       0.74270223 
+O       5.89412484       0.55093030       4.52959192       1.05837999      -0.63472996       0.36630598 
+O       1.04460851       0.96801680       4.80549863      -2.68656666      -1.65261832      -2.12015394 
+O       6.67431590       4.82713786       1.32200827       0.07934333       1.50514372       0.54725674 
+O       1.65219876       5.11410027       1.38659497      -0.06905367      -0.14958972       0.61432982 
+O       6.15505255       0.29739287       2.16252713       1.23957953      -0.19422897      -1.11241683 
+O       1.18300459       0.07252175       1.62056485       0.99346914       1.05211479       0.50202526 
+O       6.40593805       5.73836770       7.14436836      -1.44837586       0.17948472      -2.17518113 
+O       1.27101024       5.19028143       7.22051576       0.74253513       1.57547302      -1.46477310 
+O       6.54276577       0.42361607       6.94578565      -0.16369917       1.38050509       0.84958971 
+O       1.50339998      10.03279228       7.08123945      -0.29797986      -0.11461812      -3.03030794 
+O       4.05557777       8.28724934       9.66570867      -2.27283230      -1.29504856       1.01610692 
+O       8.51796851       8.23438109       9.77464389       3.59372950      -1.13706381      -0.98504740 
+O       3.99874252       2.83294304       9.69873616      -1.55634803      -1.52019035      -2.94319140 
+O       9.01511366       3.05735152       9.52678534      -0.31403479       2.24680810       2.64606743 
+O       3.82494306       7.88572427       4.43380851      -2.80056191       3.25406429       1.04814326 
+O       8.68643825       7.77010022       4.46712412      -0.58945382       3.74092066      -1.18782758 
+O       3.71208698       3.17353177       4.55629591      -0.55572720      -2.14734818      -0.65820237 
+O       8.65099490       3.04238063       4.57794797       0.28889871      -0.00869192      -1.61568815 
+O       3.47825389       8.13988478       1.89339465      -1.27705856       1.10673042       0.19485872 
+O       8.64962459       7.78562134       1.94411120      -0.93334826       2.19640244       0.23477629 
+O       3.41892304       2.94684318       1.65740702       0.51502223       1.62059963       2.81274162 
+O       8.57171211       2.81321060       1.72534300       1.95174621       2.07065230       3.19126183 
+O       3.47948737       8.17131413       6.84601073      -0.83366007      -0.50105768       0.77939283 
+O       8.44191642       7.98114796       7.09189849       0.47815515      -0.02626300       0.58739357 
+O       3.98670663       3.28930319       7.30009343      -1.00819244      -0.47883994      -0.95344759 
+O       8.90949311       2.71776987       7.24613289      -3.53606786       1.21476030      -3.38785182 
+O       6.36475106       7.94084801       9.77771099       0.41107226      -1.19813274       1.55570184 
+O       1.24877083       8.22687689       9.37773818      -1.15657171      -1.14545930       0.69095275 
+O       6.59281732       2.78993745       9.50718384      -1.79527686      -0.78779487       1.08286695 
+O       1.23672116       3.13689152      10.05900174       1.22362653       0.01863213      -2.21370861 
+O       6.14923565       7.72550573       4.94944616       0.22180779       3.29800447       0.89499155 
+O       0.71194072       8.61052414       4.02084391       1.52514152      -0.19119327       0.09588041 
+O       6.02037605       3.10218021       4.51874093       1.75876241       1.71620734      -2.08481841 
+O       1.20803128       3.47992817       4.60372541      -0.54361895       1.16763201       1.54977848 
+O       5.94469021       7.96395496       2.11253035       3.55500479       2.55515575      -2.93000726 
+O       1.00341432       7.67785097       1.45444104      -1.76791046      -0.22385603       0.52172303 
+O       5.96058862       2.66547819       1.77801768      -1.20702428       0.94306079       1.98089296 
+O       1.04459801       2.80501271       2.36379250      -0.98946186      -1.02391714      -1.21568668 
+O       5.85621350       8.48090165       7.62184324      -1.52622183      -0.95554097      -2.12632971 
+O       0.68138449       7.50720233       6.64745667       0.59916242      -0.04348777       0.23147146 
+O       6.33273246       3.11644535       6.97399902       0.20549411       0.22185392       1.51493243 
+O       1.12686394       2.67239313       7.12247527       1.95942056      -0.81446840       2.43661536 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.75511 pbc="T T T"
+Zr       3.49128311       6.13499179       7.71054162       2.24778440       4.26018593      -2.81239471 
+Zr       8.48969334       6.19193442       7.63292894       0.12168789      -0.60372539      -1.36570582 
+Zr       3.53566500       1.09300228       7.54072111      -0.27113407      -1.41919109      -1.74221087 
+Zr       8.69142813       1.08631091       7.26869902       1.20977667       1.52064016       2.05211733 
+Zr       3.54275750       6.14125237       2.12206630       0.96869862      -0.05818078       0.95273624 
+Zr       8.70431287       6.32158869       2.32862201      -2.00551552      -2.71039053       2.15042810 
+Zr       3.49638548       0.97843612       2.29752476       3.08430964       0.24921743      -0.88549245 
+Zr       8.94616798       1.59251470       2.39007316      -2.19570504      -3.66746659       0.76563686 
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+Zr       1.20788430       3.80822870       7.57535242      -5.79421681      -5.80412396      -4.58121812 
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+O      10.05402981       7.54669763       8.66113569      -0.36184618      -2.07981771       1.39943988 
+O       4.77730700       2.36521601       8.72142133      -1.26591564       1.25487059       1.13089287 
+O       9.66201892       2.26947483       8.62226514       2.20346670      -0.10841737      -0.99107292 
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+O       7.30865586       2.65435257       3.64860901       2.56584320      -0.01720072       1.14619655 
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+O       6.88617406       7.30387506       1.32261011       2.39548552      -1.26299119      -1.14054268 
+O       2.06097518       7.66734254       1.14797387      -1.27280890      -0.51231788       3.22592515 
+O       7.62010321       2.26888498       0.87687100      -1.13839092      -0.94184732       1.14301197 
+O       2.36822331       2.14162450       1.23414125       0.98138427       1.97198803      -2.52332177 
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+O       2.61539177       7.79885133       6.85177391      -2.07137008      -1.90107246      -1.52806809 
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+O       2.56039947       2.48907808       6.32216642      -0.69957922      -0.58399183       0.18763806 
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+O       9.90772479      10.01323220       8.76309777       1.64704988       0.10747633       0.02642615 
+O       4.58968382       5.01977261       8.82472579       1.70474158      -1.44640367       1.48815534 
+O      10.05196344       4.90751984       9.03334009      -0.48746264       0.73866730       1.60953648 
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+O       9.98018707       9.92041704       6.16820443      -2.13887627       1.32396438       0.98755526 
+O       4.75081673       4.98773283       6.15330591      -0.63129105       0.06901003      -0.04154384 
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+O       2.63680697       9.76037925       8.57179650      -2.24586325       0.97911951      -0.79465409 
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+O       2.37404053       0.02332375       3.51859771      -1.78347120      -2.74677896       1.41636618 
+O       6.95825500       5.07699802       3.40893776       2.11502555       0.86046431       0.07736254 
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+O       6.75701199       9.78799450       0.77494045       1.44987639       0.78311812      -1.68813315 
+O       1.94451918       9.88803522       0.62486076       1.60666280      -0.47703355       2.03052323 
+O       7.97608298       4.68767201       0.97591755      -0.54263658       1.73230857       0.95584935 
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+O       7.36124110       0.08858055       5.96849702      -0.68577010      -0.16116922       1.48108141 
+O       1.98129976       0.10761867       6.32457594       3.48698242       0.90758089      -1.57119843 
+O       7.25021245       4.98073200       6.16951582      -0.13540977       0.54378661      -0.17237502 
+O       2.09250591       4.74053846       5.94195096      -0.83771371       2.62496552       0.56908926 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.09072 pbc="T T T"
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+O       0.41283788       4.13119440       0.23830930       1.91117671      -1.32643903      -0.19718567 
+O       5.37352133       8.62783932       4.65455342      -2.91089486       1.57443264       2.70257601 
+O       0.67943564       9.38216875       5.30306947       1.33243775      -3.05633661       1.72191493 
+O       5.54797265       3.78864984       5.15274794       0.59742852      -0.61502223       3.27901057 
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+O       8.17376815       6.62493939       0.03824530      -0.62254190      -1.07326903      -1.15815584 
+O       3.11022094       6.29600241       0.06802975       1.02330254       0.53897527      -2.57068850 
+O       7.93302699       0.86055652       5.39847549       2.96430390       1.72818271      -4.56476264 
+O       3.27175642       1.41554929       5.82467171      -2.89543523       2.16204404       1.38759744 
+O       7.88579512       5.96341636       5.19918372       3.25182029      -0.60982721      -1.34833139 
+O       2.99680622       6.61181932       5.07003445       0.74244273       0.55820261      -0.08438438 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.57511 pbc="T T T"
+Zr       5.58394509       9.78605557       5.65861531      -2.92092493       2.52700684       2.80635674 
+Zr       0.23320256       0.05392198       5.84526062       0.22017740      -1.04264692      -2.85841655 
+Zr       5.41231698       4.91806736       6.02665779       2.79627901      -3.91123854       1.54348839 
+Zr       0.73829813       4.67164404       5.79892919      -1.81693601       3.31979487       0.59253479 
+Zr       5.69069573       9.68134616       0.57809300      -1.60897557      -1.40754136       0.86597254 
+Zr       0.39853933       9.70656478       0.83868055       1.71125213       1.10210809      -1.16276037 
+Zr       5.54193606       4.98670358       0.55535823       1.06802602      -2.23925343       0.22807210 
+Zr       0.60666117       4.86243685       0.76932513      -0.45521510       0.03615406      -0.41541818 
+Zr       5.55547216       2.31510976       8.52539720       1.61798857       1.23249186       0.27366617 
+Zr       0.62699927       2.34534817       8.57426479      -0.69963104      -1.20497348       1.87035520 
+Zr       5.84215141       7.23022837       8.47371569      -1.23846281       0.70332955      -1.57591804 
+Zr       0.58728861       7.56934087       8.42490325      -1.76882384       1.02116558       1.09809031 
+Zr       5.70983705       2.34361859       3.17078298       1.46892057       1.89394507       2.14976194 
+Zr       0.63832052       2.44913396       3.19181687      -1.28567343      -1.98540218      -0.03886773 
+Zr       5.73370780       7.19122245       3.25911952      -2.12985083       2.04242843       1.22051978 
+Zr       0.98690674       7.25990900       3.41613832       0.47544816       1.73685753      -1.50055498 
+Zr       7.93411071      10.08477429       8.27415844       1.72794763      -1.75012649       0.69483704 
+Zr       3.08925719       9.96273117       8.27556288      -0.48842697       0.66254059       4.38941915 
+Zr       8.36557325       4.99559783       8.24050923      -0.06127471       0.24853288       1.14151343 
+Zr       2.86871551       4.88336579       8.42585842       0.75031571      -0.02067173       0.61873178 
+Zr       7.86452473       9.96643453       2.96576584       4.21011950      -2.04687214       1.61291575 
+Zr       3.06691460      10.05688700       2.87449813      -1.27960132      -3.72141294       4.34966397 
+Zr       8.15789370       4.86663198       2.82019852       2.84243729       1.69711558       4.55023924 
+Zr       3.44735336       4.87010829       3.24798943      -1.81086077      -1.50357081      -2.17370080 
+Zr       8.21219075       2.67571675       5.69411891      -0.93944565      -2.05344240       0.56921292 
+Zr       2.98491784       2.23657536       5.74465013       3.96004077      -5.18308972       3.47337231 
+Zr       8.26445553       7.51400609       5.68192358       1.26084443      -0.45708807       0.59325592 
+Zr       3.28804190       7.40649519       6.00169204      -4.82374601      -1.43783322      -4.22051121 
+Zr       8.26731808       2.14142599       0.76577200      -0.65808796       2.45534223      -1.70912534 
+Zr       3.33910441       2.35373504       0.57383841      -2.76304117      -1.57498036       2.44295721 
+Zr       8.22277048       7.18259087       0.44069478       2.28367439       0.87655423       0.79731430 
+Zr       3.14897589       7.36003648       0.26467304      -2.35779445       4.38533540       4.19862414 
+O       7.07603123       1.06740202       6.96021134      -1.84887152       0.24893681      -0.77794305 
+O       1.70368518       0.98538576       7.00113507       2.10258407       0.26467780       0.53371349 
+O       7.02427153       6.10847366       6.85402893      -1.08265263      -0.31705763      -0.01874378 
+O       1.82724938       5.91541802       6.94618321      -0.55018348       1.29181483      -1.16633229 
+O       6.83946365       1.12885677       1.76435969      -0.10694499      -0.76595644       0.63136483 
+O       1.86092254       0.70432764       1.74474479      -1.13301190       2.13728355      -2.26084205 
+O       6.70287441       6.40406974       1.74750406       1.63839875      -3.89794184      -2.78495427 
+O       1.84333395       5.95360317       1.94038681      -0.02335148       0.36158109      -0.14205666 
+O       6.75732995       0.77600233       9.86309446       1.87088958       1.63702176      -4.13572591 
+O       2.14960935       1.36973112       9.66832077      -2.62689986      -0.17954121      -3.37884010 
+O       7.07449414       5.94719372       9.55101355      -1.45174598      -0.68267423       0.83970535 
+O       1.88134402       6.46765015       9.45481456      -0.24144285      -2.30178989       0.14098403 
+O       7.35651434       1.05700353       4.33275091      -3.43271074       2.75546147       1.61746605 
+O       1.79359537       1.11921651       4.11506089       1.42005960       0.23724439       2.43268812 
+O       7.26961115       6.32993525       4.12285628       0.94378163      -0.46281931       0.46775931 
+O       2.45024028       6.14692766       4.28690981      -2.75853835       1.15227221       1.67291726 
+O       9.40456359       1.32941702       7.24666694      -0.47092454       0.13713089       2.24857128 
+O       4.38898455       0.99557252       7.57884565       1.50897753       1.14077112      -2.02046303 
+O       9.27816112       6.64879084       7.46081227      -0.84641737      -1.42519149      -2.37485748 
+O       4.36575808       6.02182390       7.35471705       0.28199735       1.41301242       0.75479001 
+O       9.44946369       1.39272974       2.25784416      -2.20417386      -3.25170146      -0.52701023 
+O       4.57598648       1.05414601       2.46718548      -0.42610123       0.74848480      -3.22581991 
+O       9.48538017       6.09800618       1.99923330       0.09871765       1.25848228      -0.55822157 
+O       4.33697161       6.09069402       1.88595292       0.25669970       1.31419776       1.17112086 
+O       9.57629115       1.19083280      10.15577262       0.76552752      -1.25968183      -2.43993525 
+O       4.31179193       0.70085568      10.12956230       0.13536387       1.81847843      -0.12053591 
+O       9.56270321       6.13328268       9.62136493      -0.39819363      -0.00469460       2.71412210 
+O       4.23602951       6.18250683       9.68209298       3.69514110      -3.25352670       0.25133359 
+O       9.59692409       1.63872731       4.74745600       0.37711041       0.50508153       1.73425923 
+O       4.30066519       1.02926995       4.75560732       0.99171237      -0.06413219       1.05254656 
+O       9.93331017       6.41637268       4.86044034      -0.64109018      -0.18317848       0.96483601 
+O       4.78150435       6.23922618       4.87485909      -0.28485879       0.39517959      -1.79982535 
+O       6.91859523       3.63941814       7.42206792      -1.23710067      -0.46841665       0.77197927 
+O       1.69733725       3.54191578       7.40601683      -0.73040486      -0.33676406      -1.34467472 
+O       6.81364965       8.60867418       7.41167452       1.21903686       2.16310994      -0.93978140 
+O       2.15473285       8.48120558       7.64306808      -1.26997485      -1.81501630      -3.48106189 
+O       6.85442441       3.83363598       2.06379532      -2.38176342      -2.59149385      -0.79873750 
+O       1.89215837       3.56329447       2.15984870       2.06005222       0.92582293      -0.49515116 
+O       6.76601592       8.41843802       2.16161006       0.15137895       4.04942732      -0.81245062 
+O       1.65028782       8.42275027       1.85133487       0.06106382      -0.53640333       2.02487917 
+O       6.77438778       3.24724182      10.16898278      -0.83993699       0.91848782      -1.18716453 
+O       1.94480614       3.97738070      10.01648887       0.52160644      -0.96214089      -0.27976882 
+O       7.09346623       8.50497265       9.93313489      -3.24968133       0.28483273      -0.63852603 
+O       1.76628931       8.79294888       9.79682014      -0.07009353       1.61844390       1.20395471 
+O       6.73909790       3.75267240       4.75205558       2.39964427      -0.44990501      -0.54592534 
+O       2.00210429       3.46860231       4.94638700      -2.25534692       3.53316081      -4.25987530 
+O       6.71884400       8.69184659       4.81873904       1.98726166      -2.36175075      -2.49595005 
+O       1.91846489       8.86263276       4.96435545      -1.58451576      -1.75280281      -0.48705834 
+O       9.36519881       3.97836756       6.97230489       1.19554574      -0.99386998      -2.05964417 
+O       4.07361976       3.62785541       7.24516454       1.94340072      -1.66272929      -2.14060673 
+O       9.21547377       8.90329542       6.91970129       1.13021177       1.28211060       0.64317197 
+O       4.33332339       8.54194741       6.89556103       4.39779623       4.56445610       0.93861932 
+O       9.42457718       3.54376501       1.58477900       0.38371589       2.59862459       1.40577424 
+O       4.45151014       3.71622952       1.82486515       0.55330442      -1.75010350       0.21325730 
+O       9.42753295       8.81936934       2.14708365      -1.43082238      -1.43221422      -1.76684768 
+O       4.02595550       8.78687366       1.60354511       2.13373446      -0.71097718      -1.96691181 
+O       9.63956666       3.61851283       9.64924448      -1.29230526      -0.07107675      -2.54535118 
+O       4.19581162       3.49206623       9.63936631       2.86282859       1.27288150      -2.08101162 
+O       9.29107541       8.84733297       9.50298662       2.09959919      -0.84469911       0.68010604 
+O       4.49316924       8.59178538       9.31018874       0.01510234       0.25498974       1.41240561 
+O       9.66052561       3.85995710       4.04453680      -1.29145593       1.83751357       1.59812567 
+O       4.51294548       3.61218666       4.43685854      -1.84411273      -0.06163556      -0.06324269 
+O       9.22993852       9.22729629       4.47432844      -0.33820978      -1.60738808       0.55930654 
+O       4.17584902       8.57099845       4.07398365       1.85489409      -0.06225862       1.01648859 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.69298 pbc="T T T"
+Zr       4.73344010       7.56967743       6.52882620       1.00321306       3.89130359      -0.75269275 
+Zr       9.60659611       8.01561043       6.58053128      -1.72810179       0.07962705       4.62507001 
+Zr       4.52824554       2.79836085       6.71401822      -0.48284200       3.78593859       0.82166315 
+Zr       9.53706668       2.76286214       6.85966423       0.82017186      -0.82938368       2.14010653 
+Zr       4.42334856       7.71273134       1.50775338       2.72358093       2.62903502       1.84950999 
+Zr       9.61852747       7.94080534       1.53949821      -0.46871878       2.62130275      -1.63275544 
+Zr       4.57959461       2.69953321       1.58886777      -1.72167882      -1.12365763      -0.56541898 
+Zr       9.69724982       2.84740505       1.65689248       0.70542232      -1.02455230      -0.86801300 
+Zr       4.46400711       0.31134404       9.49381026      -0.88996281      -0.54913474      -1.84379270 
+Zr       9.32239586       0.27872652       9.49866809       2.15860675      -2.63239828      -2.35664912 
+Zr       4.51495908       5.28092151       9.48330831       0.11298958      -1.37330208      -1.05712601 
+Zr       9.47126833       5.30988385       9.28755726       1.57410265       0.13983878      -0.65537425 
+Zr       4.35011215       0.06399004       4.19280368      -3.06004505       0.90731210       1.45936897 
+Zr       9.63037951       0.49315057       4.10618740       1.50028044       0.65940186      -0.02796083 
+Zr       4.44773604       5.25633729       3.91610215       0.75890635      -0.21629030       0.74821963 
+Zr       9.69278893       5.41676697       4.13607329      -0.95550850      -0.69301509      -0.06611579 
+Zr       7.13415261       7.64089321       9.51314532      -0.63388929       5.10025231      -2.70738610 
+Zr       1.97355979       7.92800147       9.11251122      -1.03733142       2.45037130       3.29182930 
+Zr       7.03715017       2.72389884       9.31423586      -1.43357725      -1.61043570       1.87422668 
+Zr       1.92438127       2.89128595       9.45651378      -1.08403389      -0.29619260      -2.30035912 
+Zr       7.36431587       7.90643905       4.14310876      -3.54487995      -0.88851891      -1.23094661 
+Zr       1.86832298       7.95538244       3.99416523       0.37166463       1.09234682       2.39571135 
+Zr       7.29261386       2.94550414       4.35240182      -3.39276051       2.21515005      -4.30504331 
+Zr       2.16445007       2.91397699       4.30316908      -3.84168550      -0.02975820      -0.42945760 
+Zr       6.95929899       0.34967113       6.68808182      -0.83952546      -3.36730490       3.16968552 
+Zr       2.10744649       0.60868749       6.85826418      -3.34573120      -2.49644519       0.12961064 
+Zr       7.12799519       5.29046813       6.73844208      -2.59547613       3.38481756      -1.46478367 
+Zr       1.94690101       5.72151992       6.46643543       2.18226658      -0.05526809       4.53604565 
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+Zr       1.89850015       0.31376243       1.35055496       0.48567779      -2.41635693      -2.80519301 
+Zr       7.22485068       5.39444916       1.56596729      -1.41347038      -2.10757221      -0.00623680 
+Zr       1.84705487       5.48808585       1.40318284      -0.16678325       0.81919453      -1.28699201 
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+O      10.11749476       9.34256437       7.88411312       1.23496166      -0.72407943      -0.59937325 
+O       5.40549576       4.21439156       7.94362251       0.83634616      -0.08717673      -0.86190730 
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+O       0.94633685       4.35586203       2.57745243      -2.06090875      -1.47211739       0.98697291 
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+O       0.56507418       9.16214010       0.07748507      -0.05465079      -0.45761695       0.29372701 
+O       6.15331093       4.12623055       0.03730783      -2.84348167      -0.18228300       0.30316212 
+O       0.70670124       4.22702314       0.11916212       1.35044593       0.06966018      -0.02192029 
+O       5.69556486       9.00409273       4.80359578       0.92974789      -1.21336479       0.39917749 
+O       0.28626912       9.32247440       5.33527800       2.82738829       0.35166318      -1.51436970 
+O       5.82841532       4.02257393       5.18439125       2.15074940      -1.47445657       0.97226635 
+O       1.05065128       4.49274963       5.24067479      -2.20581788      -2.04491145      -2.01611315 
+O       7.66904294       9.52412495       8.48136033      -0.28494763      -1.83408912       0.06131254 
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+O       7.86054975       4.26252264       8.28865620       2.80328408      -0.82566054       1.28088843 
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+O       8.62154137       9.38124995       3.07157274      -3.27602036      -2.31142568       0.17650737 
+O       3.18062698       8.93352632       3.01388412       2.21302532       1.74216472      -0.68730976 
+O       8.41683559       3.97540644       2.97805233      -0.05998075       2.59308158       1.07218125 
+O       3.21469695       3.67139603       2.97134982       3.38101147       2.70736713      -2.76021724 
+O       8.15288998       9.09756746       0.38820637       1.03798007      -0.84900236       1.15300852 
+O       3.33282556       9.05686538       0.52509117      -2.18943528       2.51356392      -0.03155882 
+O       8.55598550       3.97220675       0.46076287      -1.85456916       2.84697922      -0.74012185 
+O       3.23621427       4.28623008       0.37142370       1.92803536      -0.52831161       0.43233516 
+O       8.11226401       8.91824146       5.71451478      -2.19926029       2.47894351      -0.14837200 
+O       3.08609831       9.19304286       5.69949674      -0.04601265       1.60981091      -0.43127062 
+O       8.62846710       4.27881676       5.73667536      -0.15056986      -3.21819072      -0.94447872 
+O       3.43298831       4.29410221       5.33006984      -0.68247524      -0.59919806       2.45120752 
+O       5.54756177       1.63658081       8.30105700       1.13131054       1.15170186      -0.48487648 
+O       0.84576066       1.47707045       8.41745648      -2.23874811       1.27714457      -0.79797853 
+O       6.21374786       6.86029684       7.73327814      -2.02460991      -0.58748714       2.49466142 
+O       0.88816422       6.72124430       8.11212929      -2.24810411      -2.52095531      -2.05029397 
+O       5.83539576       1.18305273       3.26652371      -0.52179845       0.94387264      -1.14620092 
+O       0.49165243       2.07601003       3.39521990      -0.30555400      -0.24565790      -1.03721252 
+O       5.77138520       6.47421463       3.22123629       1.05913652      -0.35535466      -3.30559951 
+O       0.70877897       6.58581565       2.90806668      -0.30161442       2.71597397      -1.40653305 
+O       5.74878750       1.40475249       0.37257623      -0.00759965       0.89442949       2.94675082 
+O       0.68902839       1.48258871       0.34625486      -0.76072589       2.18637390       1.70562611 
+O       5.84327961       6.46302196       0.25509979      -1.28185184       0.65774465       0.82658523 
+O       0.63595277       6.84636455       0.26235575       1.97497614      -2.22514471       1.04055730 
+O       5.47348979       1.41850765       5.88541363       1.50023162      -1.17680475      -2.52100824 
+O       0.49828140       1.73767148       5.69199896       0.82119947      -0.05320466       0.99562555 
+O       5.91012313       6.32524048       5.40245202      -3.14314806       0.51556053       1.33435375 
+O       0.39551312       6.94939572       5.28729734       3.61906956      -2.17661554      -0.30282710 
+O       8.09715618       1.54629613       8.00553984       2.06716361       2.07550458      -3.00968264 
+O       3.14277203       1.99603027       7.79026967      -0.19136502      -0.23782134       1.36982909 
+O       8.45675872       6.77033509       8.08080611       1.14173795      -0.84278043      -0.10176641 
+O       3.02281557       7.45891495       7.56221666       2.21366771      -1.28233879       1.07445343 
+O       8.24680178       1.58603245       2.53186672       0.45816474       0.29318783       1.42085560 
+O       2.81567152       1.33113528       2.60933294       3.39891324       1.49759928       3.43545938 
+O       8.31883290       6.67665582       2.68451171       1.62692258      -0.38973770       0.66784875 
+O       3.17679793       6.60320221       2.79317014      -0.22823098      -2.21389696      -0.61674365 
+O       8.29452979       1.54860645       0.04072856      -1.92829712       2.18525586       1.57034947 
+O       3.17028963       1.74221276       0.24266200       1.12752138      -0.38848008      -1.54722507 
+O       8.41482662       6.58424714       0.21251919      -0.78193549      -1.37215345       1.06169292 
+O       3.20604970       6.81173363       0.28427821      -1.03635670      -2.98129682      -4.02752062 
+O       8.10164908       1.52866005       5.14860375       0.80330778      -1.86349647       3.01229153 
+O       3.05723795       1.55818390       5.28883830       2.33872209      -0.53463023      -0.23724194 
+O       8.16131095       6.50454616       5.33004361       2.21249343      -0.03799633      -0.60391130 
+O       3.10800364       6.86277915       5.29537153      -0.46301452      -2.19434081      -2.36264520 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.58329 pbc="T T T"
+Zr       4.99359272       8.87755950       6.13878369       0.19864441       3.58866977       2.45909626 
+Zr      10.11352463       8.84989023       6.13896034       0.94044723       0.09654176      -0.82827244 
+Zr       4.92133686       3.88075865       6.55303075      -0.02578318       0.37478639       0.90068375 
+Zr       0.08556594       3.71785436       6.08022698       0.89358705       2.72580819       1.61627835 
+Zr       5.15254764       9.26558742       1.25061894      -0.12731329      -0.20228847      -0.38803026 
+Zr       9.99153262       9.28183203       0.85434338       2.53672371      -3.85934773       0.58699644 
+Zr       5.44017018       3.98643456       0.89330874      -1.90517867      -1.56442534       0.22487224 
+Zr       0.11887398       4.12572364       0.86560357      -0.57087835      -2.67533744       0.86969791 
+Zr       4.95884708       1.17504767       8.90589092       0.69767752      -2.25509698       0.33363452 
+Zr      10.12800693       1.49382975       8.84070231       2.16253955      -0.65635525      -0.93545006 
+Zr       5.10908858       6.59116755       9.03342345      -0.37930323      -0.49797533       0.94039698 
+Zr       0.18151197       6.37103299       8.67484358      -1.70167951      -0.42511599       1.37463480 
+Zr       5.39786405       1.52302410       3.73389753      -3.29213152      -1.73749104      -1.96076441 
+Zr      10.01137353       1.36269121       3.58213776       3.97499807       0.60119047      -2.23626878 
+Zr       5.34921622       6.42774706       3.74513584      -2.76551169       0.22222694       0.37737598 
+Zr      10.08556071       6.33290551       3.60071859       3.55962895       0.91984006      -0.38405978 
+Zr       7.55910263       9.25823613       8.68040694      -1.06729613      -2.21420841       2.45765470 
+Zr       2.40605331       8.94387079       8.75295114      -0.94950221       0.68634784       0.23492876 
+Zr       7.68889999       3.62459500       8.40371495      -0.64425554       0.61198751       3.75011841 
+Zr       2.49930846       3.67490964       9.01724108       0.93623833       0.42296061      -0.25312535 
+Zr       7.72942743       9.05970379       3.64945933      -1.92151391       0.15170931       0.62771987 
+Zr       2.45899493       8.78431147       3.67394246      -0.36774059       1.53445130      -2.71829582 
+Zr       7.59278337       3.96911921       3.80754563       0.84798966       1.32437062       0.26631971 
+Zr       2.70791603       4.02395245       3.49114177       1.10483531       1.55750055       1.24714525 
+Zr       7.62298667       1.31556745       6.13127102      -1.06379001      -0.49085514       0.10520223 
+Zr       2.56181224       1.50817922       6.14537736       1.99694301      -2.45841080      -0.33875590 
+Zr       7.49017848       6.47085119       6.40812763       2.77673364       1.97006944       2.57657737 
+Zr       2.75372320       6.45276651       6.23562629      -1.27249099      -2.99389974       0.96467408 
+Zr       7.66383676       1.62281247       0.87177026       1.86889465      -0.33030235       2.90160581 
+Zr       2.63086427       1.23245190       1.37630577       1.86008002       2.09210031      -1.87074180 
+Zr       7.71179495       6.47434080       1.18557489       0.02826601       1.13655694      -3.10476661 
+Zr       2.53590069       6.59833899       0.94770275      -0.30923856       1.06529547       2.37899968 
+O       6.04608742       0.01027344       7.37992693       1.38539109      -1.25459213       1.71113245 
+O       0.88357606       9.96687857       7.29494486       1.58551603       1.67778813       1.41177800 
+O       6.33779495       5.07274838       7.65526373      -0.47286825      -0.40384904       0.19660792 
+O       0.99721084       5.06922926       7.48456272       2.66737075      -0.68629718      -1.75848735 
+O       6.50220376       0.24237958       2.37870955      -0.51185613       0.69376137      -0.31517909 
+O       1.13599650       0.22948167       1.96867230      -1.22612513      -0.47768031       1.52494121 
+O       6.16035647       5.11963558       2.48547340       0.74483798       1.81571660       0.92857595 
+O       1.35303665       5.36869704       2.01643829      -3.03852505      -1.84862954       1.77095637 
+O       6.39686447       0.30650962      10.18107743       1.52883540      -0.40422545      -1.02774760 
+O       1.17982201       0.04236977       9.81555058       1.29279552       0.16389597      -0.11815623 
+O       6.54642164       5.38155973      10.27841248       0.61229132      -0.12317204      -0.09631204 
+O       1.40399677       5.19104745       9.90618575       2.01631806      -0.55490733       0.42435770 
+O       6.43158416       9.98897810       5.03403324       2.13223521       2.65148876      -1.89924657 
+O       1.75692090       0.29134028       4.82149839      -1.01246701      -4.38437183      -2.45778739 
+O       6.74450569       5.31601183       5.18225130      -1.40296401      -1.82315258      -3.60863295 
+O       1.62287860       5.18304867       4.75178496       0.11855101      -0.88378655       0.20837087 
+O       8.63685045       0.31522399       7.47053359      -0.17901225      -2.81356460       1.75515365 
+O       3.64099921       9.90131890       7.44227027      -0.71230669       1.27760016       0.90161143 
+O       9.01984518       4.68648475       7.62534834      -0.74909497       4.07193476      -1.18240365 
+O       3.58549060       5.17780549       7.78214455       0.41436326      -2.27555683      -0.40490890 
+O       8.92327635      10.03275835       2.57978500       0.51288575       0.47504155      -1.69618234 
+O       3.72965522       0.20556809       2.82817067       0.53788426       0.56355591      -1.30468945 
+O       8.95098620       4.28848857       2.41229832       0.33954594       5.11880438       0.11613871 
+O       3.38684728       5.88470074       2.85059821       2.42865066      -1.67912600       0.25823505 
+O       9.00682140       0.33190232      10.09056372      -3.31319828      -0.07478406      -0.21745717 
+O       3.84108415       0.10841960      10.17665207      -0.83546752      -1.65920547       1.59423841 
+O       9.05166008       5.30024954      10.26511033       0.54970283       1.29632480       0.45156741 
+O       4.25682025       5.22608056      10.31092216      -2.79622609      -0.28331195       0.91614576 
+O       9.24081436       0.28296758       5.11902103      -1.74654730      -1.78497389       0.35617372 
+O       4.18063764       0.79399627       5.22913208       2.08463769      -2.26150813       0.22337323 
+O       9.32603542       5.12610925       4.93096666      -2.54060020      -0.03973383       0.84161907 
+O       4.20884745       5.21251830       5.17985450       0.65176132       2.49438786      -0.17794150 
+O       6.37446643       2.31401125       7.73116347       1.15847357       1.70501868      -2.66919337 
+O       1.33391530       2.52203800       7.41037030       0.30073943       1.41037135       5.14069250 
+O       6.55513594       7.52950969       7.92419094       1.86645308       1.78219832      -1.18733592 
+O       1.61074713       7.52949878       7.60371147      -0.10457383       0.37817471      -0.55945119 
+O       6.80830335       2.73069370       2.52571220       0.60453682      -2.22390217      -2.92213587 
+O       1.69470592       2.63405180       2.48599503      -0.42218505       0.97371406       1.06314872 
+O       6.60458638       7.73940337       2.66453863      -0.47542989      -0.79326595      -1.12306480 
+O       1.37869832       8.02256286       2.20704503       1.14075106      -0.77342315       0.67127592 
+O       6.62513405       2.81323383      10.14195523      -0.58900113       0.94833426      -0.67944646 
+O       1.29609562       2.46458695      10.35726975       1.11635154       2.04920276      -1.94069540 
+O       5.96705519       8.05827791      10.34128768      -0.70336476      -1.60698332      -0.34140712 
+O       0.83940172       7.83446700      10.02672597       0.81888503      -0.95632504       0.18304803 
+O       6.16346742       2.90756353       4.79527862       1.12088516      -0.29468719       4.42400142 
+O       1.08293295       2.36841197       5.14725042       0.04366566       1.40380819      -3.06117602 
+O       6.36389112       7.75627554       5.27361971      -1.16265712      -2.01765882      -0.15445212 
+O       1.11159955       7.63680823       4.87062050       0.40846001       0.49845832       0.74994380 
+O       9.00671306       2.51218485       7.19855823      -0.79300864       0.08365073       0.62642638 
+O       3.95146431       2.52470399       8.14017576      -2.37814473       3.11949768      -6.17195741 
+O       9.26302303       7.63077544       7.45101070      -2.71930069       0.40918510      -1.09741321 
+O       4.15522854       7.44695200       7.50678430       0.43486271       1.61856467      -1.94601692 
+O       9.36569942       2.28578958       1.82389608       0.44610242      -2.33499776       0.81463467 
+O       4.45635486       2.83519082       2.35065397      -2.06215612       0.65963167       0.80389003 
+O       9.13076928       7.46577587       2.37622425      -1.15315199      -0.30917009      -2.12233107 
+O       3.96903214       8.00299646       2.22071767      -0.31813021      -0.65012168       0.37276167 
+O       9.07824709       2.84293590       9.93467001      -1.94658360      -0.38733555      -2.88568390 
+O       3.99803275       2.55849368      10.25728213      -1.06955050       1.50999532       2.29735013 
+O       8.37179444       7.90777935      10.08536453       0.34382200       1.04957239       0.83521072 
+O       3.40285758       7.54614045       9.92193592       0.95173146       0.52284273      -0.63197361 
+O       8.82174917       2.57784185       4.78295301      -1.98032746       0.83686214      -0.21402123 
+O       3.82956976       3.05694217       5.20838916      -3.50092235      -1.47951180      -0.69400622 
+O       8.70861753       7.79399969       4.68573766       2.11827620      -2.55331316       3.15277223 
+O       3.73157308       7.79905952       5.02202408      -0.58244304       0.11643764      -2.23532092 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.31699 pbc="T T T"
+Zr       3.65640445       6.64184367       7.56139721      -2.01385624      -4.07913920      -0.99295135 
+Zr       8.71443387       6.39698006       7.56833739      -0.31172535      -2.39847155       2.10248181 
+Zr       3.44059703       1.19425334       7.44081428       1.03307091      -1.91898199      -0.39889869 
+Zr       8.69964954       1.41155417       7.18179266      -0.85670381      -2.23411336       1.25990277 
+Zr       3.70497977       6.01913552       2.01204886      -0.08443164      -0.25671816       1.86274780 
+Zr       8.65751734       6.09745384       2.50619334       2.30807149       3.38070560      -2.16785758 
+Zr       3.68117681       1.20123891       2.31234025      -0.89148715      -0.30775009       0.04868163 
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+Zr       3.69877380       8.77119500      10.11417404      -2.40565090      -0.75506047      -0.72062102 
+Zr       8.56248825       8.95284308      10.35121639       0.41953084      -2.32929365      -2.89285171 
+Zr       3.63442010       3.59300428      10.17549700      -0.14286777      -0.21626358      -2.78920608 
+Zr       8.60331536       3.71411775      10.03219849       0.79370928      -0.70456362      -0.86040322 
+Zr       3.81596847       8.76586488       4.76848494      -3.35659857       1.15874258      -0.53273216 
+Zr       8.52231971       8.84319369       4.81170577       2.75103057       1.43990069       1.01395386 
+Zr       3.60955171       3.99581150       4.71463059       0.12430007      -1.45735422       0.28923000 
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+Zr       1.22446219       6.48644918       5.07317408      -2.38705946      -1.06761932      -2.57929120 
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+Zr       1.30771150       1.31529951       4.88778396      -2.08480311      -1.31897912      -2.08580093 
+Zr       6.02342537       9.01836958       7.53719580       3.74267255       0.46064282      -0.74151688 
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+Zr       5.86093580       3.96857631       7.53570541       3.62627363      -2.87787798       2.41702830 
+Zr       1.30878899       3.59730559       7.46685362      -3.12725250       5.44507324       2.06037280 
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+Zr       6.30112844       3.70875144       2.21908051      -2.75622727       0.91351293       3.64016075 
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+O      10.05792925       7.41284415       8.81282716       2.80529088       2.86005493      -1.93705392 
+O       4.69674164       2.33505304       8.56453055       1.59428697       1.72911150      -1.14367377 
+O       9.96986293       2.53555998       8.50060388      -0.34427117       0.43346351       0.97836445 
+O       4.69316538       7.69188703       3.08141981      -0.59380224      -0.37964069       1.97258920 
+O       9.71337820       7.87506940       3.19508628       0.04416438      -0.11624525       0.28156687 
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+O       9.75762362       3.04887611       3.18381146      -0.10935475      -2.49015976       0.34487789 
+O       4.57190807       6.98815741       0.64347692       0.58459256       1.65725845      -1.61650400 
+O       9.52615044       7.43263327       0.72464840       1.44925021       0.40780038       1.43985052 
+O       4.79379364       2.12671974       0.76527882      -0.34908340      -0.37935243       0.79139862 
+O       9.84635925       2.43308604       0.77646400       1.24604697       0.79952797      -1.19876629 
+O       5.30269765       7.66154679       5.85928646      -1.53895879       0.15540204       1.42196230 
+O       0.09958708       7.79697465       5.82552319      -0.80206887      -0.08771673      -0.29904354 
+O       4.51379224       2.10735113       5.83017903       0.85211701       2.84277655       0.48939544 
+O       9.93316738       2.62293071       6.01921864       1.12974856      -0.39940054      -1.46476178 
+O       7.69027467       7.74854009       8.90613905      -2.73925380       0.43792292       2.86749627 
+O       2.47238956       7.48182227       8.80977907      -0.54592990      -0.78551861       2.36654981 
+O       7.15840395       2.56532006       9.22812906       0.20495442       0.52524985      -1.29298425 
+O       2.39417937       2.41363900       8.80475046      -2.09736354      -1.15258371       1.50513931 
+O       7.27041987       7.47439190       3.93268183      -0.24735311      -0.13931958       0.01189329 
+O       2.16976735       7.92004229       3.80735170       0.02001724      -1.10471724       0.37584306 
+O       7.52361492       2.43980942       3.88815249      -0.74503161      -0.63716059      -0.69794671 
+O       2.53271811       2.52286300       3.81649053      -2.66290245      -0.31398908       0.03249493 
+O       7.03445272       7.42624586       1.47656357       0.65533147      -1.05421547      -2.06162888 
+O       2.16258904       7.06034906       1.53667563      -2.72993046       3.07172061      -2.09335959 
+O       7.13520797       2.50881542       1.17055568       3.37393331      -3.08105539      -0.96576488 
+O       2.52609462       2.44988549       1.13350744      -0.91082640      -2.54051080      -1.19119904 
+O       7.97966998       7.71101914       6.55791690      -3.68288231       2.69100581      -3.50975798 
+O       2.43964265       7.59687261       6.19730957       3.53013695       2.65499847       1.84305308 
+O       7.34631957       2.76409157       6.46746839      -1.06074948      -1.12569079      -0.11127382 
+O       2.20929036       2.42985752       6.36266590       1.29004712       0.75850033      -1.28002448 
+O       4.70143426      10.08180737       8.92525378       1.93069594      -1.30095600      -0.81613058 
+O       0.01096612       0.15438773       8.53009918      -0.87608880      -0.73038238       1.90978988 
+O       4.84342689       4.91662782       9.09935522      -0.37037537      -0.23393623      -1.11886205 
+O       9.67855354       5.17262397       9.27398379       0.95972351      -1.03906363      -0.03282011 
+O       4.68110516       0.15662132       3.70822145       3.06161615      -1.14072200       1.15510744 
+O       9.87120371       0.28545805       3.65106942       0.32972979       0.12901318       0.45275784 
+O       5.01621428       5.16902786       3.56165010      -1.74334792      -0.59263172       1.35944920 
+O       9.78353178       5.21292238       4.07683207       1.21466041       3.37517262       0.47818784 
+O       4.56267077       9.86376438       1.14890076       2.61656590      -0.37602186       1.28963861 
+O       9.72233405       0.18558588       1.05808078       1.48700630      -2.42138745      -0.62429408 
+O       5.04531750       4.43295785       0.95923434      -1.25380224       2.74199718       1.15949714 
+O      10.07977800       5.25386051       1.46584774       1.49274520      -1.35432939      -0.98872604 
+O       4.64212782       9.97379820       6.37780261       1.05015965      -1.51114980       0.44400279 
+O       9.43939965       9.79316644       6.44220044       1.26877036       3.10425218      -0.05544969 
+O       4.67640176       4.92189139       6.45917204      -1.38927750       1.60108959      -2.97114166 
+O      10.08790757       5.37079864       6.65531295       0.47313264      -2.91887708      -0.99481454 
+O       7.32551950       0.31816938       8.27891639      -1.71916805      -1.76780562       2.22509876 
+O       2.46997470       9.66739479       8.58998201      -1.59105831       2.42520007      -0.10864922 
+O       7.29153546       5.03581955       8.49841534      -0.57723126       0.69066891       0.92017727 
+O       2.29093915       4.88699838       8.74478772       0.11948499       0.38350901       0.01434195 
+O       7.33474472       9.97814782       3.27503356       0.90138866       1.71513098       1.10924496 
+O       2.30825099       0.03154377       3.57819951      -0.73456919       0.27985927      -2.73318203 
+O       7.54227309       4.77268333       3.36426037      -1.87897897       0.83782483       0.27215986 
+O       2.10151825       4.88272166       3.38125214       3.71912835       2.86315563       3.44712457 
+O       7.10129544       9.98914705       0.63452888      -1.24556829       1.08598183       0.72378834 
+O       2.33517811      10.00183690       0.83340460      -2.52173526      -0.43590876      -0.37065073 
+O       7.58123671       5.12189942       0.65324750       0.22484324      -0.62211023       3.10007003 
+O       2.26620267       4.62287805       0.83374585       1.95321059       3.31297262      -2.12666925 
+O       7.20441955       0.13510513       5.98137112      -0.77799194      -0.50057271      -2.20939894 
+O       2.27263132       0.11696212       6.01048227      -1.02891034      -1.39470466       1.10565248 
+O       7.36606688       5.15474321       6.06513625      -0.98145856       1.23693474      -1.18160432 
+O       2.23664596       5.32922970       6.25285155       2.52747423      -3.54320070      -1.25538602 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290106.82472 pbc="T T T"
+Zr       0.93227610       1.54419616       9.65389831       1.05887634      -3.21322784      -1.73958711 
+Zr       5.84137791       1.66543209       9.76803632      -1.94514937      -2.05183842      -4.47413863 
+Zr       0.58624451       6.65679868       9.33883934       2.91027626      -3.05660988       4.04032152 
+Zr       6.18109842       6.75081738       9.92510977      -3.68710409      -0.58732755      -4.61225898 
+Zr       0.69347441       1.43341305       4.67873679       0.29704669      -0.70872679       3.17516942 
+Zr       6.10287169       1.50199105       4.69232913      -3.13359248       3.39395181       3.98753068 
+Zr       1.10581025       6.50650632       4.54489675      -1.43165841      -3.72775401      -4.28647061 
+Zr       5.57596239       6.42611804       4.39753435       4.48459314      -3.53895764       6.43990941 
+Zr       0.98286320       3.89081214       1.94496463       0.76863815       2.47953722      -0.96471496 
+Zr       5.71928511       4.08353458       1.90987421       0.23777813      -0.86755197      -1.36732672 
+Zr       0.94375344       9.09471233       2.05806414       0.72358370       0.52908224      -0.77539384 
+Zr       5.91710270       9.06144583       2.24626838       0.57659634       2.10778997       0.03194127 
+Zr       0.69110388       4.18129647       7.01776531       3.64832664      -3.44393923      -4.49980841 
+Zr       5.45253199       4.11165286       7.30156434       4.20531365       0.81593740      -4.40243352 
+Zr       0.48214550       8.80545486       6.87666505       0.34298575       6.89083265       0.40247834 
+Zr       5.88761211       9.15732118       7.15730778      -0.38885254       1.07633495      -0.83384439 
+Zr       3.36111408       1.67915811       1.98486474       1.18300805      -3.72724135      -3.86542155 
+Zr       8.77803112       1.21358394       1.88124507      -2.11969670       0.88109626      -1.08676812 
+Zr       3.36155494       6.67529033       1.72419765      -2.12660428      -1.77605302       1.37519776 
+Zr       8.87517871       6.48377193       1.93974247      -1.19621336      -0.64165623       0.37569625 
+Zr       3.25293013       1.48679453       7.25852090      -0.44445936      -3.23955641      -2.89066919 
+Zr       8.42524939       1.58947530       7.46344235      -0.14037230      -2.15250682      -3.64390800 
+Zr       3.25836725       6.92281509       7.53439091       1.92441328       1.33902372      -3.11517649 
+Zr       8.15983368       6.12067439       6.61195512       0.57942113       0.33015335       1.27548719 
+Zr       3.36760639       4.18189096       9.47385865      -5.68491498      -2.37742261       4.87050482 
+Zr       8.31066891       3.96501242       9.75915517       2.53922659      -5.61934040      -4.26720216 
+Zr       3.72121209       9.17488594      10.05120528      -3.13159383       2.28189457      -1.86956115 
+Zr       8.57923843       8.93377575       9.87446669      -0.16170055       4.51696690      -2.95550954 
+Zr       3.46646317       4.01386330       4.54597721      -2.73553986      -0.98345281       2.49477239 
+Zr       8.37512301       3.78710879       4.03269821      -1.35990378       2.13793973       3.16372578 
+Zr       3.31147098       9.16493093       4.61349454      -1.01088832       0.32270541       1.65364124 
+Zr       8.46484589       8.77160246       4.55047404       0.65112991       4.24430330       2.71377112 
+O       2.48531624       2.60630673       0.14338651      -1.56581009      -0.93062957       2.92756595 
+O       7.37229637       2.21237219       0.24011627       3.72916698       2.72293218       2.57680667 
+O       2.39999774       7.54405320       0.33243252       0.32354942       0.87672138      -1.22179864 
+O       7.67539724       7.46973550       0.45457271       1.11759104      -2.07692807       3.22555621 
+O       2.04149261       2.64592633       5.69627085       1.88661579      -1.35435850      -3.67062364 
+O       7.47056728       2.54367590       5.50997059       1.75950698      -0.06713524      -0.36762339 
+O       2.11903853       7.60928423       5.57074506       1.43247147       2.28048774       3.77805200 
+O       7.08892436       7.66404836       5.92312021      -0.21873896       0.57243098      -1.41097600 
+O       2.31082721       2.81966445       3.06168301      -0.44765149       0.11383979       0.29133874 
+O       7.39241144       2.64922182       2.74254884      -0.18640122      -0.28399441      -0.03513676 
+O       2.09008389       7.91371701       3.18695628       1.37034604      -2.00529461      -0.89592486 
+O       7.39802653       7.82308532       3.35823951      -3.61805525      -2.45042224      -4.07432464 
+O       1.88520059       2.77520775       7.85938534      -0.46642652       1.26470559       4.19664077 
+O       6.91734687       2.96355744       8.16889150       0.90964891      -0.18933762       1.05438701 
+O       1.55845574       8.01372219       8.16939254       5.71153137      -2.46741269       3.39958103 
+O       6.77151957       8.43965973       8.83482012       1.64412071      -1.85682800       0.79582539 
+O       4.60053603       3.01507943       0.35293263       2.42800779       0.31781508       2.63767234 
+O      10.11084710       2.45107836       0.89909252      -0.75977425       1.04276661       0.65472007 
+O       4.96200295       7.87041874       0.81315231       0.92475081       0.59796826       0.67211774 
+O       0.06822929       7.92192958       0.62060294      -1.97091697      -3.36562658      -0.44500652 
+O       4.72553654       2.84994564       5.79009986      -0.47655442       0.85152514      -0.53438198 
+O       9.95634080       2.50247992       6.34800371      -1.39891898      -0.30684697      -2.07518024 
+O       4.27682509       7.98235560       6.16862846       2.63231724       0.17954949      -0.80195476 
+O       9.77983234       7.73331315       5.59107632      -2.45904543      -3.71345590      -0.61902366 
+O       4.99415879       2.39137410       2.94508778      -0.86814544       1.06517769       0.40785550 
+O       9.89859688       2.76215710       3.34620453       0.17791458      -3.92052889       0.64896771 
+O       4.67273440       7.43199404       3.29498989      -1.96902468       4.87717252      -2.31665954 
+O       9.80703312       7.44286829       3.33418813      -0.66581854       1.91609181      -1.95121227 
+O       4.36387891       2.76196852       8.28540971       0.88040967       1.10910338       1.74113633 
+O       9.69387297       2.46912125       8.72859925      -0.70761447       2.19277050       2.37857283 
+O       4.54828976       7.86821547       8.70853238      -1.47730099      -1.52406642      -0.74294107 
+O       9.40476743       7.29635529       8.31996895      -4.06096336       2.75199544      -1.54605692 
+O       1.85927132       5.11728323       0.60938334      -0.08102511       0.19711184      -0.97180680 
+O       7.03134565       4.99576628       0.07786128      -4.97449139       1.16318168       2.41190116 
+O       2.21653595      10.11985764       0.84060382      -1.37994464       0.86279402       2.65696813 
+O       7.29963215       9.83181301       0.92512677      -0.35439341       0.56282864       2.01480766 
+O       2.18111763       5.14524808       5.54693612      -2.06101720      -1.49739100       1.45069247 
+O       6.97259913       4.83584582       5.68422913      -0.58466091       0.62187460      -2.80688043 
+O       2.06655563       9.93829630       6.33676201       0.83065130       1.65278050      -1.50411500 
+O       7.22845862       0.15854457       6.19465748      -1.25631685      -0.49788443       0.47553625 
+O       2.44569737       5.47511537       3.07050636      -3.33621633      -0.90993992       0.93359293 
+O       7.24389889       5.19147411       2.69864952       0.19785444       1.14697389       0.79089639 
+O       1.84220233      10.10154935       3.54335017       0.02923609       4.29666325       1.77230916 
+O       6.78350071       0.16675408       3.74865522       2.79513380      -6.03499072      -5.45188216 
+O       2.03700906       5.54903698       8.23448463      -1.22569822      -1.81106168       1.04803538 
+O       6.72333747       5.74830847       7.79242847       0.14763349       0.51283777       3.16317735 
+O       2.68976792       0.51513806       8.92503616      -0.94499029      -0.47248173      -0.54298876 
+O       7.52891316       0.50757402       8.78017677      -0.20668659      -0.19162200       1.31703435 
+O       4.48612086       5.35531284       0.68830247       1.52402255       0.11099022      -0.50291181 
+O       9.36112551       5.14248120       0.37713976       3.47131805       2.31808965       2.38743149 
+O       4.63409498       0.51187418       0.50785859       2.15808635       0.14449624       1.25251085 
+O       9.85502039       0.01894752       0.68176066      -0.69745144       1.94055216      -1.06023155 
+O       4.43087629       5.41662888       5.78997373       1.33313900       0.68019817       0.12724210 
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+O       4.60130203       0.28697250       5.63940648      -0.13922047       0.05808450      -1.22018868 
+O       9.50024635       0.06020755       5.82701435       0.82402143       1.11380874      -1.73761838 
+O       4.54022446       5.09552161       3.20976591       4.64651271      -1.40268103      -0.21266380 
+O       9.91622648       5.00411463       3.17693831      -0.52263729       1.89957199      -2.72456939 
+O       4.07830288       9.94838591       2.77393820       2.08464530      -0.27066823       0.82478487 
+O       9.63726234       0.02238456       3.18871299      -1.29078750      -0.51272669       0.31364707 
+O       4.59728198       5.23064837       8.64576501       1.51140468       4.58498368      -1.80594048 
+O       9.57650092       4.97756571       8.15227848      -3.52486831       2.26894088       3.27622031 
+O       4.90280538       0.49019090       8.19956333       1.38081435      -1.36431328       0.18821102 
+O      10.13214764       0.08466807       8.30764396      -0.84288503      -0.80221466       0.86283047 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290113.92851 pbc="T T T"
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+Zr       8.86686804       6.51240287       7.49233352      -0.33104970      -0.76045051       0.57176319 
+Zr       3.37021605       1.25802718       7.21841533       6.08110159      -1.27763478       0.97339647 
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+Zr       3.81980372       1.42173813       2.17438008      -0.43995174       0.27630838       1.85113672 
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+Zr       8.85452052       8.81323286      10.08920734      -1.81151772       3.65951132      -1.36767873 
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+Zr       3.67327286       3.98071607       5.16824791      -1.09087725      -0.81811878      -2.64520653 
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+Zr       0.98889040       1.39841568      10.05221804      -1.01160348       2.62171695      -3.83619500 
+Zr       6.25652251       6.29618778       4.95185364       0.61546391      -0.07276128      -1.05088608 
+Zr       1.27154543       6.42739355       4.72907572       0.02823801      -0.09386010       0.45311064 
+Zr       6.09913677       1.31866698       4.78906196      -0.40232072      -1.70684275       1.44235117 
+Zr       1.03534593       1.31365594       4.67734181       2.09363829       0.80593736       2.10851626 
+Zr       6.41721263       8.98504102       7.19723180      -3.73545031       0.25944656      -1.41631500 
+Zr       0.92015852       9.09677498       7.33578766       2.26944902       1.66204749      -0.36825996 
+Zr       6.32319572       3.82731465       7.44733543      -1.24698557      -2.06091150       0.41130349 
+Zr       1.06534122       4.02733130       7.44969002       2.27553028      -1.22781809       0.56266363 
+Zr       6.25012276       8.82432978       2.23786537      -3.23939111       1.61099541       0.99712479 
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+Zr       6.38473043       3.98951505       2.56850944      -0.94908179      -1.22003814      -0.84229403 
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+O       9.95696583       8.00342724       8.67826672       0.60505346      -2.41406022      -1.18449623 
+O       4.94226845       2.36384449       8.11440833       1.41518187       2.79647328       2.45814581 
+O       9.97743262       2.81733149       8.35282640      -1.29201406      -0.94885313       1.69655545 
+O       4.76687764       7.66139506       3.12006050       1.61419804       1.09354486       2.85167682 
+O       9.89577815       7.82587172       3.25185343       0.41285784      -0.80785528       0.07683989 
+O       5.11439977       2.41356583       3.60924110      -2.83282015       0.87071759      -4.11809281 
+O      10.06829452       2.46360996       3.37675754      -2.51239545      -0.41760692      -1.38854237 
+O       5.07930670       7.74006937       0.84053196      -0.08497555      -0.70033688      -3.68505100 
+O       9.92376213       7.53304598       0.80790829       2.60695180       1.85071707      -1.13589511 
+O       4.60242714       2.43682087       0.48458953       0.21193902       1.04408748       0.57609947 
+O       9.67768396       2.56872057       0.71467493       2.72929440      -1.61497625       1.09564860 
+O       4.90377801       7.59549284       5.63075351      -0.26457429      -0.43662067       1.37491921 
+O      10.02303712       7.83817108       5.90626357       0.83433929      -0.75146058       0.63742399 
+O       5.09304392       2.79549415       5.93169449      -0.19481213      -0.46304693      -1.42378975 
+O       0.02088407       2.85775875       5.75307420      -0.42451827       0.35881893       0.66670268 
+O       7.38453665       8.22533846       8.70200746       2.25091041      -3.19025725       4.05836108 
+O       2.50773206       7.84033223       8.85920086      -1.27458089       0.76854350      -0.15037576 
+O       7.45739521       2.78832248       9.01049845       0.03989076      -0.72583582      -1.71527855 
+O       2.45292892       2.73408866       8.74438685      -0.19441211       2.43430043       2.12597577 
+O       7.32519629       7.81078818       3.70893542       0.62584669      -1.69605309       0.48709588 
+O       2.14569621       7.87667250       3.60795383      -0.78568810      -1.39659564      -0.41644024 
+O       7.42474167       2.45780614       3.62591640       2.55436869       0.82903518       0.51946395 
+O       2.32519775       2.86854816       3.78605941       0.43826183      -0.58740250       0.26479357 
+O       7.52365451       7.54954794       1.13015705       0.80184874       1.33303196      -1.67829028 
+O       2.69985407       7.49485115       1.19670834      -6.31234847       4.30004407      -4.09597994 
+O       7.24778854       2.82450634       1.13444705      -0.33251395      -2.14408407       0.02262092 
+O       2.09042890       2.45268526       1.32522569       0.31162638      -2.02383380      -1.76219547 
+O       7.80236588       7.51826248       6.24070392      -3.16595678       0.76814454       0.03079010 
+O       2.20862733       7.85021165       6.28298149       2.02898988      -0.69426411      -0.49757812 
+O       7.48099840       2.53095060       6.11507511       0.21695288       0.91893744       0.55164978 
+O       2.37178530       2.51923170       6.30557811      -1.36008395       4.34432347      -1.74795031 
+O       4.56851577       0.12542756       8.99812590       0.34954394      -1.39723789       1.02920666 
+O       9.60845978       0.34759488       8.76491024       0.61932909      -1.41588946       3.02620371 
+O       4.78131819       5.20369395       8.77754239       0.35323994       0.45245552       1.49709963 
+O       9.65660578       5.23454058       9.03417625       1.67465291       1.55997120      -0.33139056 
+O       4.79181147      10.02244397       3.61356521       2.00942834       1.29868270      -1.53848873 
+O       9.82319592      10.14416085       3.68675616       2.53556724       1.47635212      -1.69090377 
+O       5.03548276       4.92267163       3.71671924      -0.03786441       1.50472835       2.47084837 
+O      10.14798597       5.02863027       3.65621388      -0.94179524       1.57687116       1.13532736 
+O       4.98110107       0.21280340       1.15343605       0.40733909      -1.28219477       0.48515258 
+O       9.83101449       0.08796438       1.08534523       1.59535473      -1.54919818      -0.63421017 
+O       5.16515185       5.06088524       1.27141118       0.38887451       1.28929412      -2.17416390 
+O       0.08557603       5.11362552       1.03999615      -2.06952071      -0.93577434       1.86242611 
+O       4.75299523       0.05607194       5.94970842       1.11462375       0.31189132       2.62885211 
+O      10.13478213       0.50777322       6.31576506      -1.81071332      -0.74823516      -0.62316994 
+O       5.11659650       5.13424480       6.56328666      -1.49417171       2.35318553      -3.12005175 
+O      10.01862732       5.13681601       6.44497371      -0.60333534       1.81741909      -1.54848734 
+O       7.15763943       0.39754970       8.05475890      -0.84676595       1.63123195       1.90065428 
+O       2.03144059       0.45561736       8.19754686      -3.94233382      -3.37217440       2.80412261 
+O       7.25219980       5.33404795       8.67751539       0.46631527       1.35444686       0.06585364 
+O       2.07593544       5.60360580       8.67423230       0.80667814      -3.28336171      -0.40970399 
+O       7.43536934      10.07173732       3.16478239      -0.64869829       0.49169095       0.83584130 
+O       2.42224057       0.04852401       3.34622046      -2.56550689       1.55795167      -3.47251572 
+O       7.57289155       5.20453709       3.54494802       0.97326077       0.73860179       0.06023694 
+O       2.57978831       5.34868531       3.62092536      -0.45276860       0.72050474       1.48815817 
+O       7.50427272       0.06449588       0.57662234       0.77408352      -0.90169408       0.56457895 
+O       2.16103048       0.18533007       0.49265012       2.65207771      -5.19517139       2.18578596 
+O       7.87140399       5.21477869       0.95913155      -2.93471368       1.22466676       0.03957589 
+O       2.52519024       4.85929772       1.23175340       0.28958398       0.97405484      -3.72611525 
+O       7.46217006       9.91743225       5.76731989      -0.16873497       1.84586384      -1.12262479 
+O       2.28002040       0.10379287       5.81197012      -0.25634062      -0.74397684      -0.39856858 
+O       7.68171902       5.23609831       6.12768328      -0.68885144      -1.25331919       0.08763097 
+O       2.31566757       5.46381623       6.20697892       1.69287205      -2.94767208      -1.03838760 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.93155 pbc="T T T"
+Zr       2.83675854       4.83498940       8.29552724      -1.81487760       2.19850958      -4.28879819 
+Zr       7.88547465       5.08378945       7.95350764       1.65585162      -1.53521055       1.46376723 
+Zr       2.86735893      10.01173674       7.91233844       1.63548401       0.05728233       0.87097860 
+Zr       7.95907778       0.13824493       7.93649452      -1.28099551       0.87039088       3.57288264 
+Zr       2.99993183       4.96099785       2.73061251      -3.74085411       1.09316691      -0.98944609 
+Zr       7.67060069       4.81779444       2.77672434      -1.58052535      -1.71576341      -0.83840585 
+Zr       2.94250967      10.01415501       2.59709648      -3.44896886      -3.32304040       3.18313089 
+Zr       8.00569372      10.09846472       3.15877299      -1.66678586      -0.48319438      -4.34623330 
+Zr       2.69258098       7.40502316       0.16671854       1.74560034       1.69892047       1.29967583 
+Zr       7.88941291       7.54757262       0.40954331      -0.29573181      -0.64137951       0.62668267 
+Zr       2.61341883       2.26173844       0.24409351       1.54708432       2.93868668      -1.11463154 
+Zr       7.67470727       2.17695777       0.37048754       2.45000621      -0.01674024       1.33784309 
+Zr       3.01263686       7.22035901       5.47064633      -3.34238075       2.49199033       3.27024565 
+Zr       8.21088956       7.76405401       5.51785206      -7.01562548      -1.71559941       0.57393087 
+Zr       2.81635791       2.42467805       5.70148614      -0.33814988       2.72343043       0.80361485 
+Zr       8.00968446       2.54725898       5.32132176      -2.14948564       0.25787681       2.01402469 
+Zr       5.34588963       4.80853095       0.21252919       2.91474020      -2.37966422       2.16754722 
+Zr       0.20406763       5.03123135       0.34339869      -3.47854246      -3.24443215       1.75878516 
+Zr       5.25989571      10.02949389       0.41897798       2.21200990       0.16776077      -2.89535701 
+Zr       0.46785722      10.08424169       0.18333144      -7.17304826       0.11587628       0.03574108 
+Zr       5.50712567       5.15293213       5.57148203      -0.98900687       0.35808853       1.07402380 
+Zr       0.05340396       5.11512620       5.45049191      10.62786122      -3.01197135       1.55577290 
+Zr       5.27173460       0.13250287       5.39817665       2.40186188      -4.39644805       3.84065147 
+Zr       0.44598358       9.72057148       5.36899200       4.40078768       2.44318623       0.42773599 
+Zr       5.54172321       7.59027507       8.31426378      -0.77335259       2.59728059      -2.09442315 
+Zr       0.35144163       7.64915984       8.08505314       1.18327778       0.18072359       1.48496462 
+Zr       5.37218381       2.55650279       8.12099673       0.30274715      -1.85629608      -0.38428810 
+Zr       0.15036671       2.54857074       8.03264342      -1.22243210       1.26232665       0.59627814 
+Zr       5.37443926       7.45464818       3.08697124       1.92383139      -1.74279452      -2.42176137 
+Zr       0.30735244       7.44421166       2.98209960       0.78605344      -1.05504641      -1.13650777 
+Zr       5.12925652       2.46250827       3.16021888       1.08586362       2.02772864      -3.50876641 
+Zr       0.17679443       2.12725605       3.12302607       0.49752858       3.21142730      -3.13665767 
+O       4.07579195       6.03238345      10.00702789      -1.53887671       2.54119818      -2.77043449 
+O       9.72437851       6.75431678       9.89853395      -0.61009480       0.14602401      -0.18691021 
+O       4.24504104       1.14910858       9.51149696      -1.38001598       0.23784607       1.57906527 
+O       9.29547789       1.25009166       9.49244249      -2.58798015       1.84917209       0.51631168 
+O       4.04032502       6.02436225       4.50144018       2.81416463      -2.13667569      -2.37679539 
+O       9.15500161       6.29494865       4.63096709      -3.00119662       3.72592176      -3.60382497 
+O       3.74970502       0.91227930       4.65582799      -2.26837413       1.74847092      -4.68355093 
+O       9.00332276       0.91672412       4.62737729       0.89145692      -0.21305170      -0.94411403 
+O       3.54044101       6.75162227       2.22312953       1.67650943      -0.85375420      -0.42410095 
+O       8.90472246       6.14349747       2.17566443       3.10561455       2.12490935      -2.07128865 
+O       3.97880337       1.26906257       1.82439132       0.20854344      -0.56998289      -0.90108010 
+O       9.10621428       1.17038118       1.68302877       0.26310496       0.48537307       2.34743783 
+O       4.05080758       6.53761432       7.00841151       1.63365187      -2.16654616       2.19441985 
+O       9.49361474       6.28736518       7.17010407      -3.53876307      -2.49018463      -0.00965820 
+O       3.95455455       1.35932903       7.04511138       1.06270348      -0.47676967       1.06129671 
+O       8.98897723       1.49733251       6.86839757       0.95788445      -0.04289209       0.49595987 
+O       6.81468307       6.30262850       9.30116022       0.17266084      -0.78896904      -0.39431476 
+O       1.99625254       6.64700582       8.66881290       1.00680000      -0.27554264       3.86614276 
+O       6.68716550       1.36733001       9.15047270       0.67203054      -1.95848906       0.33068503 
+O       1.41254243       1.43871786       9.13232822       3.62791237      -2.30200246       0.43702883 
+O       6.80236296       6.25638424       4.08928763      -1.37727806       0.85994465       0.91879811 
+O       1.46690741       5.96088326       3.73793223      -0.90596098      -0.03134713      -0.01616022 
+O       6.53685117       1.57873127       4.04200597       1.33307065      -3.84801863       1.49345054 
+O       0.96245998       0.49792150       3.55196930       2.86305572      -2.41478642       1.04600206 
+O       6.29009981       5.87616920       1.50703742       0.00925164       2.38843595       0.23555783 
+O       1.80387543       5.98358197       1.09735383      -1.36557778      -0.82872612       0.50236685 
+O       6.74663749       0.73921139       1.72288980      -2.36818258       0.17909202      -1.97221001 
+O       1.39481393       1.12450065       1.33649509       2.78036475       0.06770977       1.12191392 
+O       6.52232969       6.38081100       6.79807615       2.02270839      -1.26074714      -0.58111663 
+O       1.70893793       5.84418784       6.46006828       0.09163544       1.64632876      -2.50190038 
+O       6.51100339       0.77600942       6.77436139      -2.03608129       3.42785448      -2.29024882 
+O       1.53178352       0.95498727       6.37271936      -0.28623642       0.01127803       0.96452821 
+O       4.20789090       8.87656120       9.31312948       1.05945627      -1.71585634      -0.84205471 
+O       9.46841734       9.23609775       8.66891190       2.65485608      -2.67537617       1.78908586 
+O       3.91288591       3.53350259       9.22425624       1.28279414      -0.65148422       0.16702235 
+O       9.23443992       4.00494810       9.12846638      -0.66619329       0.77394007      -2.00390844 
+O       4.33389017       8.70201708       4.03564073      -1.75202660       2.25508385       0.59336866 
+O       9.29524138       8.71505133       4.14283620      -0.41813066      -0.44595196      -2.14510466 
+O       3.71597743       3.60962453       3.97073348      -0.44403029      -1.10429749       1.54576937 
+O       8.92426157       3.51070422       3.79136072      -0.74299361       0.93870944       1.42572005 
+O       4.12281837       8.77876164       1.37353753      -0.67800800       1.87695020       0.69701194 
+O       8.97918351       8.83348118       1.26747176       2.38937247       1.30754297       0.33139933 
+O       3.98768673       3.73810933       1.26993383      -1.90280997      -0.06374201       1.43210134 
+O       8.62850071       3.70025650       1.15355280       1.64244421       2.32397931       0.30720914 
+O       4.28758373       8.79931738       6.71636053       1.09452737       2.08771418      -0.90148907 
+O       9.61912434       8.48275834       6.51323544       0.33750359       2.87400153      -1.12749785 
+O       4.37179090       3.85570798       6.67318060      -0.91143425       0.05100104       0.09541830 
+O       9.16645482       3.98092170       6.41243637      -2.66021701      -2.55686443       2.15733628 
+O       6.77673362       8.86022405       9.61693252      -1.05152066       0.11813534       0.64662737 
+O       1.86297108       9.08674508       9.77874746       1.18115539      -0.39290834      -3.98622350 
+O       6.57172396       3.64619713       9.57879397       0.01373718       0.83815970      -1.68955179 
+O       1.44076353       3.76282823       9.76539828       1.92908068       0.44902482      -0.66719042 
+O       6.76874865       9.11066873       4.51353795       1.08689939      -0.98443000      -0.53275992 
+O       1.71127736       8.42892224       4.32187378      -1.08878938       0.40867951      -0.65174373 
+O       6.16209820       3.69588924       4.45840289       1.95010347       1.31661236       0.17941896 
+O       1.20851834       3.05479008       4.92312405      -2.65431581       0.68907174      -2.78474280 
+O       6.94415510       8.20985040       1.96507472      -2.59778181       1.23633811       2.14562489 
+O       1.27507637       8.65306445       1.55585739       2.05175235      -0.40977831       2.14736802 
+O       6.32454907       3.54091590       1.80910632      -0.76587592      -3.10534018       1.43983424 
+O       1.09867724       3.61531013       2.05134721       1.48531616       0.58473556      -0.04774616 
+O       7.08527398       8.73179374       7.06043439       0.31593544      -2.44212469       0.45507396 
+O       1.94471950       8.68415482       6.88658234      -2.62160363      -0.65039174       0.37159599 
+O       7.01101622       3.48541768       7.05029384      -1.87293369       0.74929447      -0.04785982 
+O       1.55782860       3.76013333       7.17385342       1.36539870      -2.03857404       1.31462929 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.08675 pbc="T T T"
+Zr       5.80452730       0.50397449       5.57402049       1.01766716       2.04568230      -4.99985145 
+Zr       1.02741204       0.47260304       5.23257689      -2.38830687       3.47065314       1.68473826 
+Zr       6.23148310       5.70336839       5.13581426      -0.85513737      -4.10290725       0.31714066 
+Zr       0.91135723       5.39072930       5.98481077       0.09472922       2.61267204      -2.20757932 
+Zr       6.11546393       0.56231859       0.32375171      -3.90491016      -2.09999291      -2.66441702 
+Zr       0.89010702       0.48081858       0.52210268       1.75817315      -0.31487048      -2.82313515 
+Zr       6.22992523       5.51506090       0.49814189      -1.73932543       1.71675802      -1.72283296 
+Zr       0.84078760       5.64044924       0.36731077       1.72669110       1.14589872       0.67141943 
+Zr       5.90415099       2.90145073       7.92476116      -2.41752754      -0.54124380       0.43677435 
+Zr       0.96709764       2.66879412       8.05989610       2.04528365       2.48590646       0.92171034 
+Zr       6.21480558       8.07962576       7.71165997      -0.54509059       1.27896414       1.07432844 
+Zr       0.99521257       8.11750828       8.12103146       1.27027190      -0.10036658      -0.21266372 
+Zr       6.13232436       3.05258699       2.74340915      -0.72988262       0.36396620       2.81662037 
+Zr       0.95443716       3.37491379       3.07690272      -0.71338409      -1.68171780       2.77719859 
+Zr       6.01364287       8.30088816       2.91458442      -1.31700352      -0.48266372      -0.60806679 
+Zr       1.33463133       8.38929701       2.59016257       0.07086761      -3.53017645       1.92674207 
+Zr       8.45047213       0.61481385       8.02388593      -0.08940324       0.26859590      -0.03344139 
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+Zr       8.28968732       5.37823650       8.07039621       0.62617099       0.58566607      -1.50710767 
+Zr       3.65076113       5.44865179       8.07366166      -1.25699265       2.47813156      -1.15124114 
+Zr       8.25201575       0.56563539       2.78398909       2.58429592       0.59284762       1.60278940 
+Zr       3.56098825       0.52735513       2.73233882       3.27083999       1.68746948       3.00295484 
+Zr       8.72692188       5.73951739       2.96502036      -0.78085568      -2.30659763       1.77759793 
+Zr       3.42855759       5.62995986       3.05352300       0.17877576       0.15204909      -0.58828262 
+Zr       8.64730626       2.94329277       5.63683216      -0.89992312      -0.00583928      -2.40881140 
+Zr       3.42378028       3.20036088       5.58471655       2.02321268      -3.47024303      -0.09838354 
+Zr       8.82582549       8.27686687       5.25904861      -2.91110300      -1.74368382       0.83923296 
+Zr       3.42533412       7.92298282       5.47146170      -0.37338873       0.40944143       1.48505904 
+Zr       8.82665101       3.29405619       0.37593441      -3.98911305      -1.55601383      -1.23004563 
+Zr       3.27497098       3.16989985       0.37412979       4.30000065      -6.55947026       0.83407264 
+Zr       8.47521923       8.08465986      10.37045944      -0.53007101       2.48395671       0.55389791 
+Zr       3.52279511       7.74233965       0.06026587       2.19114526       3.92395980       2.99128435 
+O       7.22104063       1.34873210       6.53962781       2.23908759       4.34051172       0.21505940 
+O       2.17557036       1.84332935       6.75243100       1.23085478      -2.74862189      -2.89620517 
+O       7.49476949       6.45034906       6.37509528       0.53158887       1.88961507       1.41520722 
+O       2.25141140       6.68492654       6.77345474       1.36856131       0.06590017      -1.66256940 
+O       7.18148779       1.82951311       1.30376866       4.01667982       2.16554113       0.67090344 
+O       2.37256485       1.47584327       1.31002265      -2.02155726       3.39807336       1.43511672 
+O       7.61069583       6.85010220       1.24417821      -0.60566680      -0.63579430       0.39993245 
+O       2.32652938       6.87034301       1.53494192       0.45587206      -0.23728547      -1.10699852 
+O       6.96106140       1.68719768       9.05813557       0.65335433      -0.40612490       0.00353535 
+O       2.12518244       1.51091393       9.24977922      -2.81863773      -0.06461337      -0.17131576 
+O       7.32941256       6.96088175       8.94056779       1.80933418      -1.34421378       2.50795003 
+O       2.48956313       6.64722087       9.35001690      -4.12744930      -2.15988914      -1.21589352 
+O       7.34696390       1.84239982       3.97481855       0.95785755      -0.96448557      -0.51411417 
+O       2.18042665       2.09685521       4.06215771       1.50005452      -2.79181526      -0.23704320 
+O       7.29097832       6.82692237       3.83175822      -1.42289101       1.31567604       0.31275698 
+O       2.21725131       6.99595537       4.14289366      -0.20236776       0.39929593      -0.47799924 
+O       9.89460425       1.55790780       6.91527229      -0.80464741       0.59049698      -2.76118243 
+O       4.63716827       1.50431720       6.88219375      -0.71230811       1.13056896       3.00418143 
+O      10.13371835       6.68330895       7.31653258      -2.91208217      -1.10742178       1.42398146 
+O       4.90295246       6.67067312       7.09309050       0.74656107       1.16069918      -1.71181324 
+O       9.62967858       1.63154302       1.42410442       1.38349148       0.42945693       0.32566170 
+O       5.16840842       1.45513165       1.97172587      -2.06864070       0.62213311       1.35288647 
+O      10.13916721       6.80375989       2.34097846       2.08055332       0.95056393      -1.77292966 
+O       4.92849768       6.62085299       2.16269321       0.71416265      -0.22232579      -1.97147006 
+O       9.55038291       2.23870989       9.24193696      -0.34447941      -1.38482739       1.05843492 
+O       4.37746327       1.46663351       9.98454609       2.12613832      -0.63119188      -0.77249454 
+O       0.11973869       7.54242149      10.12581524       1.55243688      -2.59804541      -0.95922228 
+O       4.78496444       6.52016032       9.71868106       2.07019706      -1.20461450      -0.23718045 
+O       9.88060304       2.09721324       4.05714609      -1.80501723      -3.10058399       2.09012716 
+O       4.92331933       2.09021232       4.54332848      -1.47399027      -0.91716080      -0.66740492 
+O       9.64585241       6.44419302       4.80923513      -0.66776452       3.09243210       0.43397458 
+O       4.55575182       6.55031814       4.52820374       0.76700479       1.77023910       1.31125065 
+O       7.33191071       3.98036496       7.05215247       0.53601642      -0.51386019      -0.82098041 
+O       2.23926887       4.25339962       7.07088145      -0.14185733      -0.25613851       0.54215214 
+O       7.56524337       9.28522985       6.84223163       0.54461379      -2.19577231      -0.49155836 
+O       2.64704977       8.98099222       7.20586254      -0.87127263       0.59712009      -2.97236995 
+O       7.29072673       4.50972838       1.69903027       1.35678659      -1.94904294       2.17706847 
+O       2.09331316       4.27556702       1.88240258       2.87710794       2.29581015      -1.47481436 
+O       7.42606274       9.34898012       1.67669454       0.08307288       0.33676945      -0.73845666 
+O       2.67324167       9.50988533       1.52573975      -4.66859528      -4.73779970      -1.13170520 
+O       7.28328991       4.15360067       9.64780238      -1.42534580       1.29343827      -1.60986638 
+O       2.01479184       3.97011381       9.80081608      -7.61944050       4.78262913      -4.16579433 
+O       7.56106488       9.56994346       9.32415622      -1.90904189      -2.44992211       3.47589874 
+O       2.29683104       9.13842030       9.55182253      -0.66444014       0.52859418       1.05944912 
+O       7.41137200       4.24281686       4.21909362       0.75539459       0.42987643       1.58108948 
+O       2.34887122       4.40362444       4.49685913      -0.46914722       1.89104520      -0.88585476 
+O       7.00387818       9.30057208       4.41471555       2.84170412       0.14317466      -0.92100414 
+O       2.13194877       9.49906525       4.13490582       2.11029986      -0.49303894       0.13441348 
+O       9.81209895       4.18087837       7.03496075      -0.95106550      -1.66729068      -0.77547876 
+O       4.95610602       4.19660315       6.52256632      -0.35541412       1.19889983      -0.75721769 
+O      10.08276590       9.18380131       6.33084287       3.33716422       0.34749516       1.71991816 
+O       5.09245124       9.19169358       6.50495226      -3.52259916      -2.98233287       0.48015678 
+O       9.79689727       4.36631643       1.64925068       1.16700378       0.04066530       0.13413221 
+O       4.74867703       4.25018210       0.91761174       2.18532167       0.97266876       2.85292869 
+O      10.03326322       9.22419426       1.64481750      -0.93415946       1.87524834      -2.33339068 
+O       4.86447746       9.18524694       1.63409717       0.73048525       0.33223939      -2.18753045 
+O       9.58964390       4.87170189       9.45904254       2.02047984       0.39524205       2.10168946 
+O       4.22269691       3.88662954       8.86441634       2.81589878      -3.17975461       1.01228678 
+O       9.96785998       9.59751682       8.77837624       0.01632943       1.30867392       2.05184184 
+O       4.92065336       9.07736410       9.16947867       0.07668032      -0.32462114       0.08555166 
+O       9.97930828       4.45722087       4.25250206      -0.36807689      -1.32296233       0.27505303 
+O       5.00298625       4.33178324       3.75433042      -1.74927380       1.14582698      -0.75080935 
+O       9.73955568       9.60706628       4.10637233      -1.22115812       0.44255086      -2.31575059 
+O       4.59890477       9.36138896       3.95586512      -0.72484854      -0.57784381       1.32179393 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290106.53289 pbc="T T T"
+Zr       2.02451111       3.39088858       8.64911883       0.65507837      -1.67947416      -1.90776685 
+Zr       6.98634047       3.53577758       8.74168575      -0.27041909      -3.46569898      -1.99672494 
+Zr       2.21763530       8.43776405       8.81237573      -1.32296345       2.54376155      -3.55579766 
+Zr       6.88039560       8.38477836       8.83935897       1.86730145       2.03139726      -3.80023855 
+Zr       1.47125510       3.48312600       3.57329516       1.31302351      -0.36243798      -2.10474998 
+Zr       6.93981519       3.37678978       3.76640365       2.49428288       2.47675938       0.29859367 
+Zr       2.02263691       8.68356039       3.63536059      -1.62005517       1.59345270       1.92748273 
+Zr       7.44403960       8.47584175       3.80199275      -3.90958039      -1.64004981      -3.14779183 
+Zr       2.17610491       5.89862860       0.66308778      -0.64485095      -2.43566957       4.14009886 
+Zr       7.43720978       5.95536615       1.37927930      -1.88191075      -0.49252873      -2.14758698 
+Zr       1.82586333       0.76643210       0.88449945       1.87202635       1.77382591       0.11629763 
+Zr       6.95709609       0.86821250       1.01331701      -1.00158563       0.41048145       0.17689860 
+Zr       2.19740337       6.22290867       6.68376470      -2.21539872      -1.29705367      -1.97672944 
+Zr       7.00251832       5.91942315       6.37075054       0.09966520      -1.71461769      -2.31915500 
+Zr       1.50664837       1.05159912       6.12576471       3.27114813      -2.26528104      -0.67669529 
+Zr       6.98323268       0.95688193       6.29935893      -2.77162877      -0.37154649       0.64362932 
+Zr       4.99516857       3.61125828       1.14686260      -3.12582163      -1.23010833      -0.30284379 
+Zr       9.63858667       3.34921402       0.83644196       1.64411747       0.09288503       0.39888153 
+Zr       4.68768311       8.43060516       1.12025220       0.27958456       0.90478935       1.05195735 
+Zr       9.59216063       8.78320654       0.78412792      -0.98012921      -0.76120215      -0.36566576 
+Zr       4.13728824       3.71602896       6.22330264       2.46320332      -0.18212047      -2.03992348 
+Zr       9.65170380       3.62825122       6.32068259      -3.14311081      -0.13609621       1.25431407 
+Zr       4.69864618       8.74347393       5.89411199      -1.06536732       0.44415001       0.49621774 
+Zr       9.33737225       8.27311416       6.01030303       4.59054560      -1.57922833       5.67453671 
+Zr       4.84285481       6.05886415       9.27966684      -0.05721840      -5.83049839      -4.73038555 
+Zr       9.75541898       5.98986968       8.95869079      -1.09183707       0.26064974      -2.29785597 
+Zr       4.45149962       0.82946316       8.92151407       1.67781973      -0.10324517      -1.50001642 
+Zr       9.52361891       0.75550802       8.56116109       0.52407621       1.62065625      -0.69897541 
+Zr       4.22128684       5.95239628       3.55721699       2.26246418      -2.95858765      -0.20206240 
+Zr       9.96309421       6.07927240       3.48475092       0.11694977       1.98222190      -2.36864535 
+Zr       4.20573639       1.26784481       3.31991216      -0.32032384      -1.15985572       0.79001407 
+Zr       9.41686349       1.03841242       3.43909492       0.95892910      -1.06199104       0.59188843 
+O       3.84028260       4.47145510      10.02195374      -0.82127491       0.67006643       1.69314355 
+O       8.85784968       5.05908697       0.10420145      -1.16611864       2.20512732      -0.35956304 
+O       3.06060203       9.34493787      10.33594064       2.48383338       2.35165839       3.35875361 
+O       8.16667512      10.02415867       9.90218258       1.46696541       0.14380359       0.92142895 
+O       2.89710034       5.21179754       5.08419380       0.00180318       0.03376947       0.12229744 
+O       7.99822322       4.32390140       5.40990961      -0.07467410      -1.70218916      -0.57280005 
+O       2.99676476       9.98696242       5.24190646       2.28929322      -0.67736404      -0.03466740 
+O       8.85196987       9.48971716       4.66475860      -1.65351797      -0.14567686      -1.68071202 
+O       3.04850070       4.09823060       2.45419430       1.18585086       4.55564946       0.09910876 
+O       8.55609624       5.11649685       2.55971014      -1.01180854      -2.00211625       2.57518434 
+O       3.07310271       9.98146319       2.51376563       0.40264804       0.08824353      -0.93970502 
+O       7.95739311       9.82581737       2.15969818       2.19445287       0.27811409       1.23406795 
+O       3.39591699       4.79149999       7.84405976      -2.92224328       1.87652405      -0.92060307 
+O       8.42524735       4.48932949       7.80084002      -1.16358001       1.18485116       1.44197126 
+O       2.92260280       0.02153107       8.00670410       0.53490703       0.44755197      -1.06849911 
+O       8.11189485       9.31859933       7.20809134      -0.15955992       0.79161744       0.86532120 
+O       6.45166532       4.48412098       0.00381267      -1.32235093       1.60352752      -0.69163603 
+O       0.80963588       4.40209996       9.75846058       0.27638826       4.10863458       1.83295030 
+O       5.76828882       9.54150619      10.02693915      -1.66218752       0.75359454       0.56018463 
+O       0.78315737       9.58682754       9.57323349      -3.37194524       2.37916837       2.41145271 
+O       5.68056943       5.20525945       4.88374246      -1.35520977       0.84038368      -0.43329383 
+O       0.20027300       4.58201259       4.63263579       1.21918287       0.43248547       0.49847133 
+O       5.60330206      10.14302580       4.85776346       0.54132804       0.91165584      -1.90369747 
+O       0.81708252       0.15823915       4.41403040       0.91185100       0.22764393       0.32698797 
+O       6.04060589       4.85696364       2.46559693      -1.18253512      -1.32234894      -0.14883902 
+O       0.44583437       4.88358806       1.84592905       3.17578229       0.03216966       1.17236244 
+O       5.42478631      10.03584550       2.08280460       0.15635324      -0.41241808      -1.02234858 
+O       0.50425772       9.94180705       2.27894522      -0.61920224      -2.92788815      -4.89620351 
+O       5.51820959       4.54090010       7.41010259       3.53229453       1.05930557       1.91711560 
+O       0.71254270       4.79552340       7.26341916       2.39406016       3.03584209       1.15553911 
+O       5.78557155       9.73932491       7.40119440      -1.60770495      -0.68241343       1.42926175 
+O       0.34991118      10.01074341       7.06355749      -1.66620945      -1.16060797       0.66055072 
+O       3.18877673       6.99215533       9.54942256       0.78888566      -1.04885151       0.82447185 
+O       8.43960908       7.59348883       9.69674084       1.96372402      -0.66107959       0.92696354 
+O       3.24707140       2.16341820       9.58966207       0.13381832      -1.63888684      -1.00365678 
+O       8.48388645       2.67218408       9.81637285      -1.90150341      -1.94013056      -0.96109729 
+O       3.73373210       7.66832506       4.19748267      -1.31864553       2.28858538       1.40785740 
+O       8.41932695       6.68976071       4.75248747       0.52433972       2.91115965      -0.74822296 
+O       2.91964481       2.65485073       4.44961815       2.47308937      -2.82255069      -0.33050707 
+O       7.75348958       1.39703697       4.61206680      -0.22805231       2.51755981      -0.89699912 
+O       4.08772831       6.33691562       1.50721888      -2.15907673       0.78794219      -2.24312226 
+O       8.40853831       7.50684621       2.06059639       1.90987751       1.01254390       1.39009605 
+O       3.20494890       2.23092366       1.50312083       1.43910715      -3.61818496       1.22252439 
+O       8.34549089       2.50583506       2.15490765      -1.32857569      -1.40927960       0.64824690 
+O       3.43783731       7.54995880       7.07026190       0.30067272       1.48526757       1.20996555 
+O       8.79583325       6.73486600       7.28109813      -2.20327219       0.02434285      -0.40515510 
+O       2.43628978       2.81230780       6.65371622       0.88038776       0.36179643       2.58717839 
+O       8.21365007       1.92709698       7.40090100       0.26512914       0.66376038       0.17829227 
+O       6.11207887       7.02159964      10.26417909       0.11817143       1.90055344       2.08880779 
+O       1.06063446       7.48422828       0.00557916      -2.24526260      -1.58985967      -1.13291140 
+O       5.86800359       2.07867671      10.22327861      -1.06230001       0.62898422      -0.80246906 
+O       0.64109605       1.99522325      10.09401908       0.55337557      -1.75888436       1.12668345 
+O       6.31152112       7.71998254       5.27245826       0.76028748       0.13544471       0.27863710 
+O       1.04368763       7.82637736       5.20090462      -0.83076058      -2.48872176      -0.49271576 
+O       5.69612297       2.82002239       4.99155143      -3.01005707      -2.56369948       1.23900924 
+O       0.23089411       2.20454914       5.21296798      -1.35335471       0.79213887      -3.74467352 
+O       5.59976160       7.57621995       2.67119084       3.10356144      -0.02011420       0.41155104 
+O       1.33565344       7.16010643       2.33226959       0.39716075      -0.16754537       1.96837716 
+O       5.90111208       2.02790187       2.46107437      -0.76335129       2.76035316       0.07951029 
+O       0.63010934       2.11624984       2.23475836       1.07551970       1.74221560       0.87560935 
+O       5.73298725       6.97960298       7.53608988       0.39425988       1.79438262       3.95200579 
+O       0.82607982       7.62889970       7.71068796      -0.32112757      -2.79899654       0.23160924 
+O       5.60305758       2.18887688       7.39727227      -0.99437132      -1.20517602       1.66142099 
+O       0.35794603       2.34423992       7.81407031       0.96345695      -0.46117385      -0.57207300 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.37984 pbc="T T T"
+Zr       0.43113620       0.58878569       9.81912772      -3.13795028      -0.17301393       2.94936095 
+Zr       5.56434203       0.56119137       9.74817216       0.38136678       2.84043072       3.93749397 
+Zr       0.42947701       6.00460909      10.03857405       0.11037784      -0.32484501      -1.28454879 
+Zr       5.59487234       5.97154556      10.02017440      -1.98589030      -0.51437553       0.10397435 
+Zr       0.39930863       1.05587215       4.26900071      -4.61064012      -1.94684782       4.13345118 
+Zr       5.64679869       0.89922980       4.81734243      -2.16200001       0.00706535      -2.29881761 
+Zr       0.64688241       5.85063421       4.88883337      -2.52473153       0.58226940       0.70967915 
+Zr       5.61546171       5.99281539       4.91880981      -1.72043438      -1.16367312       1.17490271 
+Zr       0.72251151       3.45636573       1.83986255      -1.19343491       1.32436572       3.62316439 
+Zr       5.61674581       3.73248518       2.01097998      -1.83498474      -4.73097526       0.54644560 
+Zr       0.39004104       8.35262641       2.55135752       0.33626469       1.17850676      -4.69655507 
+Zr       5.55782215       8.42148398       2.56652415      -3.74415226       1.80052086      -3.98231026 
+Zr       0.39299422       3.74910501       7.48695765       0.96861447      -1.48559168      -1.29165368 
+Zr       5.50464662       3.26635029       7.47864992      -0.25918083       1.21904613       0.01578618 
+Zr       0.58651345       8.40128496       7.35641707      -2.61562739      -1.06981893       0.64835645 
+Zr       5.80576446       8.48956864       7.48442787       0.14760284      -1.12348237      -3.57775855 
+Zr       2.92297073       0.95242379       2.06277791       4.74084229      -2.19948398       0.05398161 
+Zr       7.71233677       0.78914407       2.06262737       2.38657323       3.45573464       1.68619489 
+Zr       2.96504890       5.87951552       2.20671206       3.66947262       1.10484884      -0.68404722 
+Zr       8.34946026       5.69766060       2.37933015       2.30486039       2.87071095      -3.27975769 
+Zr       2.98925428       0.71659421       7.56592612       0.34433381       0.18697462      -1.93734134 
+Zr       8.55781208       0.99914457       7.39848994      -3.69186159      -1.33371355       0.12655676 
+Zr       3.01248579       6.13829385       7.37465686       0.67561596      -2.55808640       1.41862754 
+Zr       7.79993373       5.65082760       7.50336877       5.96040676       5.17111403       0.42799436 
+Zr       2.90921231       3.24111969       9.88246378       2.82729610       3.15219106      -1.60193692 
+Zr       8.21763622       3.21380192      10.08457744      -0.06436537      -0.33863724      -0.92080860 
+Zr       3.02561112       8.51742063      10.17028770       0.11589957      -1.22897199      -0.07170663 
+Zr       8.03784746       8.35392361      10.07824672       2.61932503       0.29623369      -0.79307857 
+Zr       2.72991303       3.06767959       4.98965674       1.91715819       2.78447729      -0.60382367 
+Zr       7.96964031       3.53085853       4.83215500       3.63060408      -4.42968706       2.44300497 
+Zr       3.00660666       8.51800021       4.88888330       1.24771699       1.47075903      -0.95340041 
+Zr       8.27444203       8.82533431       4.89920418      -1.38925858      -2.43184397       0.92828789 
+O       1.45443768       2.19845308       0.58891203       2.11016134      -1.41150712      -1.18867358 
+O       6.95148291       2.06929616       0.56679963      -3.03798989      -1.22935204       0.06782027 
+O       1.77241521       7.01301625       0.40367708       1.05482373       1.77032944       2.72865689 
+O       7.11201134       6.99320755       0.86460504      -1.86503176      -0.45672376       1.16494570 
+O       0.78691430       2.68842192       5.64417980       4.86669672      -1.89781371      -2.80639867 
+O       6.73789596       2.23628744       5.81742965      -0.50691106       1.25013048       0.88231686 
+O       1.93872642       7.14778241       5.85590419       1.25133679       0.97384251       0.49728449 
+O       7.19535250       7.25864107       6.15367117      -1.35899587       0.22545214      -0.54689883 
+O       1.73114991       1.93754918       3.32673779       0.63125486       3.82450177      -2.96478161 
+O       6.49209252       2.11243020       3.13508265      -1.03248728       0.40120673       0.18409406 
+O       1.41943126       6.76474282       3.19978371       0.63554507       0.12593482       0.64817808 
+O       6.46533174       7.24005632       3.73961801       2.76789605      -1.07631014      -0.66213251 
+O       1.87241886       2.38348168       8.27974905       2.24606120      -2.58568309       0.27734137 
+O       7.19003627       2.12693085       8.54667764      -1.39124601      -0.10701589      -1.17335245 
+O       1.52956686       7.17544559       8.54220640       1.73425131      -0.30292835      -1.51999541 
+O       6.82555832       7.20085824       8.60461978      -1.64880794       0.34088191       1.43345138 
+O       4.21630375       2.20202998       1.02393106      -1.67651310       0.16014436       0.28741809 
+O       9.21655904       1.85135214       1.20268470       2.98366936       3.46408043      -1.43208116 
+O       4.28263783       7.26655844       0.84804654       2.04297320       0.10978317       1.88047737 
+O       9.52254394       7.07752538       1.25754943       0.23130808      -0.01108614      -0.99006884 
+O       4.10839533       2.20062147       6.38119549      -0.92641804      -1.63826732       0.06640711 
+O       9.08167686       2.50817539       6.56359248      -2.61021379       1.48038734      -0.76714500 
+O       4.60762935       7.34263814       6.07968470      -1.15646181      -0.87346125       0.83903438 
+O       9.59621132       7.33564438       6.07988369       0.39787606       0.60023823      -0.82385726 
+O       3.97914960       2.06403716       3.83858093       0.08405007       0.14117214       0.42600973 
+O       8.78462191       1.83419466       3.75528651       0.30958931       2.91940010       1.44464034 
+O       3.90480553       7.35461554       3.42277640       1.14390276       0.91497044       0.71523129 
+O       9.38868476       7.24447369       3.67413886      -3.57518684      -0.28862132       1.66017790 
+O       4.49080893       2.01157657       8.84445300      -0.94205529      -1.53427613       0.77829514 
+O       9.76238998       2.13939341       8.75309836      -0.84653752      -1.25608729       2.56703524 
+O       4.06449043       7.13794295       8.82725848       1.69665430       0.11119161      -0.92954214 
+O       9.34135983       7.08591872       8.97630637      -1.79417420       1.01039361       0.19468464 
+O       2.06149784       4.73765489       0.90001203      -3.97065593      -3.26456113      -1.14314231 
+O       6.97598444       4.58819184       0.90800593       1.43246461       2.04687891       0.00110869 
+O       1.60983087       9.76740878       0.88080998       0.83643881       0.18561042       1.84901016 
+O       6.56733633       9.80717029       1.06060151      -1.51793446      -3.72112571      -2.69513883 
+O       1.67771475       4.83095455       6.24874125       0.89501199      -1.03272576      -0.21271044 
+O       6.62863817       4.76109716       6.37780512      -1.85248380      -2.20073509      -3.64903446 
+O       1.58595411       9.68131511       6.32534853       2.81732616       2.53155033      -0.94514274 
+O       6.96224226       9.81050758       6.18589879      -0.58994514      -0.13478183       0.31256345 
+O       2.40258125       4.34218302       3.35195428      -2.46447711      -0.97498907       1.09580693 
+O       7.24699748       4.60810210       3.46280497      -2.00935567       0.77660593       0.91119498 
+O       1.76012459       9.59767934       3.60373299       0.28192641      -0.18470512       0.21625460 
+O       6.80855636       9.65427725       3.54946771       1.92261802       0.31230847       2.32820035 
+O       1.86008176       4.69976972       8.61809771      -1.54160790       0.73458325       1.73532648 
+O       6.92131818       4.66967673       8.84979664      -3.15050156      -1.97994372       2.48179021 
+O       1.76044620       9.74658562       8.83020062       2.00480077       0.32500028      -1.09115091 
+O       6.89006073       9.72860494       8.71456633       0.25715757      -0.45669692       1.05945317 
+O       4.29645556       4.76060078       0.61409806       1.89556680      -0.48588224      -0.07538401 
+O       9.49013036       4.64628487       0.89476417       0.23059847      -1.13273056       0.82706483 
+O       4.23116245       9.77443391       0.93090964      -0.96324575       0.11613237      -2.25081878 
+O       9.20430309       9.66184883       0.67181554      -0.05562888      -0.51128300      -1.31015436 
+O       4.31735707       4.56902585       5.66428842      -1.15924692       0.20121242       0.83124873 
+O       9.23361684       4.82639086       6.23621030      -0.09421465       0.38734243      -2.67642508 
+O       4.22809255       9.69720265       5.89304472       0.32584830       1.67382452       1.13499051 
+O       9.38541397       0.07433671       5.68291609      -0.05783070      -1.17563318       1.11313345 
+O       4.70592644       4.91828836       3.17849659       0.76587183       2.24053664       0.84892665 
+O       9.90304862       4.46560620       3.67390233      -1.96145321       0.09611849      -1.96185341 
+O       4.44522459      10.03990579       3.29332439      -0.59206146      -1.73694817       0.13063613 
+O       9.43377426      10.01525158       3.02900966       0.13088190      -3.19098856       1.31322454 
+O       4.16948995       4.52347855       8.58603130       2.17612756      -0.05524045      -2.01142189 
+O       9.33568441       4.60709623       8.67614950       0.02870699       0.02672959       1.47524082 
+O       4.25890632       9.54731534       8.55847277       0.16992139       0.87826737       0.49853039 
+O       9.35887362       9.46558788       8.42539746       0.54053634       2.15916015      -0.02961868 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.45668 pbc="T T T"
+Zr       3.32639635       5.50979946       7.62567704      -2.86874545       2.88266829       3.11431352 
+Zr       8.23311801       5.81980547       7.89905712      -1.61150000      -0.31608573      -0.71893172 
+Zr       3.33520679       0.68896912       7.47281752       0.08046349      -3.04196562       2.13401046 
+Zr       8.19567992       0.68695855       7.77990199       0.11492912      -3.08491016      -1.20597409 
+Zr       3.19474976       5.69168877       2.55625432       0.50164342       1.42622087      -1.12106893 
+Zr       7.95102495       5.61598129       2.85331188      -1.26347797       2.47691195      -0.15287379 
+Zr       3.06169987       0.50340620       2.51113397      -2.58541527      -0.82121165       2.06435474 
+Zr       8.45583000       0.78935345       2.73207997      -2.84236171      -1.99753282       0.33076784 
+Zr       3.20924591       8.28975649       0.03076272      -1.03943709       1.02061511      -3.31041015 
+Zr       8.47029208       7.90405500       0.04744699      -0.63531931       1.74162927       1.83214468 
+Zr       3.37592879       3.00072464       0.06801604      -0.48891129      -0.72674220      -2.54957360 
+Zr       8.33577057       3.03823605      10.26987112      -1.60292976      -1.12780714      -1.08277295 
+Zr       3.13631409       8.01325519       5.12096650      -0.03474506       1.13027189       1.97005000 
+Zr       8.39088291       8.24085672       5.25801375      -0.27314013      -0.04983822      -1.43567058 
+Zr       3.35682964       3.23156228       5.09259728      -1.63247876      -2.75492863       2.58791432 
+Zr       8.26354536       3.11048113       5.33295901      -2.27285279      -2.25315979      -2.86064860 
+Zr       5.60267962       5.94039011       0.25708134      -0.06124973      -1.67618442      -3.21705832 
+Zr       0.56492772       5.28891953      10.23790334       1.17605570       0.43953164       0.24104551 
+Zr       5.85618527       0.40321779      10.30898838      -0.53296051       1.08065172      -0.45806318 
+Zr       0.62469438       0.51375414      10.16551732       3.87672721      -0.18295974      -1.13854874 
+Zr       5.83750844       5.73463932       5.35092319      -0.25412601       2.58911650       0.01907725 
+Zr       0.45077733       5.37568803       5.14464362       5.40351702      -0.36224713       2.86055926 
+Zr       5.71804897       0.49059393       5.05370208       0.93907509       1.55166011       2.64302143 
+Zr       0.83476406       0.61530063       5.04220785      -1.43848573      -2.15338004      -1.90009234 
+Zr       5.80099982       8.28609595       8.00320436      -1.06048404       0.51255020      -3.09082451 
+Zr       0.60387181       8.11399405       7.82275509       3.08131008       1.37563397       0.06202929 
+Zr       5.70143012       3.09485629       7.86913581       1.34349808       0.34164440       0.30499502 
+Zr       0.62325580       2.88267153       7.67026154       0.63067430       1.47267399       0.37735591 
+Zr       5.74474773       8.57764825       2.65485994       0.14389128      -1.78651321       0.80057024 
+Zr       0.66128195       7.77924306       2.49247409       1.14686186       1.26724134       2.66393824 
+Zr       5.60738672       3.27330982       2.72242143       2.90920400      -2.01818005      -1.16869522 
+Zr       0.51507660       3.02924661       2.68297833      -0.98579276       0.55242072      -0.20504299 
+O       4.38527203       7.07843694       9.09457461       1.77568999      -2.47901949       0.13544079 
+O       9.56980900       6.66210173       9.27644467       0.53262970      -0.40486907       0.22100230 
+O       4.53009907       1.74619373       8.72253554      -1.34313169       0.21159315       2.45435030 
+O       9.35575987       1.55926179       9.12598120       2.17281494       1.01365380       0.58415750 
+O       4.74442117       7.03117151       3.91156521      -1.98771439      -0.60016321      -0.21862313 
+O       9.85363390       6.52721685       3.99767194      -3.88082312       5.19392611      -2.28741385 
+O       4.49938369       1.95415515       3.92248384      -0.90421312       0.69718579      -1.75865934 
+O       9.66079664       1.81735685       4.00833105      -2.14935114       1.60740907       0.09997860 
+O       4.35575973       7.09244795       1.28245249      -2.43547715      -1.43098506       2.02348428 
+O       9.20471598       6.30710930       1.58753163      -0.20939160       0.66600398      -2.66004181 
+O       5.13643221       2.25321183       0.95538755      -0.65541632      -1.95841812       0.25669837 
+O       9.78638702       1.27397766       1.21375052      -0.99332063       1.60485738       3.02009241 
+O       4.47945023       6.93539924       6.57317459       0.42718734      -0.83635725      -1.27310733 
+O       9.82145070       6.72513057       6.74056726      -2.65780613      -1.11631218      -1.08644760 
+O       4.83859555       2.02488284       6.34996960      -1.86415613       0.31797090      -0.73158503 
+O       9.75095487       1.64285742       6.51460941      -0.46579445      -0.21165655      -0.37002384 
+O       7.27871177       7.31094797       9.01661716      -1.00028608      -4.76240641      -0.25971618 
+O       1.93528613       7.11768242       9.31336291      -1.65653392      -1.32200632       0.21954697 
+O       7.06662860       1.71748010       9.06381859      -2.98436888       2.65496543       1.47693011 
+O       1.71271051       1.75055790       8.70368137       1.18725332       0.16694878       1.41559907 
+O       7.02031775       7.07624252       4.11053155       1.69418080      -2.11104150      -0.59375560 
+O       2.17178669       6.76730851       3.94798165      -0.02439505      -1.57267697      -1.08644505 
+O       6.98574273       1.92047338       3.79108456      -0.21972192      -1.09366902       0.21873587 
+O       1.82189517       1.60189197       3.63815654       0.81566971       1.59993426      -0.39611304 
+O       6.64441377       7.47842187       1.19127999       1.76026426      -0.16120884      -0.55131337 
+O       1.47009177       6.26368558       1.45396442       2.56600794      -0.80714213       0.19329885 
+O       7.57424078       2.87104420       1.62934507      -1.06834564      -0.66872536       2.10950004 
+O       2.43591661       1.34184555       0.81421828       0.61201905      -0.16738823      -0.34225593 
+O       7.07194987       7.40804894       6.63635662       0.35000539      -3.39007395      -1.34514064 
+O       1.93087168       7.00224754       6.52149262       1.52127643      -2.13468796       0.66085710 
+O       7.33427645       1.87728431       6.54537366      -0.99837425       2.17355985       0.17355653 
+O       2.07971294       1.47781566       6.26007765       1.72994216       3.56342962      -0.70094547 
+O       4.68089554       9.40323910       9.07619847      -1.69823355       2.13463853       3.58433969 
+O       9.68160873       9.31827970       9.31064135      -0.76465983      -3.06173974      -0.70421476 
+O       4.56222620       4.35918034       9.09962363      -0.95717672       0.36413821      -1.34191879 
+O       9.48936612       3.90149456       8.93615712       1.17436163       3.83139095      -3.20046996 
+O       4.34073861       9.53857252       4.23768005       0.22115523       0.04019513      -3.08380278 
+O       9.37829111       9.46288254       3.95248144       1.87228910      -0.15715952       0.72125180 
+O       4.20407469       4.51590934       3.87678331       0.93571344       0.58627257      -0.24398706 
+O       9.10632036       4.34777897       3.50075245       3.85238996      -3.00929884       1.91008389 
+O       4.33240491       9.60121777       1.55705672       4.77524983      -0.87388587      -2.31568452 
+O       9.58160143       8.69613892       1.49563139      -1.70803067       3.36910442      -1.31759272 
+O       4.23251258       4.38055831       1.05769103      -0.24963271       3.58003757       3.02951289 
+O       9.80639973       3.87794164       0.95842347       0.15701113       0.26669071       0.96847606 
+O       4.35986104       9.44636180       6.53078014      -1.48661906      -0.12406916      -0.22928370 
+O       8.97544557       9.08200385       6.82275897       2.17452919       0.52876511       1.16187354 
+O       4.51373223       4.46217799       6.60770977       1.13407844      -1.81289892      -3.11471873 
+O       9.46998752       4.28011362       6.21932230       0.24568726      -0.30634365       2.90883450 
+O       7.11560642       9.45413614       9.17096329       1.02385850       0.93078592       1.36035235 
+O       2.17338723       9.42081600       8.75928997      -0.28580646       0.98273714       0.14484488 
+O       7.05483875       4.61263197       9.42517536       1.06585328       0.07956238       0.13297523 
+O       1.90244908       4.45837263       9.00165877       0.98780167      -0.71895030       0.45205579 
+O       7.14939843       9.54985971       4.01034762      -2.38340338      -0.37368117      -0.05604256 
+O       1.66598274       9.30461034       3.56915912       1.25733166      -0.32394681       1.95663281 
+O       6.81616064       4.22986253       4.26096788      -1.87901546       1.38199157       0.04035818 
+O       1.53529300       3.89844452       4.28721996       0.11434664       1.46856278      -1.69137103 
+O       6.90786780       9.90140498       1.50858329       0.39220441       1.52170421      -0.97390595 
+O       1.97951617       9.22623528       1.38001203      -1.91328169      -1.59023337      -2.44648628 
+O       6.22163155       5.12686886       1.97463103       0.00470239      -0.14455172       0.24295674 
+O       1.95910701       3.52367708       1.50881509       2.43350246       1.96372598      -0.51385468 
+O       6.60753545       9.86430357       6.65380949       0.25524463      -0.78720752      -0.02308309 
+O       1.54373306       9.33603368       6.10696211       0.39785416      -2.60491759       1.91794411 
+O       7.05141988       4.65092852       6.58272134       0.55228302      -0.26898454       1.44848839 
+O       1.99379395       4.04585570       6.49691144       0.78865480       1.37713965       1.28389592 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.72522 pbc="T T T"
+Zr       1.77883019       3.13952326       9.07866213      -1.71668028      -2.51777476      -2.15768253 
+Zr       6.72377028       3.58048593       9.07018358       3.53992762      -5.23568363      -2.61117672 
+Zr       1.67975340       8.17352550       9.04683535       2.56115326       1.55437896       0.43160046 
+Zr       7.02106420       8.43207190       8.94032242      -2.45267664      -0.85132842       2.80860188 
+Zr       1.78916585       3.20841148       3.62831607      -0.33593250      -0.64447220       0.80492504 
+Zr       6.84414583       2.76900573       3.64224638       3.30591034       3.69498917       1.73089689 
+Zr       2.04854197       8.13950483       4.01061772       1.35154333      -1.05542954      -1.65108008 
+Zr       6.61051878       8.07623551       3.49763100       1.58493810       0.17367407       1.49130142 
+Zr       1.65846664       5.60600193       1.18196120       1.04602484      -0.21177756       1.10425457 
+Zr       6.80137112       5.72198261       1.16378517      -1.62909463       1.19370950       1.59122075 
+Zr       1.76879946       0.51826624       1.12415447       0.98242206       2.72741242      -0.47998622 
+Zr       6.74996201       0.61674090       1.34837219       2.21431538      -3.01445650      -5.31437827 
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+Zr       1.81424078       0.30940855       6.20544765      -6.78124138       6.16382327       6.12331882 
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+Zr       9.45106039       8.17323077       0.96139720      -2.37130182       3.15573178       3.25036619 
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+Zr       9.29560164       5.65017219       9.01888532       0.80346405      -1.12979769       0.23676619 
+Zr       4.41883181       0.69272822       8.82145151      -1.01722749       0.15283783       1.54193672 
+Zr       9.33657659       0.69852900       9.05904293      -0.11859805       1.86425795       1.31188250 
+Zr       4.55142566       5.35612365       3.82065199      -2.44997676       1.96445203      -0.90139126 
+Zr       9.25415675       5.94999836       3.71926503      -0.64063700      -2.74470935      -1.14822056 
+Zr       4.41099262       0.54818317       3.94786287       1.83946517      -2.01311891      -1.08176149 
+Zr       9.69115586       0.41442736       3.70897074      -3.67530118       1.83619515      -2.62373750 
+O       2.96786979       4.27130874      10.28525660      -0.12472183       2.62696056       0.52637008 
+O       8.03633369       4.56114956       0.12542515      -0.05245995      -1.69317263      -2.85925000 
+O       2.93143628       9.22013232       0.07523858      -0.45403692       1.82956346       1.35953607 
+O       7.98945233       9.60478700       0.16210653       2.56986222      -2.77139841      -0.99526644 
+O       2.91003266       4.16649735       5.24775065      -0.85768532       1.83190583      -1.34989431 
+O       7.74782180       4.89534736       4.70336412      -0.69253304       0.04597763       0.90034661 
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+O       8.66417164       0.01750850       5.46930102      -0.40368792      -2.37888441       1.15009653 
+O       2.86776052       4.45312263       2.58583586       2.45367029       1.62293959      -0.82990742 
+O       8.31253337       4.51107121       2.51596064      -1.89602748      -0.90576518      -0.32808234 
+O       3.03716365       9.84802855       2.80839769       0.23906315      -2.33977248       0.70802791 
+O       8.31455312       9.31550113       2.81846624      -0.86942246       0.05888824       0.53970436 
+O       3.04216311       3.89063641       7.56691803      -0.11250450       2.85336234       2.83289738 
+O       8.02360819       4.26375021       7.51613465      -1.28171699       0.54054131       1.85545162 
+O       3.34265441       9.27623139       8.12644379      -0.57072837       0.47400484      -0.47664776 
+O       8.36704862       9.45452646       7.85944968      -1.76892879      -1.86915835      -0.28545762 
+O       5.41708240       4.61285721      10.06525514       0.28953804       0.33681859       0.14597591 
+O       0.31048877       4.23289301      10.18552046       1.02924273       2.67844204      -1.19730516 
+O       5.70686896       9.58179616       9.91594120      -1.18553789       1.28412317      -0.86677383 
+O       0.35909849       9.46917068      10.29286022       0.58368815       0.01435603      -4.28254142 
+O       5.19669969       3.76003999       4.57080141       0.66731669       1.45728854      -0.06578322 
+O       0.16808074       4.34503465       5.17147331       0.41130022       0.84059389      -1.95258718 
+O       5.97933816       9.44061067       4.92618638      -1.56943944       0.01627709      -0.39308138 
+O       0.58475678       9.39897839       4.67448466       2.54529323      -2.29040610       2.90551972 
+O       5.58964096       4.23555472       2.18213149       0.29946179      -0.65199914       0.85724927 
+O       0.42430849       4.36009573       2.34522333       1.11402272       0.53832752       1.27701117 
+O       5.55894207       9.04056690       2.19741610       0.07864929       3.29400420      -0.55703552 
+O       0.66910297       9.41423716       2.06222670      -1.78558159      -1.42288461       3.90030952 
+O       5.35246511       4.68915246       7.25562302       1.38615071      -1.47245777      -0.94009813 
+O       0.33463254       4.12770281       7.63425511       1.19893453       2.74752752       1.99837470 
+O       5.57101031       9.76974202       7.36271158       1.10661969       0.03358461       1.38886850 
+O       0.79034212       9.34206284       7.58948847      -0.39174433      -0.17789910      -2.10682489 
+O       2.70048551       6.79073163       0.02016977       1.48801149      -0.39049337      -0.67656382 
+O       8.04709670       6.82298496      10.33698673       0.91377412       2.87934798      -3.71903438 
+O       2.83977286       1.72468169      10.07056089       2.22053364      -0.49846273      -1.86871975 
+O       8.01961226       2.01510505      10.30408880      -1.08219260      -0.15357341      -1.89641445 
+O       2.92564067       7.00429435       5.43459466      -1.26627225       0.23084753      -1.71278600 
+O       7.81522125       7.38565871       5.03398235       2.17185579      -0.14457023       0.86254066 
+O       3.16437329       1.81885651       4.71281825      -0.35643284       0.67462960       0.92458668 
+O       8.12403960       2.23422708       5.15288046       0.21174060       1.04343325      -1.98495850 
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+O       2.87716630       1.99437580       2.04852745       1.65266740       1.72276024       1.07590393 
+O       8.18232994       1.64388045       2.23659954       0.12670035       1.44443253       2.58660663 
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+O       8.41761303       6.57180376       7.40944785       0.56772001       2.30847448       0.40610325 
+O       2.91970113       1.61758686       7.47096078       2.58245661      -1.16193990      -1.36565864 
+O       8.24624983       1.89606122       7.77774741      -0.72864440      -1.67047251      -0.29580766 
+O       5.35561675       7.06466094       0.07522457       0.61030889      -0.92669617      -0.28532744 
+O       0.40271781       6.98483566      10.26080850      -1.45335787      -2.19217209       1.50960411 
+O       5.54248634       1.88350693       0.20324254      -0.82876116       0.64109086      -1.32057568 
+O       0.35086289       1.88149220       0.02518518       1.15570810      -1.02755440       2.00770514 
+O       5.46819467       6.77694384       5.14504499      -0.64795955      -0.86624350      -0.63702983 
+O       0.12910505       6.81671283       5.35726262       2.00176109      -0.75487200      -1.41527490 
+O       5.86385161       1.79386474       5.10711324      -2.02773070      -2.59820824       2.08932506 
+O       0.88671898       1.88347885       5.30217399      -1.16162935      -1.02067630       0.21596608 
+O       5.56581628       6.67183452       2.55023329      -0.30221124      -1.14680473       0.98425741 
+O       0.84975037       6.96124553       2.97081114      -3.91582162      -1.71839078      -1.42176855 
+O       5.77154269       1.48255107       2.67734381      -3.31332950       1.26684442       1.93491716 
+O       0.62989920       1.91111313       2.74119867      -1.49631656      -0.97250396      -1.10404006 
+O       6.00005411       7.11576178       7.81462380      -1.16007268       0.47994258      -0.15381327 
+O       0.60819212       6.86303448       7.97987987      -0.80421347      -2.56261914      -2.30940991 
+O       5.67895831       2.16131044       7.75585723      -1.18474277      -0.60061104       0.59946916 
+O       0.55946166       1.64971104       8.04017479      -0.37097775       0.60222841      -2.38370327 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.54572 pbc="T T T"
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+Zr       2.18122613       9.26900361       8.57477003       1.88400934      -0.76483279      -2.11702480 
+Zr       7.58213843       9.24825731       8.49259540      -3.15890962      -1.73803261      -0.57436693 
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+Zr       7.38779365       4.17201676       3.59118199      -4.33987572      -2.35445252      -2.66591636 
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+Zr       7.62602698       9.19504636       3.69191769      -3.96153147      -1.71677286       0.85454723 
+Zr       2.20666600       6.48082023       0.86548792       2.32553513       0.61945610      -4.78357960 
+Zr       7.42337828       6.65524331       0.77085906      -3.72181403      -0.88176578       0.00243226 
+Zr       2.47158051       1.73541872       0.67309272      -4.08517326       0.28183739      -1.55964927 
+Zr       7.26961063       1.32707236       0.86899110      -1.16413376      -0.04043479       2.06211980 
+Zr       2.35683982       6.59764956       5.83842260       1.88494434       1.33681346      -1.13433247 
+Zr       7.79247509       6.25855828       5.98800795      -2.54978626       3.88410989       0.55739348 
+Zr       2.38310095       1.65953807       5.86671877      -2.94732285      -6.02158094       1.79185400 
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+Zr       4.80552312       4.10802702       6.14921427       1.32157439       2.60415566      -1.65419369 
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+Zr       4.62639045       1.36793715       3.15044469       6.56328799       4.93871604       5.36307336 
+Zr       9.84022534       1.38140181       3.22857784      -0.55369085       0.56309125      -0.28819990 
+O       3.73478460       5.49556614      10.30631449      -0.09571452       0.55141984      -1.21589870 
+O       8.67606837       5.34777841       9.99806106       1.29073297      -1.07624203      -0.80257030 
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+O       8.92538313       0.16504241       9.72714825      -0.72538648      -1.53453862       2.82841959 
+O       3.57368376       5.19129609       4.43329962       1.58018680      -1.59432309       3.68598573 
+O       8.88683482       5.11325883       4.46030208      -0.18354081       1.44163807       0.64521959 
+O       3.44917577       0.07201400       4.66897334       0.23521768       0.56420556      -0.87110226 
+O       8.70849382       0.18596397       4.94001266      -0.06160457      -0.43042616      -0.16925099 
+O       3.21844467       5.52151073       2.14947978      -0.73918851      -0.25028094       2.52846344 
+O       8.12999779       5.26207719       2.02098221       2.00628252      -0.80141659      -0.51253499 
+O       3.55401314       0.55610651       2.00318536      -3.80520413      -4.16961416      -3.93857215 
+O       8.59044441       0.02879128       2.18079720       1.72504468       0.54036234      -1.56799482 
+O       3.90794459       5.26005439       7.49288963      -1.52278718       0.81247369       0.41230867 
+O       8.95823070       5.17554636       7.45173788      -0.56730507       1.01577523      -0.43254980 
+O       3.55287350       0.39212448       7.01429730       0.80787626      -0.36432428       1.82533192 
+O       8.68602415       0.22785151       7.34170226       1.23874322       1.14991128      -1.45068113 
+O       6.21018649       5.42512483       9.88388891       0.47087703      -2.21319620      -0.90181118 
+O       1.30478756       5.55662605       9.32231627       0.72885635      -0.87027404      -0.19106855 
+O       6.15276451       0.28303735       9.90532618       0.89829168      -1.12364841      -2.06424385 
+O       1.23621116       0.68696883       9.25648586      -0.15281457      -0.47294802       0.22997105 
+O       6.42757456       5.77841186       4.54990749       0.09928052       0.24040907       0.51899769 
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+O       5.96979782       0.70182763       4.64582905      -0.20188969      -0.52443142       0.10332546 
+O       0.96037061       0.33670382       4.22014211       0.57684611      -0.63045008      -0.54199879 
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+O       0.67241786       5.46492948       1.53584686      -1.60634519      -0.48584957       1.01782066 
+O       5.96611299       0.10734730       2.06334770       0.16617488      -1.38540870       0.07320305 
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+O       6.27486025       0.06158942       7.15923571      -0.63664820       1.99610231       0.52106824 
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+O       8.36801356       7.93877707       9.97761503       2.91897979      -0.47039746      -0.19866393 
+O       3.40860749       2.89127039       9.48488540       1.77750029      -0.33819694       1.26766783 
+O       8.63887125       2.54284134       9.59660284      -1.72465274       2.77445176       0.25894050 
+O       3.67346549       7.86156109       4.38592852      -1.03925420      -0.35343188       1.07017955 
+O       8.67255465       7.65567815       4.69040348       1.41289579       0.09166114      -1.05329805 
+O       3.11712468       2.39655728       4.39509314       3.04086137       2.50696941      -3.73843406 
+O       8.10344031       2.19166438       4.14309926       1.13847787       2.46860780       1.07572645 
+O       3.75647632       8.18211669       1.92968816      -6.13428269      -1.51643219       1.96407426 
+O       8.53647472       7.70604553       2.20084785       0.63457109       1.61132191      -1.50115759 
+O       3.48640963       3.04472102       1.95647407      -0.42042767      -0.89542335      -0.59110082 
+O       8.62335761       2.48755094       1.85775165       0.76056854       2.01598591      -1.46191134 
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+O       1.18815346       3.01816744      10.05236427      -2.38410498       1.15373292       0.58733644 
+O       6.17057529       8.25341072       4.65176835      -0.03503975       0.51591085      -0.50721830 
+O       1.32420304       8.00689808       4.78832260      -2.22612179       0.68118809      -0.44692079 
+O       6.00030619       3.30953088       5.02957652       1.81488130      -2.03450129      -1.16446962 
+O       0.85845936       2.80241441       4.74329811       0.48354686      -2.34001578      -2.28481814 
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+O       1.02931486       8.01156158       2.23389221       0.02042255      -0.22987738      -1.84619661 
+O       6.00888856       2.56252803       2.11271161       1.10957261      -0.22399375       1.15953687 
+O       0.88542204       2.72103061       2.20424022       0.12294253       1.18212868       0.10930224 
+O       6.45544519       7.86488292       7.18530026      -0.25975959      -1.86651013       0.01710487 
+O       1.30336326       7.47171140       7.28346163      -1.24506397       1.08367161       1.14176435 
+O       6.21295100       2.89813005       7.60582844      -2.54572906      -2.16535611       0.67071895 
+O       0.89668838       2.73719378       7.42323501       0.95092389      -0.16481209      -1.25012432 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.61228 pbc="T T T"
+Zr       3.67957294       6.72245359       7.49579760      -0.74283862      -3.71311797      -0.77971711 
+Zr       8.77879468       6.41149256       7.57854275      -1.78318848       1.95035813      -0.62510315 
+Zr       3.43619973       1.16314738       7.38414829       0.05193802       0.13197931      -0.43394675 
+Zr       8.67305926       1.50585025       7.21552693      -0.48587972      -3.06915305       1.29684545 
+Zr       3.71360024       6.00294657       2.03598785      -0.35641432       3.16378554       2.55341794 
+Zr       8.70313197       6.10398177       2.51295550       1.08187719       2.38018635      -1.78817949 
+Zr       3.70886755       1.23056066       2.32974875       0.73092775      -0.13441994       0.63029759 
+Zr       8.60272146       1.41000136       2.28014407       1.06655146       1.20976462       0.08781536 
+Zr       3.73404057       8.81860737      10.14996608      -3.85171111      -2.60105941      -0.89634576 
+Zr       8.62792917       8.93782537      10.29227977      -1.11359753       0.77478251      -1.82811544 
+Zr       3.66059371       3.66118501      10.12460194      -0.16466420       0.77460591      -0.94489622 
+Zr       8.56807390       3.77356196      10.07537149       0.86468723      -0.63140649      -1.47178054 
+Zr       3.73753460       8.74626001       4.75945055      -1.87617111       1.53814409       0.22969230 
+Zr       8.54181743       8.81693640       4.70123047       2.05380903       2.24975248       3.89436650 
+Zr       3.61163177       4.04056436       4.80791942       0.00865718      -1.83766462      -0.14357590 
+Zr       8.74969790       3.99852169       5.00530300       0.42850566      -2.02035525       0.27767018 
+Zr       6.32713449       6.18610880      10.07083996      -1.84609740       3.77893762      -1.59681565 
+Zr       0.99547917       6.16605509      10.20978835       0.12827058       0.53698613      -0.36140736 
+Zr       5.93646929       1.13833935       9.86556893       2.86372619       2.18826745       1.15206598 
+Zr       1.01227516       1.22175242       9.84129318      -1.44074623      -1.54078576       0.05971534 
+Zr       6.21453390       6.25572815       4.86921198      -0.21680142       1.83009267       0.33681024 
+Zr       1.22353057       6.44872473       4.95995859      -0.26742523       1.38141578       0.84499863 
+Zr       6.10466644       1.32382023       4.86738850      -0.46383553       0.48194458       1.12517512 
+Zr       1.27324196       1.30175169       4.84391040       0.13483283      -1.46968550      -0.15916759 
+Zr       6.01862410       9.01326754       7.48356568       4.38477719      -0.07448544      -0.72500377 
+Zr       0.86447880       8.79915686       7.52301045       1.32176225       2.63298559      -0.80863523 
+Zr       5.94216973       3.93387334       7.52523819       1.89336521      -1.01955608       0.90188584 
+Zr       1.26002128       3.63932595       7.44959036       0.10056143       2.86133817       0.72412300 
+Zr       6.08400498       8.94130648       2.33482296       0.50614481      -0.89138598       1.01464201 
+Zr       0.98230363       9.04286650       2.25215208       1.07246473      -0.45557773       1.93904297 
+Zr       6.32767461       3.79620001       2.32630401      -0.90526336      -0.95909940      -1.01626310 
+Zr       1.32975505       3.60622121       2.18893185      -1.71795755       2.12931877       1.49045724 
+O       5.16078997       7.39536379       8.55411216       0.70877376       1.71244449      -0.19628329 
+O      10.05758998       7.47537787       8.65738453       1.34160171       0.74341295       0.71597583 
+O       4.70821388       2.39803580       8.70098474       1.12789309       0.94652725      -2.90996924 
+O      10.04492076       2.64866210       8.48901188      -1.08978827      -0.41001139       0.50441759 
+O       4.61553611       7.65074721       3.14663619       0.96282803       0.62554731       0.34862300 
+O       9.61724404       7.86931145       3.21033816       2.51182127       0.00167763      -0.90613341 
+O       4.92664398       2.74647287       3.25482728      -1.17263126      -1.91138352       1.31139366 
+O       9.78038373       3.13703441       3.02153193      -1.14343954      -3.21642443       2.61901287 
+O       4.57894807       7.11326639       0.52645936       0.78771276       0.77546068       0.07222377 
+O       9.62749645       7.51849489       0.64551962       2.01313050      -1.09874970       1.99463357 
+O       4.76650100       2.31631118       0.71578935       0.45542334      -1.38784848       0.45710543 
+O       9.59355360       2.54178058       0.69901734       3.78516840      -2.63755868       0.58247013 
+O       5.25840547       7.85162160       5.84965287       0.10774881      -2.86136574      -0.35992741 
+O       0.21676831       7.95393870       5.91018379      -0.58089231      -3.42720585      -2.79646340 
+O       4.41515394       2.16927725       5.76919306       2.79944615       1.95126455      -0.39993011 
+O       9.88175094       2.57192536       5.98576216       1.23284967       0.66914728      -1.36122290 
+O       7.70627835       7.83302903       8.90869537      -2.18935107      -0.89889062       2.01428458 
+O       2.42887591       7.55750908       8.66081078      -0.28186315       0.20849367       2.78974885 
+O       7.32215273       2.75114506       9.06343819      -2.17203984      -1.55527320      -1.27613217 
+O       2.37889799       2.28542788       8.81542586      -0.40670165       2.88286721       0.61542737 
+O       7.45195041       7.43747051       3.75759214      -3.12014898      -1.56487875       2.61222018 
+O       2.15035419       7.98240911       3.77848398      -1.40309809      -1.04048796      -0.08372836 
+O       7.51110172       2.41882676       4.00096166       0.88083457      -0.38293480      -1.90685631 
+O       2.64026756       2.55728612       3.67271098      -1.85425642       0.73590999       1.64971384 
+O       7.16148740       7.61526312       1.52609231       0.89242266      -2.62099337      -3.13527578 
+O       2.19647346       6.94962837       1.49007793      -3.50017614       5.18789974      -1.69394354 
+O       7.13846554       2.47595465       1.18978098       0.79760936      -0.70032777       0.68079791 
+O       2.49850493       2.38686059       1.32580555      -1.72265561      -0.44847515      -4.47389130 
+O       7.88760854       8.01379914       6.60177844      -0.91935811      -2.62561668      -1.18593503 
+O       2.53594013       7.63076831       6.17808428       1.20171829       0.76095839      -0.33231438 
+O       7.28187307       2.83894732       6.34993324      -0.26455996      -1.39747722       0.89493478 
+O       2.26988741       2.49237562       6.21076650      -1.16950792       1.38019866       1.27087311 
+O       4.70806034       9.98318941       8.98920723       2.15087600       0.93801414      -1.48982582 
+O       9.87796508       0.18689843       8.61675814       1.03529572      -0.78282360       2.00548712 
+O       5.00975871       5.07374945       9.05652893      -1.53557463      -2.11395557      -0.40455790 
+O       9.61118384       5.21279439       9.29095862       1.67455361       0.75316377      -0.52250370 
+O       4.74556968       0.11300287       3.77207775       2.04650493      -0.00873595      -0.48157436 
+O      10.01061252       0.35179262       3.63867001      -0.62888326      -0.77147782      -0.50133463 
+O       5.04689494       5.22269205       3.62396892      -1.27944150      -0.86814500       0.95332835 
+O       9.87189380       5.28824020       4.02775178       0.25802584       1.59188231       0.44673205 
+O       4.73103337       9.81984076       1.09609966       0.15428018       1.99749593       1.31765897 
+O       9.82693519       0.21899029       1.01563835       0.71051453      -1.54664955       0.67416172 
+O       4.98755934       4.81195556       1.13116158       1.30952099      -2.43092825      -1.69243323 
+O      10.00974229       4.99437610       1.55529166       0.44329779       1.87902114      -2.49956137 
+O       4.59316511      10.00861369       6.50194328       1.23596974      -0.54570322      -0.62797488 
+O       9.50806564       9.78760457       6.32800116       0.37316008       4.93989373       0.67322777 
+O       4.76974738       5.00481342       6.31989576       0.40296840       0.41778270      -0.20853397 
+O      10.10984836       5.53007476       6.52678685      -0.07357985      -3.32131288      -0.48208200 
+O       7.27997917       0.46066614       8.21339907      -2.30546813      -1.37466643       2.42021922 
+O       2.41829613      10.04617239       8.64001969      -2.28899804      -1.52203923       0.03388201 
+O       7.43378167       5.12915555       8.29864209      -2.25553252      -0.08263406       2.29575394 
+O       2.23782996       4.83451563       8.85299322      -0.25535316       0.09515994      -0.94593814 
+O       7.53629881      10.00392898       3.31153632      -1.49632583       0.37583393      -0.20230903 
+O       2.35000573       0.21558481       3.55314611      -0.23723820      -1.60327004      -3.00201962 
+O       7.56877208       4.72511553       3.56363494      -0.94682222       2.75704783      -2.08868339 
+O       2.22742657       4.99836157       3.29481251       1.32071773       0.42445865       3.07400710 
+O       7.15156403      10.00483123       0.79874785       0.72784872       1.28262006      -1.24213551 
+O       2.32278211       9.95415211       0.80941904      -1.03612657      -0.26867910       0.48209479 
+O       7.42930537       4.99390443       0.68711272       0.40287272       1.15085872       3.21824906 
+O       2.31004821       4.87066542       0.85954216       1.00895794      -3.26043436      -0.94763203 
+O       7.12799890       0.04266521       5.95992182      -0.34473788       1.05956618      -1.99828169 
+O       2.36735723      10.11524883       5.88732133      -2.08900449       1.55803616       0.95916116 
+O       7.38646663       5.14614579       5.98753790       0.36874878       1.41401034       0.26747816 
+O       2.28013201       5.32724712       6.33774037       1.07219165      -2.10619000      -2.57997861 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.10258 pbc="T T T"
+Zr       5.34373286       9.31971963       6.09275182      -2.85803203       1.38147672      -1.37757333 
+Zr       0.23715658       9.55169976       5.90355518       0.73446985      -0.55599128       0.17050960 
+Zr       5.63620547       4.61185713       6.14889147      -4.47101474       3.53633637       3.52827345 
+Zr       0.30394663       4.35685822       6.13567245       2.35838822      -1.45707083       2.20763746 
+Zr       5.52314015       9.71494359       1.01260373       1.20011108      -2.65891235      -5.20905977 
+Zr       0.18656651       9.40575291       0.66926217       0.73643368       5.04417364       1.62477522 
+Zr       5.33467017       4.53379779       0.81303133       2.01346185       1.49812242      -0.93368964 
+Zr       0.06789987       4.38970565       0.88656983       5.50803749       1.98797168      -2.65149327 
+Zr       5.58307962       2.00423355       8.49390341      -1.29700876      -1.84439454       0.66893336 
+Zr       0.52081142       1.79771073       8.51049226      -1.85209714       1.56481955       1.28834150 
+Zr       5.40679706       7.13383913       8.58016199      -2.48197809       0.51507910       1.39931289 
+Zr       0.22779922       7.12212596       8.43502632       1.50873929      -3.14555852       3.68730655 
+Zr       5.75792153       1.87982983       3.67650515      -2.56452063       2.52413705      -1.51399322 
+Zr       0.14706112       1.98852503       3.66168371       1.89321045       0.47702565      -1.81648612 
+Zr       5.29473672       7.09580712       3.39594340      -0.03758585      -0.15431378       3.52399189 
+Zr       0.42860160       6.92932594       3.53212879       1.68941690       0.02131616      -1.85876430 
+Zr       7.85895065       9.43180341       8.41179792      -0.74888282       3.07822762       3.29844810 
+Zr       2.68220834       9.71782734       8.37843586       2.96592150      -1.19716051       0.82062431 
+Zr       7.98312107       4.49453780       8.59882037       0.77191368      -1.19697755       0.59920328 
+Zr       2.98122118       4.50970590       8.59127568      -2.05636555      -2.39491495       1.23293387 
+Zr       8.11660906       9.73136381       3.31802504      -0.46901507      -3.97644503       1.92554673 
+Zr       3.03457419       9.67391736       3.02061528      -2.79582269       0.00330800       2.52197541 
+Zr       7.79317899       4.76684915       3.40600085       0.70714188      -3.39046445       0.01898322 
+Zr       2.87987013       4.60377312       3.28072406       0.09425586      -2.23486642      -0.91036190 
+Zr       7.97931896       1.66879476       6.04886498      -1.20125643       1.95244937       2.23357495 
+Zr       3.07885012       1.99854154       5.79271705      -1.13988358       1.54433679       2.15014012 
+Zr       7.94095215       6.88390103       5.90517294       2.84109454       3.96001907       2.96425607 
+Zr       2.85716376       6.82725409       5.88273151       2.03603742       0.44174125       2.74044605 
+Zr       8.04355626       2.02108385       0.79016897       1.12338848      -2.33683737      -0.05076850 
+Zr       3.21306416       1.93085536       0.91845844      -3.13121869       0.63710234      -2.14855960 
+Zr       8.18611911       7.08664510       0.68762814      -3.47714558       0.11768237       0.29037666 
+Zr       2.93034366       7.10987677       0.63451981      -4.03412264      -1.66744487       2.24292053 
+O       6.49497123       0.74019543       7.18187832       0.62380766      -0.96644901       0.45073171 
+O       1.62509602       0.57175157       6.69559278       0.67260114       0.59594213       1.55947529 
+O       6.84478752       5.83308566       7.52427628       0.19320050       0.45971183      -3.27729079 
+O       1.86635827       5.33142903       7.28778497      -2.56398935       2.45424435      -4.06520374 
+O       6.77597021       0.54024909       2.21692383       0.87112991       0.62101178      -0.62365564 
+O       1.91650515       0.33517131       1.58301660       1.22592179       0.64751193       0.09240515 
+O       6.59059542       5.62581196       2.08229245      -0.72238242      -2.25080861      -0.65443910 
+O       1.61589953       5.83495015       2.04935704      -1.74723623      -1.94227750      -0.38964090 
+O       6.93470382       0.75834489       9.92934885      -2.48686151      -0.21988753      -0.76987330 
+O       1.48277174       0.53716626       9.56163280       0.70725022      -0.97595787      -0.40396824 
+O       6.30965928       5.96637723       9.80869556       1.82814582      -2.73454169       1.76558672 
+O       1.50860301       5.86609503       9.57598401       0.94829875       0.04354069       0.32948601 
+O       6.73444696       0.64303241       4.70070715       0.30279721       0.10259144      -0.16451266 
+O       1.29173599       0.28133136       4.08046265       0.31641964       0.46332398       0.86912028 
+O       6.84422120       5.99587442       4.75545889      -1.34219473      -2.94449925      -2.92170127 
+O       1.66189374       5.60220853       4.58453282       0.89822366       1.60978242       0.94653446 
+O       9.17425591       0.72258587       7.36870096       0.19852877      -0.75717400      -0.02055743 
+O       4.01905537       0.86142103       7.59384699       0.49140133       0.96418101      -0.85051323 
+O       9.41165806       5.84925570       7.24299959      -1.21861252      -0.89681938      -1.49128701 
+O       4.16599940       5.86603343       7.61081274       0.49163064      -0.70811010      -0.14531749 
+O       9.23172085       0.61696560       2.21651118       1.11481159       0.74197815      -0.36682482 
+O       4.53567587       0.80119316       2.17650340      -2.94352788       1.24927402       1.60526510 
+O       9.12581212       5.69252418       2.01897548      -0.28301690       0.12210434       1.26510017 
+O       4.08245353       5.95307329       2.35591537      -0.11054620      -0.92715933      -1.45396640 
+O       9.29226598       0.59358861       9.86763663      -0.97185228       0.95977787       1.07627590 
+O       3.98596980       0.10432745      10.01803056       1.83015142       2.43609769       2.53595486 
+O       9.27985580       5.85489671       9.82288012      -2.86135860      -0.67748383       1.09196505 
+O       3.68566027       5.32579190      10.27432180       2.38198718      -0.34169834       1.11272686 
+O       9.19925520       0.68636040       4.81799704       1.18365922      -3.51998499      -0.72762414 
+O       4.33164759       0.70775014       5.02780260       0.01567776      -0.63517728      -2.03207288 
+O       9.57310732       5.14109976       4.59129210      -3.41208327       2.99325388      -2.08839621 
+O       4.37600593       5.86922672       4.94204996      -0.65840752      -1.89325158      -0.94361319 
+O       6.54192243       3.33531061       7.34696904       2.55032371       0.03283106       2.16864238 
+O       1.42371857       2.98125900       7.30959957       1.83330478       0.75675549      -0.52282037 
+O       6.37195166       8.42106985       7.53520176       2.34066808      -0.18069278       0.79299631 
+O       1.26234924       8.45306823       7.69180900       0.44815554       1.55433481      -1.97361666 
+O       6.82272451       3.13614404       2.51059280       0.88481151      -0.87975997      -0.94175919 
+O       1.83963612       2.94419431       2.32932269       0.35187644       0.79748383      -0.28086882 
+O       6.66961544       7.70323464       2.30261597       4.13938984       4.83028653      -1.41767075 
+O       1.86112812       8.16871467       2.49806301      -0.49866917      -0.56032549       0.60625733 
+O       7.01013484       3.24042204      10.09744866      -3.52054374       3.17499060      -1.48731824 
+O       1.58154103       3.01740250       9.76884726       1.31110074       1.24803381       2.17439425 
+O       6.68629926       8.31154799      10.09567797       1.05730196       0.89168485      -0.27672952 
+O       1.31890312       8.18621446      10.24775856       3.24335114      -2.47743926      -0.88651986 
+O       6.40737420       3.56945483       4.98500925       2.91613267      -4.04910626      -4.16023365 
+O       1.31591347       2.97571247       4.99077094       0.66506379      -0.24641439      -1.15920412 
+O       6.68576777       8.35236960       5.05762574       0.58285994      -0.85556302      -0.71383884 
+O       1.59636904       8.25493464       5.36373632      -1.39664221      -1.91542498      -1.99731109 
+O       8.98033096       3.19471011       6.99756711       0.58884962       2.35470426       2.26905407 
+O       4.24110005       3.29806767       7.02833292      -1.82690896      -0.25130485      -0.72874638 
+O       8.79865695       8.51587942       6.98629590       1.65816309      -1.39283902      -0.54766872 
+O       3.91676814       8.29299866       7.21092698      -0.31884147       0.31431845      -0.13631297 
+O       9.42093452       3.05955758       1.97806428      -0.90821420      -0.54029560       2.13109197 
+O       4.46314377       3.34411216       1.90095648      -2.05741467      -1.18967433       0.29831243 
+O       9.24429995       8.16260726       1.98318749      -0.06549214       0.29690049      -0.33393561 
+O       4.49606624       8.43691916       2.17628900      -2.07718223       0.88414908      -1.34488761 
+O       9.26822663       3.38419742       9.82551016       0.02366197      -1.47695837      -1.05336279 
+O       4.25908680       2.91466664       9.62076596      -0.06558517       0.83345265       1.49049441 
+O       9.23349172       8.34187947       9.58212905      -2.33933236      -0.43913221       0.35105327 
+O       3.95826343       8.04828568       9.75130899       1.28519099      -0.32933780      -1.10663473 
+O       8.70172741       2.78848996       4.59146350       0.62661348       2.31851420      -2.71706682 
+O       4.05622392       3.11875536       4.23062043      -1.26300376      -0.36941441       1.26463947 
+O       9.20782115       8.02601239       4.62969556       0.53498273      -0.33376844      -0.90646780 
+O       4.05021528       8.17149800       4.84225506       0.75638144       1.05199113      -2.83189207 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.62295 pbc="T T T"
+Zr       3.68947878       6.75610500       7.43799984       0.88972180      -3.45304385       0.80754434 
+Zr       8.81657849       6.42950341       7.58657529      -1.11226955       1.66183301      -1.64138181 
+Zr       3.43502022       1.13549224       7.33732686      -0.46734304       1.83634745      -0.09194353 
+Zr       8.64802989       1.55716439       7.25105998      -0.04870132      -2.60578862       1.05732793 
+Zr       3.72129282       6.00466137       2.07133240      -3.69283379       6.88181148       3.06311494 
+Zr       8.74858848       6.12865137       2.50466027      -0.00307795       2.46523441      -2.51205058 
+Zr       3.73260983       1.25202697       2.34698847       0.90161370       1.38790243      -0.65523584 
+Zr       8.59243652       1.33694416       2.30320102       0.77776702       2.32266168      -1.73408657 
+Zr       3.73524525       8.83879429      10.17067486      -3.93369277      -0.85437045      -1.16472398 
+Zr       8.67285880       8.92600134      10.22980497      -0.01648770       1.33901434       1.13296098 
+Zr       3.67992739       3.71826733      10.07516471      -0.05850960       0.06990618      -0.91548879 
+Zr       8.54787920       3.81359063      10.09900923       0.43085417      -1.25393055      -0.50390744 
+Zr       3.65922231       8.74217585       4.75281156       0.50068992       1.69108108      -0.95136133 
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+Zr       8.77413676       4.03611324       5.00827870       0.15518034      -2.21948512      -0.29008908 
+Zr       6.38742967       6.20646060      10.05916024      -1.90947354       3.41451081      -0.68744969 
+Zr       1.01727474       6.13094518      10.23515069       1.37236213       1.82439070      -0.04725799 
+Zr       5.95663129       1.10772286       9.85262703       2.14641960       2.68000876       2.21379088 
+Zr       1.03728803       1.27266338       9.87247043      -2.73675849      -1.40001643       2.00550626 
+Zr       6.24970698       6.22670791       4.87201687      -3.03573366       3.21502872      -0.20568298 
+Zr       1.21571511       6.42563274       4.87260700       2.79165376       2.32649482       1.90458205 
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+Zr       6.04673372       9.00994292       7.43614966       3.92672645       0.15876622      -0.34387301 
+Zr       0.84914734       8.80348288       7.53057877       3.24850064       6.04899503      -3.24490821 
+Zr       6.02346464       3.89560281       7.52740835      -0.28774952      -0.17634848      -0.10616234 
+Zr       1.21657669       3.69810633       7.44449231       1.42124167       1.78623652      -0.08385133 
+Zr       6.08470808       8.96202959       2.33119107       2.46564446      -2.51384464       1.16551596 
+Zr       0.94686916       9.08127929       2.24931722       1.93616753      -1.39342123      -0.03717396 
+Zr       6.33647156       3.86031172       2.41170309       2.70082406       0.63019498      -3.31337583 
+Zr       1.27058477       3.61145338       2.20851297       1.11269917       0.90177556       0.83441443 
+O       5.16526935       7.55185484       8.44613946      -0.82281699      -1.53099924       0.81570930 
+O      10.14215197       7.58432042       8.53702849      -2.79125541      -2.88149315       3.21955692 
+O       4.77250696       2.49715959       8.70188008       0.39446848      -0.12011865      -2.88761808 
+O      10.06768045       2.72938866       8.50813709      -1.98541166      -1.08001314      -0.20623273 
+O       4.58000232       7.63586845       3.23223575       1.27832070       0.77657998      -1.07757087 
+O       9.62269533       7.86389995       3.19631918       1.58378066       0.21864828      -0.33313036 
+O       5.11558707       2.83430570       3.09500116      -6.38650781      -6.27733667       3.63668102 
+O       9.75925216       3.07258881       2.98165552      -0.17803930      -1.67368909       2.87276101 
+O       4.61650138       7.25452706       0.41880027       1.20114912      -0.85835663       1.40982415 
+O       9.78938792       7.55064271       0.66774495      -0.14830451      -0.15343719       0.47346765 
+O       4.75771182       2.41191010       0.69888158       0.00469201      -1.18499749       0.11859934 
+O       9.52868564       2.55572705       0.63988509       3.53028069      -2.29880332       0.22873894 
+O       5.21319368       7.90719932       5.84510688       0.28935815      -2.86137813      -0.85257183 
+O       0.28488200       7.95986242       5.88021619      -1.51520121      -1.52916905      -1.20455085 
+O       4.43739730       2.31361570       5.71280853       2.55370195      -0.12577527       0.47361612 
+O       9.89758396       2.55090901       5.89747800       0.10434250       0.83956807      -0.03945546 
+O       7.61471708       7.88007185       9.01415927      -1.13936334      -2.22981363      -0.22953570 
+O       2.37597757       7.61701407       8.66305292       1.01623745       0.00710893       1.46288512 
+O       7.37745609       2.84626097       8.88437024      -0.68932358      -1.00782560       0.23479427 
+O       2.32338445       2.26048385       8.86336891       2.05564665       5.40766432      -0.69256370 
+O       7.48548973       7.35043654       3.70824142      -1.60844013       0.76408653       1.91926074 
+O       2.09053543       7.98569590       3.75628641      -0.70225005      -0.66167363       0.28689443 
+O       7.52042920       2.38118651       4.01941318       1.02537775       0.23607662      -1.74134874 
+O       2.63079422       2.60105644       3.61581202      -1.07679957       0.75515079       1.20545166 
+O       7.29851544       7.66110548       1.43823791      -0.24086199      -1.66844780      -1.53873554 
+O       2.06831296       7.06782940       1.37281672       0.14116590       2.74218601       0.12408592 
+O       7.20638407       2.39016113       1.21418510      -0.44375942       1.04373832       0.36718810 
+O       2.41847156       2.29461425       1.31373801      -2.03963439       0.59310147      -3.06990963 
+O       7.74350634       8.19357750       6.55867290       2.29015986      -4.50338582      -0.52982100 
+O       2.69283225       7.71378339       6.17330928      -1.83276805      -0.54109674      -0.12727534 
+O       7.20962619       2.83761845       6.28640901       1.15857154      -1.21556351       0.67194761 
+O       2.29428705       2.59620643       6.11984535      -1.48552924      -0.25183220       1.93807966 
+O       4.80932866       9.92195090       8.98065979      -0.64795099       1.25915442       0.06874405 
+O       9.68423168       0.17973946       8.77281474       1.08765194      -0.58264241       0.21285234 
+O       5.08342123       5.12123511       8.99809146      -1.59351869      -1.20294156       0.48524726 
+O       9.62688873       5.25683036       9.28895161      -0.12128358       0.44580538      -1.08234815 
+O       4.89852934       0.06558842       3.82101671      -0.62572451      -0.65863743      -2.00161977 
+O      10.10429762       0.38100247       3.61805423      -1.49649948      -1.49440354      -0.56050863 
+O       5.01017372       5.22979635       3.72138496      -0.48488757      -0.94714951      -0.98724639 
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+O       4.90224802       9.84758248       1.11730695      -2.73798020       2.26493476      -0.37114507 
+O       9.95091881       0.16558356       0.99506065      -1.05363408      -0.47985134       1.24548259 
+O       4.95982973       5.06562998       1.22935830       4.06701844      -4.61516958      -3.58372144 
+O       9.98822934       4.83650245       1.53159255      -0.21760557       3.22386011      -2.25335991 
+O       4.61001117       9.99624536       6.58453086      -0.36822759       1.13088601      -1.84289549 
+O       9.58725445       9.98169363       6.26366796       0.25531598       2.45597168       0.55187503 
+O       4.83590489       5.10157127       6.16749425       0.84078010       0.03154529       2.40078441 
+O      10.13593804       5.51136690       6.39545039      -1.25997164      -2.60150995       1.58967305 
+O       7.14757886       0.50477642       8.26991588       0.15776941      -0.54204018       0.18591060 
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+O       7.46526730       5.20739256       8.22777124      -1.69018365       0.29795799       2.62436189 
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+O       7.65469221      10.05648449       3.34523092      -2.44524004      -1.57385886      -0.02533693 
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+O       7.53709908       4.78770362       3.65377771       0.86011688       1.97005112      -1.92881143 
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+O       7.04718728      10.14901908       5.85195227       1.24856008       0.63301633      -0.02771160 
+O       2.36198954      10.02980557       5.83470151      -1.82169604       2.90273576       0.89606342 
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+O       2.37706589       5.21594407       6.30688006       0.00328710       0.07222856      -1.80632181 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.19469 pbc="T T T"
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+Zr       7.62181336       4.32844715       8.48237236      -0.04367584      -0.94883547       1.64937852 
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+O       6.07487792       5.97207441       6.46576099      -0.33194061      -0.25214281       1.11784862 
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+O       6.45428133       0.95664813       7.05269709      -0.73337348      -2.90450024       0.01162695 
+O       1.54196069       0.08583756       6.70779352      -1.83277722      -1.58083101       1.49988651 
+O       3.72652263       7.83007038       9.65906801       1.06802700       1.79027911      -0.73282636 
+O       8.87593546       8.21882317       9.54911766       0.67544248      -0.56415254      -0.48888146 
+O       3.69941293       2.69832042       9.33734919      -0.13270609       0.18538169       0.77828673 
+O       8.74355928       3.06311866       9.85261082       1.48008399       1.11621028      -2.94209080 
+O       3.66518089       7.92485941       4.49752117      -1.83752091       1.91708065       0.94678361 
+O       8.64365777       8.23264215       4.23863434      -0.72120988      -0.06489116       1.48047041 
+O       3.33466122       2.68673406       4.33229240       1.63970141      -0.56348275      -0.94400419 
+O       8.63738286       2.85697432       4.41494153       0.62313495       5.39572696      -0.14940597 
+O       3.50734500       8.38823430       1.89914326      -0.55561552      -1.87366537       0.37394303 
+O       8.57612122       8.31635692       1.67905891      -0.72848520      -0.76101353       2.98260307 
+O       3.70123922       3.37908991       1.89940301      -0.86223993      -1.73653474      -1.35640521 
+O       8.65524426       2.89218336       1.81696588       1.82804249       1.58201158       2.44334850 
+O       3.26866209       7.96034385       7.03982157       0.08526673       0.07787900      -0.91014748 
+O       8.34420883       8.13719053       7.13116721       0.74413386       0.56906509      -1.32192436 
+O       3.87941534       3.06209552       6.60963213      -1.99175158      -2.67543770       3.75625560 
+O       8.72357449       3.04257884       7.15434850       0.77170894      -1.60044685      -1.62805107 
+O       6.11373477       7.87063376       9.94229113       0.83549095       1.03121299       0.18944062 
+O       1.41932624       8.20628057       9.64006903      -1.26940687      -0.08436081      -0.12047679 
+O       6.43628769       2.90126191       9.57292989      -1.56349234       0.58508522       0.09123040 
+O       1.08921389       3.20469433       9.96717896       3.40769784      -1.92997022      -1.11619477 
+O       6.19187668       8.20086075       4.84122834       0.07710682       0.52774524       0.42736324 
+O       0.75225589       8.80684142       4.08819000       2.90376972       1.67368923      -0.42812490 
+O       6.11863105       3.27262190       4.43624493       2.20732654      -3.89722780      -1.85366210 
+O       1.28597526       3.77130886       4.78476694      -0.91124520      -1.70816410      -1.56359587 
+O       6.20332892       7.93939552       2.28191884       0.28326889       1.80315267      -0.85046015 
+O       0.78677869       7.50079537       1.64253711       0.60944206       1.37302482       0.37626124 
+O       6.23612267       3.11546477       1.86453280      -1.01156371      -3.33042772       1.70518807 
+O       1.21251296       2.46212123       2.03337688      -0.43348472       1.95256062       2.45086290 
+O       5.88893790       8.40501665       7.46025633      -1.06776827       1.41339156       0.04055999 
+O       0.47848539       7.65010788       6.43001420       2.96329094      -0.75838831      -1.30564431 
+O       6.31837904       3.40496553       7.17282058       0.35524975      -0.52596341      -0.52553425 
+O       1.19485913       2.78715097       7.59966864       0.63844295      -0.90221252      -2.17860932 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290106.80195 pbc="T T T"
+Zr       1.59793739       2.79644096       8.97253511      -1.19376728       2.05945389       0.69912776 
+Zr       6.83717472       2.87144287       9.08333378       1.84343267       0.11585838      -2.21046884 
+Zr       1.81540369       7.78141542       9.25880300      -0.49402622      -2.43562987      -1.94972866 
+Zr       6.81050310       7.71646075       8.76104272      -4.13701685      -0.69407242      -0.56952448 
+Zr       1.29186221       2.65952927       4.01200265       3.52701579       3.44527306       0.19948822 
+Zr       6.49775058       2.71254318       3.70418472       1.02465430       1.11688709      -0.15267124 
+Zr       1.15832295       8.04383160       4.04113827       5.23153714       2.41338336      -2.71263636 
+Zr       6.36662842       8.01171700       3.91799709       3.98870265      -1.55649849      -1.39643622 
+Zr       1.55835047       5.25081336       1.34843644       1.47243265       1.40149757      -1.14366634 
+Zr       6.84488421       5.35262126       1.17976126      -0.36181646      -1.32828569      -0.84146931 
+Zr       1.32279007      10.07723486       1.26810844       4.91247835       1.18080759       6.27781282 
+Zr       6.96549599       0.24789728       1.22790425      -5.22547176       3.46238078       0.82723493 
+Zr       1.64804949       5.38967876       6.59814302       1.20485106      -0.52810253      -2.21080867 
+Zr       6.58679730       5.28199733       6.24336718       0.05181242       0.60250512       1.02988816 
+Zr       1.92410031       0.53663492       6.64105535      -4.73161030       1.91119214       4.14711623 
+Zr       6.50943258      10.04480338       6.60317331      -1.84680346       3.94876107       0.01228605 
+Zr       4.19589358       2.39948582       1.43349082      -1.63021935       2.70519885       0.26577318 
+Zr       9.37698943       2.90455226       1.42785688      -1.55333484       0.17982213      -0.35346301 
+Zr       4.77458448       7.77963147       1.21748783      -4.13979272      -1.88830464      -2.67443281 
+Zr       9.19390212       7.75414537       1.09918890      -0.24907873      -2.95253261       2.87156109 
+Zr       4.64644345       2.56578194       6.46379100      -2.34579736       1.82526789       0.18293908 
+Zr       9.10882804       2.83126839       6.52508034      -0.05533576       0.94649313       0.67268298 
+Zr       4.04300296       8.02319320       6.26714570      -4.12223402      -3.61782500      -1.85471056 
+Zr       9.29719902       8.02911524       6.36554218      -1.61907525       3.28070931       4.51310956 
+Zr       4.22432274       5.02689367       9.12550406       0.63256981       2.55057916      -1.48337026 
+Zr       9.29459737       5.54657558       8.93202042      -1.70965796      -0.19677166      -0.38261289 
+Zr       3.98907108      10.15015425       9.59655594       1.07096039       2.69111519      -2.49797090 
+Zr       9.22067115       0.10279235       9.24628273       1.14854321       0.12863495      -1.65819767 
+Zr       3.97464331       5.63779667       3.55710690      -0.87497385      -1.25029918       2.22670986 
+Zr       9.35324367       5.51701386       3.90436206      -4.09765116      -3.08642114      -0.46835015 
+Zr       3.94749009       0.46259662       4.03162158      -1.34050419      -1.26434279      -2.02649683 
+Zr       8.99534541       0.33718499       4.01425674       0.18281555      -1.45234769      -0.57408095 
+O       3.47389962       3.82454058      10.34839335      -2.47017571      -1.79599491       1.45724418 
+O       8.28754973       4.26092617       0.04985592       0.78859079      -0.70855566       1.12780952 
+O       3.06284355       8.70415321       0.36520822      -0.56596130       1.73542210      -0.78743910 
+O       8.10089998       9.20715440       0.43322853       3.16200250      -2.46313215      -2.45121722 
+O       2.81440502       4.61258572       5.14340064       1.12068122      -0.37521390       0.09425304 
+O       8.13471878       4.32328529       5.52568099      -2.01920146       1.64844804      -0.82316765 
+O       2.72807565       9.40238174       5.60909996       3.97697172      -2.90568616      -3.14556232 
+O       7.81545871       9.26083013       5.40150115       0.35028535       0.81333666      -0.07374565 
+O       2.58365099       4.43057115       2.83731034      -2.11553818      -1.49083383      -2.13770811 
+O       7.61896889       4.26233505       2.63213275       1.16095450      -1.79876673       1.87159099 
+O       2.37605973       9.22535348       3.02973018       0.22643461       1.59294163       0.45745087 
+O       7.78893759       9.62101899       2.84562354      -2.70737872      -3.16480817       0.93299928 
+O       2.73331853       4.02259504       7.59659869       0.29338012       0.91345567       2.47729201 
+O       7.89337839       4.28352075       8.05535626      -1.13374595      -0.55858062      -1.65978680 
+O       2.32852540       9.53577663       8.44655885       2.38653142      -0.39047992       0.95822406 
+O       7.67178713       9.38911107       8.01585699       1.56117112       0.49157509       0.34715420 
+O       5.88444364       3.71099039       0.02314321      -1.83057406       1.83528461       1.99437469 
+O       0.62613640       3.72994077       0.15205625       1.28243348       0.40726374       2.24551171 
+O       5.79992207       9.05999316      10.07968349      -2.60716703       0.05829671       1.38701101 
+O       0.39171973       8.91978916       0.12848624      -0.14972702      -2.05918713      -3.58618608 
+O       5.41915188       4.00582146       5.00456331       1.58881312      -0.14153372       1.56718485 
+O       0.32544614       4.39488922       5.32223403       0.39317661       0.59519098       0.29066636 
+O       5.25160724       9.20020320       4.90580637      -1.32516521       0.80199227       2.33181420 
+O       0.31049262       9.56646564       5.21352659      -0.32333928      -1.37969192      -0.59178920 
+O       5.03774983       3.86543009       2.66716654       0.26718413      -0.12113545      -1.13921496 
+O       0.03300494       3.93796815       3.02363580       0.21369311       1.36193571      -2.78757055 
+O       5.14226953       9.12551896       2.43474155       1.58639829       0.49796549       1.03301664 
+O      10.03481087       8.90763529       2.66138952       0.17641568       1.84313243      -1.06372584 
+O       5.36133131       4.07638676       7.72815730       0.11932074      -3.20373211      -0.80182539 
+O       0.22003435       4.24729952       8.12413595       2.81407055      -1.74164404      -2.32792174 
+O       5.21127227       8.57676156       7.54754261       2.81287721       3.19357243       1.90992952 
+O       0.25004393       9.67708191       7.57527079      -1.73520511      -1.95196548      -0.03296607 
+O       2.68323088       6.32351347      10.34013326       0.25788326      -0.66401159      -1.28288777 
+O       7.64289010       6.76749164      10.20185486       3.09816874      -1.70316462       3.40442950 
+O       2.77124833       1.45485325       0.18574216      -1.23485651      -2.40912324      -0.12468092 
+O       7.70981062       1.21788034       9.87385042       0.19878146       0.80008832       0.71450447 
+O       2.52436723       6.87993518       5.24219575      -1.11696948       1.40298375      -1.95980175 
+O       7.56354128       6.92530024       5.35747812      -0.28088380      -1.49911530      -0.31996593 
+O       3.04432003       1.86600302       5.16532718       2.49407332      -0.80931618       0.83601377 
+O       8.35718222       2.01132374       4.70380636      -0.93861357       0.85891819       1.29878565 
+O       3.10397726       7.03885308       2.24067339       0.35776803      -2.38397114       1.69457906 
+O       7.94520327       6.77322566       2.58844003       0.56904548       0.67898151      -0.84322353 
+O       2.61644359       1.55436810       2.79768605       1.67190932       0.36354620      -1.28203523 
+O       8.01735569       1.67350244       2.22668213      -2.21772638       1.40671323      -0.63349759 
+O       2.93441821       7.00611505       7.72063147       1.29914381      -0.91126685       1.36800765 
+O       8.35975253       6.93360320       7.75130085      -0.96815545      -0.38716108      -0.49357298 
+O       2.78563007       1.80321327       7.98415753       0.13862356      -1.64540599      -1.25851323 
+O       7.42071081       1.89883122       7.11691105      -1.02668351      -1.11774220      -0.22891806 
+O       5.33814401       6.14693283      10.36772325      -0.33191708       1.26848497       0.44998911 
+O       0.31357362       6.32440341      10.26648297      -0.80532337       2.15747469       1.14251825 
+O       5.26877180       1.38604523       0.21538109       0.08283611      -1.84420353      -0.86421119 
+O       0.09797880       1.13959456       0.52363535      -1.91180147       2.57863355      -1.08735630 
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+O      10.01345240       6.93448476       5.03854753       1.38808640      -1.63650561      -0.66925966 
+O       5.67660775       1.31417706       5.11888369      -0.21522021       1.15660081       0.92378368 
+O       0.94856579       2.11906988       5.78139291      -3.91306884      -0.68108950       2.46444709 
+O       5.63890261       6.48832650       2.44746185       0.28179445       0.00689720       2.63167075 
+O       0.29717569       6.66499233       2.36793829       2.21812094      -2.72741470       1.54440376 
+O       5.37574871       1.23874086       2.78783016       0.34997498       1.91308464      -0.50437563 
+O       0.00171188       1.45903920       3.08567703       3.14906614      -0.13389286      -1.71979719 
+O       5.70629093       6.27339836       8.03629318       0.85190881       0.50006940      -1.51168944 
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+O       9.76877921       1.69356461       8.33232274       1.89924748       3.40618840      -0.23465200 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.77746 pbc="T T T"
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+Zr       8.83067566       6.52041475       7.63423724       2.15904290      -0.02055611      -2.55958157 
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+Zr       8.84998258       6.73228531       1.98060091      -0.88071283      -1.91311821       0.49823173 
+Zr       3.70391461       1.45181577       1.95658944      -1.40642059       0.92541631       1.52740609 
+Zr       8.54716584       1.37714709       1.96847435       0.70899048       0.27721402       1.38037889 
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+Zr       9.03090530       8.98993869       9.89453662      -4.92890511      -1.20888145       1.57682446 
+Zr       3.78374867       4.03095731       9.72737836      -2.21766191      -2.08488184       3.21140532 
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+Zr       3.65458483       3.85636421       4.95446523       1.04726706      -0.42527001      -0.46651270 
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+Zr       1.55320470       6.48132512      10.02171059      -2.53905618      -0.96755318      -0.07872263 
+Zr       5.96934069       1.43297982       9.99927699       4.20706959       1.21616501       2.71395845 
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+Zr       6.25330421       1.37736178       4.72801702      -1.48818600       2.13602416      -0.93958044 
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+Zr       6.36537205       9.09316289       7.15434114       0.03518451      -2.13116194      -0.31262731 
+Zr       1.21759945       9.18731355       7.16149169      -0.94932364      -0.48352782      -0.95699040 
+Zr       6.46116702       3.77746563       7.39074367       0.33640825       0.85443040      -2.33410815 
+Zr       1.17537053       4.23309018       7.53803434      -1.44416981      -3.81263081      -1.81042405 
+Zr       6.19311836       8.88122445       2.15374078       0.65200820       0.20236049      -1.73986118 
+Zr       1.39427323       8.97040780       2.12198327       0.01466858       2.76551968       0.45469188 
+Zr       6.30287481       3.98966357       2.39839900      -0.38113570       0.22914734      -3.56704964 
+Zr       1.02795529       3.85232912       2.39871035       1.86983817      -0.84107567      -4.54259126 
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+O       4.90458985       2.98771877       8.52692799       2.20022654      -1.58616795      -0.58158411 
+O       9.85132000       2.58270390       9.03082597      -1.06240092      -0.24990616      -5.14571169 
+O       5.06929914       7.73139749       3.43044150       1.55973267       0.01873116       1.01717263 
+O      10.09261915       7.20572592       3.63416010      -0.48376693       1.32084517      -2.53734396 
+O       4.70355615       2.96658162       2.92663612       0.85447976      -0.77456922       2.45869785 
+O       9.97825471       2.61716283       3.45273755      -1.94223140      -3.27025397      -0.51858232 
+O       4.68100610       7.90663406       0.89550874       2.82289853       0.00201482      -2.14963756 
+O      10.11165516       7.85893295       0.55953792       2.39004395      -1.37914997       2.41880995 
+O       4.76799053       2.69425462       0.72985266      -0.10997301       1.65574713      -3.09641185 
+O       9.82328599       2.79504660       0.80687386       0.14191225      -0.13932317       3.02203012 
+O       4.55406528       8.06558344       5.95621850       2.32050045      -2.66201952       0.50749670 
+O       9.76621403       8.00743508       6.20940851       1.11418179      -0.36895965       0.33850620 
+O       5.08740087       2.61284644       5.88104008       0.73909212       0.13146524      -0.75601905 
+O       0.04372082       2.95715468       6.15314876       1.11574648      -0.44029579      -0.73500872 
+O       7.65764240       7.74560862       8.53618491       0.14499755       2.62730518       2.81132413 
+O       2.39842723       8.17127780       8.54484908       0.99218273      -2.70714913       0.19554383 
+O       7.78118266       2.92994812       8.72224398      -3.09830924      -2.52446546       1.50236686 
+O       1.89040959       3.15710568       9.22128525       2.98857231       1.87258026      -1.04071298 
+O       7.74711640       8.02719779       3.47278540      -1.62312506      -0.83329694       0.01668030 
+O       2.79416456       8.01403154       3.46427613      -4.05783954      -2.62630051      -2.88559296 
+O       7.43454554       2.82184047       3.49801915       1.17361494      -0.78174557       3.25317604 
+O       2.39903873       2.67255079       3.92364177      -1.26913195       0.20323009       1.02834011 
+O       7.62195152       7.89726689       0.90939088      -1.07631209       0.43114723      -0.56693885 
+O       2.46786247       7.62957490       0.87902141      -1.72794885      -0.26848588       0.73994745 
+O       7.32169344       2.55912638       1.11139801      -2.17932001       3.70747614      -2.02394907 
+O       2.06272114       2.55622248       1.09806789       1.60353001      -1.34481010       2.13384443 
+O       7.45101234       7.34536968       6.26817765      -2.09481874       1.80146677      -1.87402113 
+O       2.13872112       7.80280474       5.97788553       0.81729613      -0.32707243       0.81113189 
+O       7.86524093       2.58049883       6.43092749      -1.34985350       0.37486090      -3.04814658 
+O       2.72657477       2.84074279       7.05635751      -1.98593906       3.55678176      -2.65546813 
+O       4.42180794       0.60737833       9.07699173      -0.31212554      -1.52056470       1.19621843 
+O       9.78934095       0.19512692       8.87549267       2.94308364      -2.26135428       0.07354350 
+O       4.86328598       5.58908099       9.08648711      -0.77833655      -0.42092596      -2.37812419 
+O       0.05501567       5.27560920       8.92706816      -0.55562732      -0.81245187       0.17599194 
+O       4.55936566       0.51350510       3.81734793       2.99624047       2.59810794      -1.78689946 
+O      10.02705289       9.73766828       3.64178369       0.95087277       1.47143400      -0.66796041 
+O       5.03169982       5.06588106       3.59196030       1.38006651       2.26473240       4.44505346 
+O       0.36466032       4.65341039       3.97860247      -1.33989044       2.51467604       1.97533698 
+O       5.08358627       0.25617809       1.08453753       1.09568712      -0.87533670       0.26281370 
+O       9.97293616       0.30216921       1.12793759       2.40806072      -2.66721921      -1.57055440 
+O       5.12553627       5.51031557       1.20133128       2.10261680      -0.95262385      -1.88013335 
+O      10.03621779       5.24181089       1.19516440       1.35060765       1.28717205       0.81057956 
+O       5.03820506       0.18678545       6.51709341       0.26172569       0.45324278      -1.54257062 
+O       9.85632249       0.38939484       6.06498652       0.44223421      -0.76993917       0.94714082 
+O       4.97564368       5.18194413       6.47281048      -1.41134218       2.14657197      -0.31944150 
+O       9.91982240       5.43462518       6.05445112      -0.22885581       0.52088898       1.23632274 
+O       7.02552166       0.45863751       8.34528007       0.98807482      -0.47705123      -0.27630229 
+O       2.03674347       0.49465677       8.20391895       0.15913314       0.46663003       3.98050928 
+O       7.63394178       5.19765579       8.37055506      -1.55428321       0.45703856       0.66758806 
+O       2.63174064       5.28328545       8.42947722      -2.15110761       1.36698332       1.26380008 
+O       6.87389081       0.36156083       3.00516089       1.38341283       1.23241773       1.93560546 
+O       2.17442572       0.49854217       3.12897816      -1.02349736      -2.13319306       0.21861456 
+O       7.81034294       5.43056326       3.17585374      -0.93084742      -0.85239665       1.62052136 
+O       2.70132655       5.15674666       3.40265507      -2.14308450       0.96196576       0.47546369 
+O       7.55909555       0.32002886       0.52702531       0.49003173      -2.72940498      -2.10547240 
+O       2.75235266       9.95122626       0.81065249      -2.82128705       0.88830111       0.06305272 
+O       7.57698750       5.36435943       0.62197541      -1.04015811       0.92247243      -0.19402705 
+O       2.76345851       5.07609535       0.57708870      -2.01643424       1.75450744       1.49035677 
+O       7.40892930       0.29672094       5.74430036       1.97914082      -3.49847177       0.37579128 
+O       2.42065270       0.47464435       6.06898483      -0.03044763      -1.51956913      -3.53081246 
+O       7.15492251       4.87360165       5.62229994       1.22468212      -1.34422599      -0.25367195 
+O       2.37742254       5.07276570       5.99572103       0.50186854       1.39122649       0.30827532 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290114.23873 pbc="T T T"
+Zr       2.14792758       4.07331184       8.64104724      -0.98275845      -5.54633123       0.20971839 
+Zr       7.06861842       3.51127362       8.82902376       0.33306597       0.52858048      -2.70239171 
+Zr       1.89404290       8.74255760       8.69160991      -1.96850131       3.70077922      -1.84037525 
+Zr       7.09643513       8.84175050       8.51210282       3.00256527       1.68359381       1.58371302 
+Zr       1.96978468       3.74151325       3.72404491       1.87338360       2.33482206       0.73819392 
+Zr       7.39978072       3.74856718       3.38777702      -1.69151735       0.32251287       0.26431997 
+Zr       2.23714640       8.81358471       3.54565697      -0.49752755       1.08340331       2.02868649 
+Zr       7.71123613       8.87091316       3.44823480      -7.25257790      -0.56306877       0.64424506 
+Zr       2.07467268       6.42797339       1.01459550       0.04409238      -1.81740322       1.28838812 
+Zr       7.12738986       5.96444998       0.89468801      -0.47761103       3.35439454       1.14652844 
+Zr       2.30851087       1.55269016       0.96996888      -0.36482414      -2.81063492       1.14218637 
+Zr       7.44829632       1.26622842       0.95445191      -0.91558995       0.84859554       0.86377814 
+Zr       2.14885632       6.22365172       6.14056543      -5.64733040      -3.14669015      -6.16905090 
+Zr       7.28600697       6.22321734       5.95219506      -1.21877134      -1.82905395       1.00621135 
+Zr       2.07083555       1.34181469       6.17319954       1.44236506      -0.92639893      -0.78753748 
+Zr       6.93279354       1.20481107       6.09796906       0.36096760      -2.41897557      -1.09789210 
+Zr       4.58887835       3.74623526       0.85305700       1.31675606       0.72382877       1.00108889 
+Zr       9.95709215       3.62873222       0.96939069      -0.28816289       2.06543454      -0.39945366 
+Zr       4.58213126       8.64737882       0.51238493      -0.65704097       1.85683800       2.11457036 
+Zr       9.66973782       8.82951173       0.73603947       2.59246554       2.15164432      -1.94930476 
+Zr       4.60963960       3.63820349       6.10821690      -0.64029630      -0.21227558      -3.42152248 
+Zr       9.55592458       3.59382179       6.15958406      -0.04664478      -0.05353568       0.64732583 
+Zr       4.39271862       8.45149839       6.28498458       2.78362404       4.92129854      -3.71886003 
+Zr       9.63678712       8.81090658       6.25897495       0.01295776      -1.59946428      -0.76449926 
+Zr       4.55918597       6.26074529       8.51514522       1.89490531      -1.58449462       1.46575135 
+Zr       9.61132288       6.13492286       8.72857202       0.71228133       0.28085117       0.07918494 
+Zr       4.61423595       1.25613050       8.62135288      -2.39942191      -2.52818112       1.60103516 
+Zr       9.59115536       1.20920054       8.61991931       0.56574526       0.67552632      -0.91232257 
+Zr       4.74365251       6.22119847       3.49339828      -2.72692121      -2.70332898       2.50347704 
+Zr       9.73012025       6.46236711       3.52734085       1.70434626      -1.43947422      -0.54286644 
+Zr       4.84108774       0.76717815       3.39202616       0.75239133       1.57378527       2.70137609 
+Zr       9.86728512       1.08244701       3.50662648       1.51732394       2.52878661      -0.66484831 
+O       3.50740225       4.86348422       9.97883459       0.50618828       3.05877175      -0.27567484 
+O       8.66320288       5.12171008       0.06790799       0.00496119      -1.49850038      -1.02796918 
+O       3.07141425       0.04580339      10.16045027       0.54737814      -1.65922701       1.28278899 
+O       8.21531129       0.02538748       9.90346962      -0.03187914      -1.91814400       1.02734628 
+O       3.12754716       4.71493983       4.97775029       2.42697856       1.81080798       1.75488702 
+O       8.70196762       4.98206935       4.81809412      -2.21256768       1.02775703       2.60860934 
+O       3.55341774       9.91517189       5.09076193      -0.42829179      -0.95827155      -0.24907074 
+O       8.81313232       9.99875187       4.70449197      -1.23837534      -0.15220447       1.11844537 
+O       3.39135882       5.08237055       2.38754825      -2.02182529      -0.62289618      -1.81407466 
+O       8.32926317       5.25976331       2.47306871      -0.09672038       0.38159481      -0.60378111 
+O       3.20163844       0.13722606       2.59921944      -0.93976977      -0.31913742      -1.84238129 
+O       8.58902231      10.11598970       2.31254747       0.30319221       1.96367633      -2.43699695 
+O       3.22490253       5.05530984       7.24616967       4.10867989       1.05028183       2.67541118 
+O       8.58545375       4.67922231       7.81887925      -0.50130556       1.58096803      -0.24636236 
+O       3.30443202       0.01971745       7.67916780      -0.00421681      -0.71726685      -0.47843129 
+O       8.40258238       0.02181798       7.43662992       0.08329819      -2.38093104      -0.60094275 
+O       5.99207536       4.84493508       9.81475076       0.34698235      -0.35358712       0.20107054 
+O       1.00739294       5.11521488       9.87491244      -0.55975488       0.78581825       0.52095862 
+O       5.59894374       9.66630391       9.57101039       0.48703375       1.31261867       0.41852910 
+O       0.44936161       9.91912444       9.48064388       0.86035754      -0.82080369       0.03611643 
+O       5.77589414       4.52841860       4.48670480       1.47033732      -0.31123689       0.83173603 
+O       0.92504123       5.54630057       4.45122970       1.61367080      -1.53964984       2.17981047 
+O       6.02456908       9.72426604       4.90916169       2.51474346      -1.26201923      -3.12549031 
+O       1.22139870       0.35206420       4.48961334       1.09004139      -0.73787062      -0.60006541 
+O       5.89145788       5.00134311       2.07520857      -0.41549863      -2.86561746      -2.34621218 
+O       0.71884829       5.12136196       2.24664900       0.77072593      -0.80528060      -2.97096736 
+O       5.74969683       9.77546443       2.07181614       1.69840882       0.18443102      -1.34121996 
+O       0.85856778       0.29589630       1.78697108      -1.92579458      -2.36306336      -0.38322868 
+O       5.95120668       4.75714107       7.25913947       0.04712334       1.48894681       0.16546584 
+O       0.99122818       4.64941985       7.06638436      -1.59915612       1.09990475      -0.07302248 
+O       5.99119439       9.91921721       7.21930868      -1.49242028       0.49083831      -0.05580010 
+O       0.86241054       9.89454606       6.91295693       0.48465104      -0.60465702       1.64364298 
+O       3.14635909       7.62378193       9.57344288       2.93785133      -2.95244952       2.01799837 
+O       8.61727896       7.59995322       9.56496745      -2.21880495       1.32291500       0.39877709 
+O       3.13962783       2.49956469       9.87319098       2.17204151       1.07570721      -0.53137964 
+O       8.45225764       2.38343614       9.80989106      -0.13170237       1.15743092       1.34294258 
+O       3.15846050       7.32489639       4.66103130       1.37624752       0.19088443      -0.27113398 
+O       8.37053933       7.48836787       4.76406522      -0.66514813      -0.37446503      -0.45842259 
+O       3.28946304       2.39049879       4.95556002      -1.32354343      -0.03595768      -1.28151483 
+O       8.53303462       2.50924526       4.40871843      -1.29923768      -1.56133912       2.36260471 
+O       3.85193573       7.44173287       1.98517825      -4.41658024       1.04770654      -1.41453416 
+O       8.33424034       7.84439547       1.59440322      -2.12781497      -2.83936879       3.16670310 
+O       3.74225012       2.64812750       2.10827334      -1.25035239      -1.96495736       0.65196411 
+O       8.76772982       2.50155080       2.13951607      -0.90475444      -0.38182738      -2.20276187 
+O       2.94280897       7.53737444       7.16817436       3.00543120       2.66738842       3.86393598 
+O       8.25295410       7.39307180       7.22787782      -0.07769986      -0.27412484      -1.02497506 
+O       3.53186332       2.66827697       7.47806969      -1.50495068      -0.67504856      -0.11983498 
+O       8.31177553       2.35274428       7.14964619      -0.05576597       0.63685020      -0.29844917 
+O       5.66612114       7.10446552      10.06378169       0.36330844       0.61579444       1.41347849 
+O       0.74008064       7.50818608      10.09791904       1.45111420       0.35369566       1.24756001 
+O       5.95416745       2.28818468      10.14785155      -1.22616077      -0.27847336      -0.22360403 
+O       0.72280196       2.52793044       9.98352797       1.03565617      -0.41469404       1.22238383 
+O       5.43519516       6.76411583       5.46194707       0.28432756       1.03105437       0.17126293 
+O       0.66895751       8.05792180       4.79669865      -0.74101982       0.19342700       0.17125317 
+O       5.48586220       1.94199343       4.92521590       1.93277629       2.04350541       1.07256698 
+O       0.73433650       2.71805385       5.01081324       1.20121603      -0.15841760      -1.12577819 
+O       5.90238153       7.26889981       2.69410660       6.22706357       3.61241891      -0.76404493 
+O       1.00798917       7.57186826       2.40716124      -0.20135387       0.57809129      -2.02988211 
+O       6.32724353       2.31561188       2.19841885      -0.82864974      -0.13684178       1.37917701 
+O       1.09355286       2.59522724       2.42930680      -0.50349817      -0.38518027      -1.87869516 
+O       5.87123187       7.56791080       7.74332778      -3.59331233      -2.59733793      -1.75000738 
+O       0.58170144       7.22256133       7.44119843       0.77684184       0.73206169       0.50138450 
+O       5.95217525       2.23925848       7.57688018       0.68347267       1.43828271      -0.31196906 
+O       0.71546026       2.23038739       7.45024473       0.59208629       0.53185408       0.65101375 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290108.63926 pbc="T T T"
+Zr       0.60321385       0.71274123      10.15197950       0.43760646       2.36043214      -3.15021916 
+Zr       5.75210816       0.73654891       9.91596261       1.10678805       1.22057637      -0.88957884 
+Zr       0.40360602       6.06733920       9.85439986       3.47564896       2.44082114      -0.75452227 
+Zr       5.76058318       5.93582369       9.96984820      -0.44910825       1.23890171      -0.89434738 
+Zr       0.57110622       0.82546549       4.55284019      -0.52493620      -0.40981309      -1.74597456 
+Zr       5.59659994       0.97163517       4.51827150       2.30846206       2.25765975       1.94333996 
+Zr       0.29575335       6.23151377       4.84127675       3.99094731       0.30353771      -0.47229055 
+Zr       5.52784916       5.80907277       4.95603015      -1.45428433       0.14443298       0.11878952 
+Zr       0.48803114       3.83634818       2.30223377       5.81390161      -3.94062267      -4.78534824 
+Zr       5.59173662       3.42681340       2.09303530       2.36429240       0.30945510       1.63552201 
+Zr       0.56905005       8.40943686       2.05144945      -0.22401021       0.13537638       2.51226792 
+Zr       5.41857024       8.58106636       2.03772599      -0.25231432      -0.55844091       1.65837363 
+Zr       0.58727248       3.60792109       7.22840116       1.39270811       0.19923132       1.19975624 
+Zr       5.62290196       3.35281204       7.46113589      -0.07503522       0.03727526      -0.17308081 
+Zr       0.65832541       8.88719433       7.37385077       0.44687841      -6.78523220       0.99982539 
+Zr       5.73397233       8.56758568       7.01030365       0.30162983      -0.82318112       1.77018254 
+Zr       3.28163719       0.85654703       2.18037997      -3.62897100       3.34021331      -1.05358207 
+Zr       8.36092629       1.26727400       2.12473044      -1.39551134      -2.63120253       2.68400612 
+Zr       3.24553451       5.88488955       1.99100573      -1.15685189       0.92032074       3.78064159 
+Zr       7.98567617       6.05778937       2.27769370       0.66891495      -1.66860343       0.40855056 
+Zr       3.21636512       0.70143635       7.29282032       0.77654478       1.72741753       2.16391367 
+Zr       8.26677884       1.23269218       7.35217322      -1.70921620      -6.33541432       2.52030699 
+Zr       3.01784582       5.91492643       7.46962586      -0.75218689       5.36485570      -1.99102028 
+Zr       8.36267687       6.54880514       7.35050851      -1.94043287      -3.07237104       0.15048535 
+Zr       3.23424478       3.31668471       9.75959167      -1.39468980      -0.70343678       1.83273075 
+Zr       8.34260222       3.56261231       9.90205869      -2.39861764      -0.32311329       0.98104850 
+Zr       3.20454198       8.25842278       9.92604218      -1.68186350       3.63030661      -2.12189107 
+Zr       7.93953831       8.39362178      10.29406717       2.50544469       3.38865992      -5.08035837 
+Zr       3.09925583       3.48468059       4.95320129       0.71757136       1.43984891      -0.15955979 
+Zr       8.04335128       3.52119374       4.87275770      -1.41174850      -0.31398418      -0.60424607 
+Zr       3.13864598       8.74502544       4.78251955       1.69314710      -4.33696508       3.67378599 
+Zr       8.03038056       8.56907674       4.80941181       2.60286437       1.81814075      -3.13695753 
+O       2.07017193       1.91542149       0.20523431       0.86916776       2.41663832       0.85970169 
+O       7.02114577       2.08237743       0.94019488      -1.67428441       0.08429337      -3.17043821 
+O       1.84232048       7.47871960       0.74253524      -0.75734348       0.12743577       1.51921436 
+O       6.99872151       7.03489515       0.85090111      -1.87680946       0.48016882       2.44113524 
+O       1.85426754       2.15871595       5.52325155      -2.15403476      -0.31327794      -0.17881446 
+O       6.61047624       2.01158010       5.94239861       3.41303968       0.88027170       1.18165260 
+O       1.76622680       7.30194955       6.01912174       0.74774814       0.33723706      -0.75597484 
+O       6.71772402       6.90729209       6.07046622       3.98519160       3.80513753       0.38238079 
+O       1.40349071       1.43545796       2.73502354       1.00617397       2.73331116       1.28681602 
+O       6.81013613       2.53671827       3.29916691       0.51191895       0.95489181       2.06111452 
+O       1.12428863       6.69576065       2.94377857       0.37225986       1.56734525       0.76765433 
+O       6.57428210       7.87642109       3.49167594       0.06481579      -2.23686702       0.01326980 
+O       1.77507119       2.18501529       7.98190498      -0.46540474       2.18716755       0.02317798 
+O       6.86222965       2.26239422       8.77955371       0.73058612      -0.31144703      -1.05851465 
+O       1.75355228       7.43677980       8.79853106      -1.78069641      -0.66572706      -3.02584315 
+O       6.79975633       7.39166877       8.85545865       0.21118400       0.28265540      -2.01392443 
+O       4.47626352       2.38090150       1.10522701      -3.27921037      -3.19658373      -2.80787158 
+O       9.41066460       2.57213993       1.15095491       1.61118201       1.81584521      -1.26595027 
+O       4.22728836       7.24168675       0.91912212       3.75739087       2.15362164       2.29518947 
+O       9.44175643       7.47386857       0.85670619      -0.49849829      -0.77479864       0.27786936 
+O       4.38442455       2.26542336       6.36078761      -2.53002806      -0.56873343      -0.80884203 
+O       8.86401819       2.79421393       6.66952165       3.54186460       3.53383067      -1.82797339 
+O       4.35860236       7.39371758       6.21614664      -0.57013126      -1.57242679      -0.51620291 
+O       9.59155311       7.71688077       6.09773552      -2.69274030      -1.52146543      -0.18469440 
+O       4.25880798       2.32041357       3.66805198      -1.10378527      -0.83082616      -0.66870188 
+O       9.31207902       2.33222481       3.64120594       1.44526401      -0.08595930       2.63150695 
+O       3.79641391       7.48037001       3.52329854       1.17520282      -1.88551035      -2.10832344 
+O       8.94616046       7.03763005       3.72121559      -0.36411215       1.37707152      -0.29169001 
+O       4.21441751       1.74844313       8.88696133       1.35284522       0.28383873       0.86071621 
+O       9.54094099       2.35900163       9.04096723       0.10896047      -0.16814720      -1.43447084 
+O       4.12448223       6.89884915       8.99250611       1.56177947      -1.90084220      -2.07028468 
+O       9.34251345       7.69897656       8.53800434       0.20365455      -0.40059550       2.13337582 
+O       1.82063115       5.20583674       0.94448958      -3.11217056      -4.36371782      -2.19612918 
+O       6.58673511       4.76408621       1.15578423       4.09673484       0.56461508      -0.38247740 
+O       1.50892229       9.91561603       1.19915524       2.91443041      -1.91591521       0.76400700 
+O       6.77917436       9.59729080       0.90108164      -1.50897007       0.12652429      -0.05375660 
+O       1.73532291       4.85292034       5.98717362      -2.03967872      -1.95650895       1.44842861 
+O       6.56673299       4.67254694       6.37575297       0.89784425      -0.94076896      -2.02775494 
+O       1.76236280       9.91312671       6.28227344       2.84804802       2.34944446      -3.98664678 
+O       6.88598184       9.69550675       5.81238314      -0.78802208       0.38745380       1.78402317 
+O       2.13126851       4.56869011       3.48287886       0.85022204      -1.92354518      -0.84315351 
+O       7.24689594       4.93625593       3.83019324      -0.66761950       1.92490674      -0.35177862 
+O       1.72645073       9.43758802       3.82188875      -2.27674086       1.01243886      -2.50987763 
+O       6.91525055       0.25161076       3.35503593       0.93466322      -2.31753446      -0.10815180 
+O       1.81235667       4.87618619       8.55759075      -4.32332182      -2.37366133       2.60427419 
+O       6.76212550       4.77834278       8.79155765       0.90103010      -1.40677630      -0.21213937 
+O       2.15148149       9.90400884       8.85550109       0.57277997      -0.74375599       0.66290269 
+O       7.18463266       9.86225025       8.64551982      -0.55776366       0.88284301       0.77857956 
+O       4.39872485       4.92767356       0.58507801      -3.62623769      -4.04918908      -0.01727623 
+O       9.34396132       5.13524666       0.65922913      -1.34436562      -1.72525602       1.56643478 
+O       4.20397723       9.83720696       0.83819483       0.45983262      -0.13938750      -1.86671731 
+O       9.21493300       0.01485165       0.80335791      -1.07817886      -1.67891449      -1.28878533 
+O       4.12642480       4.85297534       6.25014602       2.00949434      -0.56715582      -5.93710291 
+O       9.08759353       5.11154990       5.84297341       0.67820461       0.20189611       0.25536086 
+O       4.48639495       9.80592828       5.79983686      -1.05364682       2.15994434       0.30683581 
+O       9.38218096      10.02291919       5.87047304      -0.40742583       2.06627413       0.56090662 
+O       4.96049921       5.01592276       3.14868177      -2.76902969       1.97698842       1.70238708 
+O       9.68202422       4.70422269       3.43045883      -4.69644057       3.29401351       3.94048223 
+O       4.47577561       9.90450574       3.41722183      -2.76781329      -1.69084339      -1.90914901 
+O       9.44901119       9.86909548       3.19369914      -0.12213817      -1.63613658       1.12644496 
+O       3.95147454       4.37020290       8.21104385       2.86206471      -1.98330311       2.83035076 
+O       9.30223884       4.96277326       8.33601075       1.55934805      -0.37289642       1.79394379 
+O       4.51813731       9.33521115       8.29987315      -0.66595821       1.90205472       2.32278177 
+O      10.05741989       0.06305494       8.30935215      -4.85589837       3.97323268       1.67594305 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.25754 pbc="T T T"
+Zr       6.59094417       1.55188047       5.05132810      -1.18494174      -0.53704573       1.57350261 
+Zr       1.90617114       1.45117538       5.14623293      -3.02449129      -0.51989890      -0.42029645 
+Zr       6.71869025       6.22945491       5.13997785       1.67653620       0.52173910       0.37495290 
+Zr       1.49912866       6.49285264       5.15602685      -1.24021666      -0.59129790      -1.33281367 
+Zr       6.51362373       0.91693096      10.12682903      -0.06828521       3.98332755       1.67420371 
+Zr       1.44266434       1.57264693       0.06936927      -0.08578736      -3.11171472       0.96694845 
+Zr       6.63312117       6.50351951       9.98317969       3.35812506      -1.49332560       0.13349657 
+Zr       1.07206684       6.64418721       0.04959635       1.31987166      -1.40838862      -3.23839870 
+Zr       6.63473980       3.69557064       7.86256321      -4.18690400       4.78910423      -3.40790385 
+Zr       1.50473487       4.12687508       7.56339902      -0.47707794      -0.44486953       0.25148863 
+Zr       6.41776826       9.23619125       7.22661912       0.34343564      -2.80735177       2.71866072 
+Zr       1.67256177       8.94376512       7.84942894      -1.03767833      -1.49248769      -2.57991804 
+Zr       6.58216344       3.77817832       2.28175999      -0.50652632      -0.09928375      -0.68316825 
+Zr       1.31862444       3.87465769       2.31113551       0.98790136       2.75645875       6.09570617 
+Zr       6.54157122       8.82930193       2.66122133       1.03295100       0.50737724      -2.05267665 
+Zr       1.46781644       8.98721736       2.45301664      -2.51200977       3.28380818       1.37274309 
+Zr       9.14218191       1.50637083       7.89456105       3.10316636      -1.84361422      -2.28278753 
+Zr       3.68765137       1.42469818       7.85611570       2.23701206      -3.73111114      -0.57521008 
+Zr       9.08931390       6.64248531       7.68921883       1.70561950      -2.08558961      -2.50406941 
+Zr       4.19962928       6.48420860       7.48809496       2.05467074      -0.95251930       3.16516332 
+Zr       9.24208740       1.32458404       2.71904868       1.59773632       0.14942819      -1.01929944 
+Zr       4.34016827       1.27837733       2.43574991      -3.56062444       0.72790750      -0.22120874 
+Zr       8.82988138       6.31862462       2.67818819       0.97766820       0.37557241      -1.44141333 
+Zr       3.65744347       6.23348406       2.16281975       3.27977222      -2.65251216       4.38296217 
+Zr       9.23124060       3.79532323       5.28361637      -0.02357863       2.54313347      -1.35680900 
+Zr       4.12601088       4.22281299       5.09915378       0.32477008      -4.92520048      -2.20859762 
+Zr       9.16529748       9.02350461       4.93656928       1.31753227      -0.18851787       0.15791379 
+Zr       4.16888304       9.10417518       4.87112921      -2.48955115      -4.03201118       3.84150718 
+Zr       8.88871804       3.64853023      10.21434631       0.15410529       3.26806055       2.80362516 
+Zr       4.00800048       4.03776343      10.06125004       2.31501119      -2.33216694       2.34342782 
+Zr       8.86644851       9.13824230      10.26637213       3.45878083      -1.06722728       1.07217245 
+Zr       4.01423903       8.85594776       0.19980447      -1.27841505       1.22435517      -3.07540581 
+O       7.68010999       2.56367999       6.66086557       2.50651966      -2.00593501      -0.00657315 
+O       2.92346290       2.61805752       6.68986838      -1.94455210       1.76976387      -1.61750045 
+O       8.19150882       7.64568797       6.03982674      -0.26209327      -1.17183241       2.23489493 
+O       3.11288801       7.73176051       6.71904407      -1.88940808       1.16627373      -2.19891005 
+O       7.99206638       2.40404845       1.61380350       1.01575605       2.26155147      -0.78236846 
+O       2.70178330       2.76101929       1.76676169       3.18144969      -2.36053114      -2.67051501 
+O       7.87610767       7.63390919       1.19083790      -0.24889675       0.17239663       1.06510676 
+O       2.69108875       7.70648581       1.51952210      -0.12444555       0.42035161      -2.68492033 
+O       7.46829527       2.71170137       9.18540684       2.92795304      -3.44731214       2.71584073 
+O       2.55871106       2.40439059       9.16282862      -0.64989665       3.90266841       1.42717439 
+O       8.12933589       7.73635536       9.01225729      -2.40457422       0.92063391       0.16633942 
+O       2.92224401       7.40973983       9.16536718       0.50201647       1.07947326       1.67046255 
+O       8.02642686       2.60272450       4.30621980      -1.00167308       0.73912568      -2.42421798 
+O       2.43473587       2.94977767       4.05000745       2.43718861      -0.23944774       0.93593126 
+O       7.60547641       7.60137089       3.74094383      -1.52244940       0.38021889       0.58666916 
+O       2.26617352       8.05088961       4.02035412       1.11359622      -1.52877008       1.02464338 
+O       0.48395682       2.91309138       6.27700091      -0.02285787      -2.47855060       0.09216719 
+O       5.19868389       2.69365489       6.09218570       0.63613845       1.58180088       0.09108127 
+O       0.44265289       7.85656586       6.13368400      -0.01323020       1.07926541       0.61728202 
+O       5.70961104       7.81747356       5.85667129      -1.42298575       0.60624366       0.12131810 
+O       0.31120048       2.91957248       1.12393095      -3.50548002      -1.08517055      -3.60725285 
+O       5.73339426       2.46409567       0.83358004      -2.63545326       1.66634139       1.47244146 
+O       0.20251380       8.08101316       0.94493594       0.07198231       0.90981478       0.51023306 
+O       5.53573460       7.60650078       0.64878959      -3.42617281       2.49978413       2.33675325 
+O       0.13855437       2.95544221       8.73700761      -1.40879574       0.30666112       1.28799376 
+O       4.91850209       2.50711496       8.91426786       2.41540861       1.36637774      -0.80684835 
+O       0.25962293       7.80382201       8.83421228       1.03245800       2.86679355       0.42610854 
+O       5.75453162       7.52410363       8.50389585      -1.18822727       0.63298743      -1.86341046 
+O       0.21571376       2.60054448       3.68916993      -0.04826814       1.49455485      -0.17118913 
+O       5.33695039       2.48626342       3.51749163       0.88209747       1.98560581       0.87486124 
+O       9.90250742       7.83626759       3.33354927       1.39366233       0.75994171       0.55869363 
+O       4.90264316       7.98743849       3.17286833      -0.48270831      -0.34155684      -0.49058629 
+O       7.87432466       5.11126258       6.69569313      -0.55923546       0.28927832      -2.19546298 
+O       2.74154596       5.01657990       6.05674677      -1.42293191       3.32960609       1.53845692 
+O       7.62324547      10.07364320       5.94428779       1.26917436       0.77142073       1.21556745 
+O       2.97739850       0.05177757       6.22376794      -2.14437885      -0.24124879       0.54074134 
+O       7.41663889       4.73170453       0.70828243       0.32487579       0.77834263       1.06996047 
+O       2.40952279       5.05168924       0.64964181       0.20020832       1.17986972       1.39569331 
+O       7.93239704       0.09547236       1.19397994      -1.15257463      -1.69374371      -1.46792652 
+O       2.74344030       0.16554173       1.13755112       2.00309816      -0.68965453       0.56182751 
+O       8.11345549       5.29885990       8.96264408       1.00790135      -1.86555908       0.24043369 
+O       3.40715413       4.80000253       8.50383871      -2.82823786       0.94743400      -2.73404076 
+O       7.89177708       0.12466759       8.65815025      -1.59406967      -0.35365427      -0.11854496 
+O       2.38461844      10.15098047       9.16825218       1.68667237       0.02089976      -0.69617570 
+O       7.66505530       5.00298056       3.78477052      -0.94503470      -0.16799553      -0.82221808 
+O       2.36612142       5.33754824       3.54891082       1.68329258       1.48556725      -2.11313718 
+O       8.00628480       0.28401664       3.82988499      -1.37768029      -3.18184000      -1.58063460 
+O       3.11418163      10.11687828       3.64540243      -2.13938194       4.07257842      -2.91907243 
+O       0.10112076       5.32487553       6.17110860       1.59182017       0.70690934       3.44958842 
+O       5.42596927       5.27016682       6.25750687      -1.80969363      -0.54491966       2.64202823 
+O       0.46696830       0.28355375       6.77020736      -1.55118163       0.38717661       0.76826329 
+O       5.09282909       0.29236182       6.73371364       1.90820675      -0.33283627      -1.45495810 
+O       9.78604519       5.46102275       0.99265634       1.70677089      -0.76833046      -0.21046101 
+O       5.14095580       5.08153795       1.42588848      -1.73180591      -0.77496000      -1.23948676 
+O       0.32647963       0.35960030       1.34197374      -0.74612338      -0.69666825       3.00016690 
+O       5.48281435       0.14449834       1.36155791      -0.85215150      -3.77535035      -0.14067845 
+O       0.74956331       5.59102869       8.59925547      -0.22760254      -0.99156355       1.09763723 
+O       5.52553374       5.11004065       9.09093216       0.10076074      -0.77600496       0.10634347 
+O      10.09052767       0.56730747       9.44783370      -0.64739701       0.46351995      -1.17622335 
+O       5.30054631      10.07338260       9.12174262      -1.64032902      -2.55692230       0.41334789 
+O      10.05853599       5.30820470       4.03579347       0.62292496      -0.20424050      -2.21113832 
+O       5.06515827       5.40593879       3.85221928       0.52807821       0.55993315      -0.64836287 
+O       0.54847460       0.10116677       3.97113339      -0.01075579      -0.46935730       0.46019524 
+O       5.44190020       0.09831768       4.06302669       3.26414455       1.36865215      -2.19193112 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.21773 pbc="T T T"
+Zr       5.01089316       8.86260430       6.13055445      -1.26437879       2.17166288       0.24420983 
+Zr      10.14818426       8.89322369       6.10342060       1.42246106      -1.24768154       0.32496355 
+Zr       4.90080058       3.87281508       6.57814828       0.80543816       1.61770375       0.37037218 
+Zr       0.23363565       3.74827406       6.08655836      -2.30118796       2.97560306       1.18784298 
+Zr       5.14150572       9.27063144       1.24540473       0.76338442      -1.90169034       0.53519341 
+Zr       9.99928748       9.27956128       0.91911537       0.20363902      -5.49794529      -2.87615828 
+Zr       5.38112726       3.91523900       0.88870481      -0.00420727       0.10759530      -1.04752759 
+Zr       0.11007912       3.98103529       0.89919110       0.61400800      -1.39353180       1.65706836 
+Zr       4.85710738       1.10352665       8.95206007       1.11703263      -0.19497805      -1.36324398 
+Zr      10.11089588       1.47064258       8.82736199       1.18533875      -2.53611323      -1.79176438 
+Zr       4.95940858       6.59157596       9.04290232       1.78206651      -1.62798751      -0.00283331 
+Zr       0.08619668       6.40532847       8.76690317      -1.10022974      -1.53202403      -1.26484770 
+Zr       5.42056931       1.59241863       3.65183427      -1.84493935      -0.58339767      -1.09268139 
+Zr      10.08523944       1.14602709       3.51971254       1.65221111       2.55817052       1.64862175 
+Zr       5.30344842       6.39742944       3.71105360      -2.52705566       2.84037402       3.36715935 
+Zr      10.13148370       6.31216294       3.50718347       0.72038300      -1.14797324       4.67834199 
+Zr       7.50522713       9.17917354       8.73708877      -0.43910016      -0.69987514       0.78403398 
+Zr       2.35119222       8.90072970       8.68918572       2.42592453       2.66785197       1.69714959 
+Zr       7.65249947       3.50302087       8.42411055       1.46482463       6.35714327       2.14853289 
+Zr       2.49130502       3.63969210       9.04105195       2.69904462       2.25752161      -1.01608901 
+Zr       7.73598364       9.10026522       3.73484973      -1.17448839      -4.46543041       1.82491270 
+Zr       2.38285419       8.69998951       3.56219533       6.08634138       0.76356117       5.24054339 
+Zr       7.59334795       3.97538098       3.75827908       1.51671887       0.75214004       1.94059957 
+Zr       2.71183138       4.06143976       3.49229620       0.89796928       0.24988570       1.69284846 
+Zr       7.49443269       1.32842906       6.25232820       1.42188100      -0.94412422      -0.39508840 
+Zr       2.65712722       1.42872036       6.05263293      -0.61771888      -2.65988905       0.83888279 
+Zr       7.55271499       6.49877549       6.44343841       2.12788356      -0.85566027       0.51771843 
+Zr       2.72672144       6.25822086       6.33351467      -1.10595550       0.06942783      -0.45081645 
+Zr       7.66879331       1.54878358       0.98992741       1.39058171      -0.79142846      -2.03770367 
+Zr       2.61574997       1.20874094       1.34272071       0.29194017       3.02980012      -1.30713389 
+Zr       7.78242504       6.47795533       1.07933846      -1.68436876       0.24037411      -1.77346491 
+Zr       2.40261398       6.61569436       1.06456954       0.51280792      -1.19320694       2.28124754 
+O       6.02801967       9.99686505       7.52151019       1.62863310       2.45011011       1.19283014 
+O       1.07623829      10.08306190       7.25938356       1.31500463       1.37627033       1.42130455 
+O       6.07733563       5.01522077       8.00805489       0.44052064      -0.27877859      -2.00074824 
+O       0.99913914       5.16136052       7.35565279       2.59625424       0.52467241      -1.17169266 
+O       6.68571832       0.36999763       2.31837731      -3.65398813      -1.79502516       1.02254364 
+O       0.90690906       0.30885484       1.96107513       3.32199218       1.41107769       1.71908611 
+O       6.15507316       5.22722064       2.56235952       2.51000154      -2.85483007      -2.16031976 
+O       1.16242544       5.24018747       2.28415420       1.34678967      -0.60506565      -2.03198824 
+O       6.44443453       0.19592959      10.17191566      -1.49809924       1.32452281      -0.85158161 
+O       1.31135704       0.03986319       9.78011508      -1.23104703       2.59821975       1.90153388 
+O       6.62024538       5.19800203       0.08394399       2.98808483       3.35123928      -0.43078497 
+O       1.49921390       5.13378242       9.88871574      -0.74076307       2.69104473       2.04294967 
+O       6.55966386      10.08024291       4.94295697       0.07031857       1.92446279      -0.49052529 
+O       1.64570278       9.95624661       4.76425747      -0.96825740       3.02912122       0.17510702 
+O       6.65437502       5.18394463       5.06316889      -0.38774341       0.29191118      -0.39220522 
+O       1.64461585       5.15721689       4.73593817      -1.04308433      -0.86637191       1.62480193 
+O       8.64613642       0.23011147       7.64306797      -0.20723257       0.18948766       0.91570484 
+O       3.73958011       9.82118521       7.44349332      -2.99139008       3.77721060       2.09874582 
+O       8.90464240       4.89202631       7.52674591      -2.55010933       2.97741546       0.95132142 
+O       3.50739057       5.03164612       7.84179930       0.50274888       1.20907906      -1.74022784 
+O       8.87616034       9.94844865       2.46207339       1.75308986       1.18378671      -0.06808033 
+O       3.87941886       0.21403552       2.69377865      -0.55107065       1.40008884      -1.19164918 
+O       9.17885607       4.75008128       2.61508349      -2.71916025       0.47643453      -0.38207110 
+O       3.54172165       5.75324815       3.00940213      -0.19178950      -0.70452235      -2.71308355 
+O       8.80934676       0.19785836      10.19772204       0.81650947       1.38464165      -0.82736840 
+O       3.75265849       0.08207045      10.27879275       0.40571535      -0.73433558       1.02684259 
+O       9.18836957       5.25817187      10.34010926      -0.87230114       2.52918922      -0.63483678 
+O       4.24220916       5.26663729       0.03260431      -3.09059297      -0.29458044       0.90346740 
+O       9.08781715       0.13611604       5.26913405      -0.89424094       0.33107987      -3.60053676 
+O       4.36775795       0.83204369       5.21537140      -0.07942371      -2.41347517       0.38470690 
+O       9.19042166       5.11095362       5.10562012      -0.14641962      -0.27992831      -1.35354505 
+O       4.10142442       5.24671645       5.24107005       1.44103998       0.81131489       1.10791499 
+O       6.40278278       2.35731807       7.57733228      -2.40093631      -1.66074370      -1.88907527 
+O       1.37732257       2.55244212       7.86199567       0.34904684      -0.45654185      -1.86397815 
+O       6.58707668       7.69534371       7.84801163       0.75378544      -1.92240703      -0.53706618 
+O       1.58395127       7.53813474       7.78546730      -1.70387227      -4.06086648      -3.81032958 
+O       6.85199628       2.62539250       2.33943058      -0.62618040       2.81193690       1.98456755 
+O       1.62559872       2.54655471       2.63181492       0.44745360      -0.44542964      -0.48100679 
+O       6.71297756       7.72525948       2.56937778      -1.40408308       0.66447868      -0.10413681 
+O       1.39446361       8.07128506       2.22816831      -4.61942863      -3.91583429      -5.03118282 
+O       6.75988744       2.86951648      10.13237811      -3.04522012      -1.70722511       0.98050876 
+O       1.46208437       2.76652585      10.32485261      -3.13345767      -3.53418423       2.66090219 
+O       5.68370489       7.98531629      10.25054081       0.45801409      -0.29817968       0.70259628 
+O       0.82758984       7.86386830       9.99615085      -0.60859829      -1.27692757       2.10018220 
+O       6.14416073       2.87395539       5.05025651       0.47500493      -1.41680315       0.13593936 
+O       1.10931836       2.24049761       5.04514721      -0.41140331       0.38331335      -0.47197904 
+O       6.19977848       7.55616102       5.38504075       1.04397765      -1.56259482      -2.23178287 
+O       1.16095073       7.63411953       5.05116830       0.10288711      -1.27580805      -1.01193737 
+O       9.04314717       2.61272718       7.28188438      -0.07477460      -2.79029704      -0.63895637 
+O       3.93207304       2.69514733       7.97925904       1.49446101      -2.36658063      -3.26627733 
+O       9.05645131       7.72595196       7.33412281      -0.24617708      -0.99591709       1.89357064 
+O       4.21184729       7.58137202       7.49506075      -2.13690399      -1.34553055      -0.90792313 
+O       9.38072373       2.15745362       1.90683568       0.11591994       0.84620719       0.33818074 
+O       4.37759018       3.04097176       2.31878274      -2.34390634      -2.16728400       5.08355817 
+O       9.14373135       7.40486361       2.25242934       0.28112254       1.05785315      -1.50641539 
+O       3.84147919       7.92941098       2.22595579       1.76505866       0.45560836      -1.01526650 
+O       8.93539343       2.70704221       9.70631801       1.94140884       0.13376886       2.04646683 
+O       3.82973615       2.69406901       0.06811007       0.41445757      -1.82698777      -0.71063122 
+O       8.21820221       8.01173616      10.18385565       1.40024387      -2.39295717       1.68008027 
+O       3.38047034       7.50031928      10.15134778       0.26647664       2.61386106      -4.00827777 
+O       8.58555580       2.48621962       4.91794075       0.18583018       0.40176533      -2.55989708 
+O       3.58804790       2.99298067       5.21719924      -2.39967474      -0.37534000      -0.46379314 
+O       8.71739283       7.48603538       4.85419409      -0.66911107       1.47699781      -0.46569873 
+O       3.69898296       7.66968192       4.85346923      -0.02966045       1.14730346       0.36055280 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290115.43413 pbc="T T T"
+Zr       2.39803213       4.17483454       8.30401126      -0.33788811      -0.76822557       1.06113540 
+Zr       7.53007078       4.15361672       8.45361730       0.16813799      -0.77761116       2.46179092 
+Zr       2.60192692       9.47852014       8.56374371      -4.01900544      -0.59752297       0.26888842 
+Zr       7.60899146       9.24219406       8.46057077      -1.42833292       0.88109411       0.06073564 
+Zr       2.18404828       4.12668551       3.31332902       3.27253756       0.24407512      -2.61107827 
+Zr       7.35467200       3.92016066       3.01147335       0.48615791       4.18277352       2.47001556 
+Zr       2.20150927       9.31269199       3.26249110       2.02793852      -0.66531259       0.78913534 
+Zr       7.44782735       9.00828935       3.45505858       1.31863653       2.18582335      -1.04921958 
+Zr       2.40768182       6.51790926       0.62306677      -1.59223920       1.64161564       2.47508220 
+Zr       7.35378594       6.51659017       0.86115251       1.03406183       2.01141253      -0.95968299 
+Zr       2.05179567       1.56699824       0.59216267       4.90993213       3.74538081       1.33600707 
+Zr       7.29233529       1.31172514       0.92899478      -1.28911465       2.08693294      -2.71203832 
+Zr       2.48578324       6.90082008       5.68509252      -1.09332629      -0.95337192       0.87366952 
+Zr       7.84169890       6.49445975       5.94763043      -0.55081343      -2.43773379      -3.12943862 
+Zr       2.40527151       1.43972271       5.76100839      -0.24051936       4.30781072       2.58285783 
+Zr       6.92831404       1.92645478       5.75001582       4.77689389      -0.66612902       0.13901503 
+Zr       4.60658918       4.17538848       0.69743328       3.46719490      -4.08387838       2.14156616 
+Zr       9.91833383       4.06495117       0.82725471       0.37888244       0.88929771      -2.73056106 
+Zr       4.97967733       9.19771923       0.71197465      -1.87415994      -0.47171208       0.90050758 
+Zr       9.92263978       9.29257205       0.57305785      -0.05805035      -1.49307745       0.89880981 
+Zr       4.88431493       4.46212524       6.12174104      -1.97092037       0.20208927      -3.21172380 
+Zr      10.10167138       3.90679574       6.03613736      -1.49036651       1.57548152      -1.37182228 
+Zr       5.01173571       9.26861208       5.87012880      -1.02455139      -0.50367538       0.78572069 
+Zr      10.12782690       9.19021954       5.87123714      -2.45520681       0.89025125      -0.61620180 
+Zr       5.02915613       6.81139340       8.63279293      -0.57469538       0.45507772      -0.13834646 
+Zr       9.94183923       6.90293885       8.63698362       2.13870300      -1.59881832      -1.46967634 
+Zr       5.10438054       1.51157747       8.50731711      -0.32726488       2.19678248       2.98160956 
+Zr       9.86381556       1.72146032       8.40510865       0.73202779      -1.99742887       0.10667611 
+Zr       4.66773204       6.96410606       3.15767763       2.74692872      -2.15668697       1.18121243 
+Zr       9.97838137       6.63581646       3.28977812      -0.43565623       0.73676617       0.54913173 
+Zr       4.79887029       1.85137119       3.25171732      -1.19718618      -1.58289795      -1.08386867 
+Zr       9.95580499       1.49905435       3.26476139      -2.84860790       0.29262587       0.62726633 
+O       3.82110601       5.46217706      10.13502537      -1.40573035       1.93466836      -5.15295582 
+O       8.91042532       5.26605796       9.76504070      -1.45224952       2.23150775      -0.00372904 
+O       3.62551564       0.33539095       9.85849921       0.91122952       1.60627608       0.89510357 
+O       8.52321630       0.62634210       9.76999911       0.56413872      -2.45397853       0.55966324 
+O       4.04535830       5.82869035       4.57764655      -0.65346665      -2.63838855       2.24889554 
+O       9.22177991       5.22563115       4.66239070       0.35374898      -0.36397460       0.15372335 
+O       3.26921656       0.13164396       4.67777050       3.09614722       0.29531860      -1.84001206 
+O       8.61628595       0.12140571       4.65228281      -0.03617117       0.54316161      -0.40740549 
+O       3.54829643       5.35693561       2.13291098       0.94448922       1.17121716       0.81611588 
+O       8.85968156       5.40722926       2.01426179      -1.63040875      -0.41349210      -0.48883419 
+O       3.95794353       0.41202497       2.00651518      -3.30173248      -1.05266958       0.63911941 
+O       8.68069263       0.48950229       1.99203449       3.26580981      -1.39301182       1.77697173 
+O       3.87214965       5.91207436       7.13375584      -0.95092082       0.09497842       1.52415542 
+O       9.24205459       5.52707257       7.14733368      -1.46240774      -1.36829409       1.19296473 
+O       3.98378379       0.59066000       7.18248426      -0.03177460       1.59486909      -0.70816200 
+O       9.14580641       0.05778908       7.41940592      -0.25787913       0.60475508       0.46801417 
+O       6.16718111       5.45218129       9.67786033       1.52471017      -1.01911681      -2.25607432 
+O       1.37532154       5.73836300       9.37932218      -1.20084232      -0.26923201      -1.17780989 
+O       6.16716153       0.13941339       9.95773370       0.25787939       1.68891838      -2.94705612 
+O       1.03372651       0.56570547       9.72426769      -1.72694958      -0.39483220      -1.01635040 
+O       6.77789164       5.86284715       4.14313826       0.15547059      -1.29595812      -0.31323165 
+O       1.61465362       5.84264981       4.09752668       0.08649659      -0.70538051       0.02634327 
+O       6.02563707       0.57778295       4.60840774      -1.14204859       0.51558292       0.26367523 
+O       0.97227485       0.40208931       4.52742088      -0.83703097       1.42832341      -1.32101618 
+O       6.15438048       5.30231345       1.71450383       0.08208937      -0.98738711       1.81364675 
+O       1.28001403       5.08889068       1.78286886      -1.62672129       0.73458087      -0.84708810 
+O       6.10677122       0.08139449       2.00981536       2.17150322       0.67233295       1.95918329 
+O       1.13521759       0.38144959       2.07367346      -0.64121639      -1.63121041      -1.29117457 
+O       6.34532447       5.55690338       6.93806043       0.82217600      -0.65051797       2.01080065 
+O       1.56377070       4.83682847       6.55747130       0.65317543       1.92340903       0.79601956 
+O       6.54243151       0.57375993       7.34679297      -0.09181399      -0.79754331       0.10821689 
+O       1.47203437       0.02030731       6.80435424       0.27026630       0.36647622       2.27891925 
+O       3.48752040       7.83107321       9.77794252       1.74861009       1.41369271      -0.88138854 
+O       8.80640519       7.86981928      10.01146575      -1.86833813       1.21943823      -1.31764564 
+O       3.69376866       2.98942130       9.65879455       1.23030805      -1.15030991      -1.12985698 
+O       8.97300641       2.95848739       9.40498175      -0.66884737       1.20699398       0.44940690 
+O       3.61861952       8.18277977       4.52226466       0.69782529      -1.97286935       0.43343244 
+O       8.71387971       7.69460551       4.71095184       1.35414521       1.47916154      -1.83044211 
+O       3.62891660       2.77893588       4.57764123       1.25941062       0.21417163      -1.14462898 
+O       8.60388819       2.78662040       4.52124309       0.60369459      -1.00329826      -1.86971485 
+O       3.46679192       7.90888614       2.02692562      -2.29391678       1.52614862      -1.03872427 
+O       8.50499277       8.13646550       2.03348175       0.10840829      -0.81782287       0.33950668 
+O       3.57143308       2.82933672       1.83636696      -1.45940907       0.77805591       0.78786978 
+O       8.62821495       2.85229572       1.74511916      -1.15790716      -0.15292295       0.62383787 
+O       3.45265122       8.55735590       7.28686917       2.70355509      -4.58421200      -4.45290200 
+O       8.46981201       7.90784275       7.23351692       0.95987757       0.80791756       2.03883687 
+O       3.51066792       3.19986805       7.00186083       1.32242696      -0.07814570      -0.37333320 
+O       8.63558628       2.74967417       6.97292473      -0.17745284       0.30086270       1.42025046 
+O       6.24868769       7.94701579       9.84870396       0.66248242      -0.39533201      -0.08541805 
+O       1.01884266       8.39688713       9.40521241      -0.91609110      -0.45756211       0.66431767 
+O       6.57861528       2.76253549       9.88716572      -0.91484518       1.01934191      -2.30478114 
+O       1.29930085       3.07305601       9.80946427      -1.27066955       0.28549371       1.33688554 
+O       6.10063510       8.18399542       4.51862931      -1.68189092      -0.53164527       1.35657673 
+O       1.04708638       8.02853917       4.46011459       0.94304327       1.87961961      -1.91309333 
+O       6.10319232       3.28571590       4.65851180      -1.24505728       0.15106448      -1.28493054 
+O       1.40062507       3.12097954       4.75658123      -3.17287131      -2.80589395       0.48351954 
+O       6.01961043       7.91001511       1.98200389       0.20914239      -1.68645248       0.32235140 
+O       0.54695422       7.46364169       1.51458712       2.07226459       1.79224089       0.01404036 
+O       6.07696255       2.80815849       1.92242996       0.63196283      -0.61623701       1.53662273 
+O       0.93432887       2.80722940       1.97862811       0.67656716      -2.04088072       2.00123092 
+O       6.03470550       8.07739194       7.30961233      -0.21662857       1.12494832      -0.29920152 
+O       0.95461193       7.79535082       6.83021055       0.66017736      -3.44170836       1.87380595 
+O       5.93465324       3.14534509       7.18462846       1.55657546      -1.97860127       1.62422975 
+O       1.32327453       2.45418053       7.40513166      -1.71664597       0.77214587      -0.74846770 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.78812 pbc="T T T"
+Zr       3.07976997       5.23137934       8.21490496      -2.02912921      -2.42636178      -1.09346620 
+Zr       7.93538610       5.04809427       7.86235692       1.99370134       2.25705408       0.29584901 
+Zr       3.05458568      10.01297305       7.89105269      -0.49831626       1.33173266       1.60052927 
+Zr       7.73429528       0.05167517       8.03160977       3.18943331       1.08234376       1.39725440 
+Zr       3.02803166       4.98179396       2.90426990       0.67676222       1.78728597      -2.41660196 
+Zr       7.63019360       5.01788835       2.84953153       0.82663125       0.48733658       0.20322150 
+Zr       2.98538581       9.89050713       2.89036482       0.61524348       0.95875406      -3.20872954 
+Zr       7.76604018      10.06871721       2.97876465       2.50906057       1.40792866       1.45768006 
+Zr       2.61514337       7.54905469       0.16203054       3.52479085      -0.01540807       2.20183154 
+Zr       8.04694136       7.51610846       0.42101398      -0.65053295       1.00306141      -2.12016394 
+Zr       2.60490765       2.67322993       0.28470575       1.38087233      -2.63941798      -1.50626955 
+Zr       7.73763887       2.20574972       0.54978224       0.60073034       4.97179129      -2.50382416 
+Zr       2.81156462       7.26568297       5.39972028       0.95764619      -1.98887585       1.42839446 
+Zr       7.97317874       7.72645698       5.46757826       5.73736731      -0.50792455       2.85657617 
+Zr       2.94853808       2.65435110       5.76465719      -2.65194039      -1.12198114      -1.89391914 
+Zr       7.87535362       2.61349871       5.51829915       2.53597848      -1.99817136      -0.60233361 
+Zr       5.17051214       4.90250767       0.27349975       7.78865721      -0.60264839       3.03524803 
+Zr       0.19361904       4.71323496       0.44715601      -0.09536041       5.62019214      -1.47867738 
+Zr       5.16919922      10.07130745       0.14736164       2.48223884      -1.37456567       1.16182336 
+Zr       0.34574377       0.21952602       0.00021150       0.69910349      -1.06261383       0.48890310 
+Zr       5.49413433       5.04393259       5.74355671       0.36234876       1.62050453      -6.58418380 
+Zr       0.27844858       5.03539320       5.26588335      -0.99509089      -0.62563830       2.81912693 
+Zr       5.11366338      10.09336832       5.34326197       3.23887782       0.41484664       1.74642949 
+Zr       0.65947030      10.00429343       5.23462199      -4.34824966      -2.00237739       3.19474267 
+Zr       5.65532360       7.41722748       7.98186355       1.45384148       1.17007673       1.49675989 
+Zr       0.58534459       7.81698222       8.02369544      -3.79222725      -0.98266983      -1.38334884 
+Zr       5.58779598       2.68486989       8.16384242      -1.22489942      -1.72611093       0.16937901 
+Zr       0.26347956       2.71366912       8.04694999       1.00683122      -1.51964131      -1.30896029 
+Zr       5.61925978       7.56475930       2.96368131      -2.12299040      -0.24846417      -0.39634552 
+Zr       0.38810955       7.64750984       2.76289163      -2.90180492      -0.64555270      -1.64751257 
+Zr       5.32426338       2.41337457       2.81462610      -1.83654142      -0.13873448       1.98467795 
+Zr       0.26683710       2.42813024       2.91839771       0.29600547      -0.99265165       3.07434649 
+O       4.36074486       6.15492092       9.66889220      -4.87143534       6.13543529      -4.97529077 
+O       9.70741182       6.91810891       9.75581930      -0.61275391      -0.93838893      -0.47497943 
+O       3.91360554       1.21323593       9.96612367       0.72867647       0.55861402      -2.34180748 
+O       9.23168431       1.87960391       9.66349423       2.21591941      -1.83025713       0.59677456 
+O       4.43847251       5.79196184       4.28015944      -1.04341236       2.28654510      -0.47197965 
+O       9.54340684       6.48469545       4.42207901      -0.88229078       3.10819148      -2.93118020 
+O       3.91010200       1.02470004       4.21038092      -1.73708572       0.54638642       1.33637854 
+O       9.28877488       1.15545737       4.46295765      -2.08784996       1.90560940       0.60624579 
+O       3.98738597       6.47287281       1.98576035       0.42738870       0.39644973       0.08915084 
+O       9.21640281       6.47864494       1.71283145      -0.21756628      -1.66036108       1.91832778 
+O       4.24802548       1.09576409       1.86491616      -1.33574445       0.43572873       0.44533324 
+O       9.00369809       1.41362568       1.93838541       0.10627519      -1.13865074       0.02404594 
+O       4.40824133       6.17221434       6.88321206      -3.55989752       4.01265218       3.05971429 
+O       9.15705563       6.26668487       6.79946181      -1.12901404      -0.21824072       2.27257392 
+O       3.91641891       1.53217998       7.14175248       1.28783216      -1.22553895       0.04300379 
+O       8.90066868       1.40647559       7.19702194       0.36259546       1.44010865      -0.65110644 
+O       6.78688281       6.32653823       9.31180341       1.41850062      -0.24153980      -1.06064855 
+O       1.86885309       6.65684770       9.03161427       1.77096216      -0.96597802      -0.80491080 
+O       6.66245500       1.21142559       9.34632364      -1.33338796       1.45870522      -0.30647802 
+O       1.89599147       1.49274807       9.00022519      -2.65585449       1.27455533       0.27796941 
+O       6.93243699       6.60474235       4.35189526      -1.40851470      -3.50740280      -4.88367537 
+O       1.82099156       5.82720502       4.15225393       0.05799007       1.39742700       0.24129094 
+O       6.39469697       1.27190119       4.16067100       2.15215195       0.29515700      -0.87028735 
+O       1.38051297       0.71090528       3.71163073       1.65032916       0.97342169      -2.22511216 
+O       6.44019192       6.42469942       1.54765444       1.99971432      -2.27360318      -0.31278275 
+O       1.81659750       6.01971303       1.31159926      -1.98107356       1.05967109      -0.58032098 
+O       6.48632331       1.15246614       1.40901276      -1.26675158      -3.27796569       2.40852513 
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+O       6.74960564       6.32562651       6.56161511      -0.02516016      -0.57596930       1.71701923 
+O       1.30593031       6.19086977       6.54136844       4.08757232       1.87957537       0.50123247 
+O       6.35089510       1.28885823       6.79101602       0.25542109      -0.39224914      -0.67404276 
+O       1.43609269       1.08047887       6.53392739       1.20263777       0.85873113       0.07008132 
+O       4.41721643       8.49333180       8.98569666      -2.46988688       2.83290112       3.34331211 
+O       9.80211640       9.27529315       8.87950420      -3.04494073       1.71102936      -0.53264304 
+O       4.19064852       3.84035246       9.31201059      -0.96827820      -2.57859115      -2.36512654 
+O       9.39334007       4.22640496       8.94608465      -0.28647769       0.91085210       1.34216958 
+O       4.17442773       8.69121500       4.19954904      -0.94939895      -0.90080555      -0.64879491 
+O       9.26055547       8.91408722       3.82857391      -0.06421456      -0.44518189      -1.10988020 
+O       3.61138179       3.45130670       3.96251537       1.88252865      -1.85365841       0.04353541 
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+O       9.24713784       9.06174476       1.14386760       0.53992017       0.42279912       0.88387276 
+O       3.87001225       4.00471897       1.26999368      -2.38747821      -3.35210766       2.65482529 
+O       8.86281999       3.96329644       1.47733497       0.48441782      -1.32795998      -0.72762657 
+O       4.41782874       8.91471639       6.80177030       0.26758086       0.53314630      -2.24715642 
+O       9.47786151       8.77751196       6.39501444       1.41553565       0.69010013      -0.34278920 
+O       4.16123411       3.94176025       6.64469544       1.04021933      -1.03414220       1.29801959 
+O       9.32848981       3.80234345       6.57209028      -1.59600077      -1.14716178      -0.19049182 
+O       6.99266655       8.98175743       9.68675281      -0.40931063       0.23490647      -0.14778621 
+O       1.89510370       9.30065063       9.33862611       0.62637688      -2.04123421       0.94797290 
+O       6.66729126       3.87878902       9.39324104       0.39638524      -0.96940423       0.00568705 
+O       1.74700468       4.09052603       9.43703862      -1.03092847      -0.77377845       2.29266455 
+O       6.75450609       8.90039605       4.55914753      -2.06065047       3.09031231      -1.49294487 
+O       1.67830942       8.27108222       4.15699439       0.35721296       3.09295932       0.04873728 
+O       6.64218601       3.94361088       4.20182297      -2.08550075      -1.11632459       0.44234647 
+O       1.07851963       3.22635163       4.58463605       1.04615149      -1.06482482      -0.98104220 
+O       6.90877570       8.81325603       1.91041688      -1.01724910      -1.33977116       0.31255149 
+O       1.70494525       8.75614632       1.28962180      -1.28798570      -1.21974724       2.90597506 
+O       6.33660518       3.53344675       1.62989932       1.39482722       1.76347020       0.30506031 
+O       1.40408510       3.75249205       1.79428826      -0.30403044      -1.88216748       0.06086554 
+O       7.02595640       8.68297056       7.11797207      -1.99687239      -2.33008650      -1.93742340 
+O       1.96134596       8.71962707       6.78032128      -0.41230738      -0.60047016      -1.86318636 
+O       6.55360319       3.82246736       6.75859532       4.11545629      -2.63043481       2.88460130 
+O       1.93963785       3.76196380       7.07979246      -2.33613730       0.37104002       0.92252520 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290106.01277 pbc="T T T"
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+Zr       8.39318755       6.07360536       7.60407876       1.95339703       1.88850738      -1.98528412 
+Zr       3.58933256       0.98831542       7.51436713      -0.90184545       4.03989415       1.92422153 
+Zr       8.69122738       1.00481281       7.42541653      -0.79854570       2.05522211       1.04791165 
+Zr       3.46576188       6.21498109       2.22739201       1.87712104      -1.76697844      -1.34076122 
+Zr       8.69040902       6.37984951       2.30440239      -4.70527539      -1.85980043       4.59625964 
+Zr       3.46238431       0.83745923       2.30655364      -0.01237822       3.41851697       2.16987349 
+Zr       9.07284999       1.42908010       2.52043820      -4.08952190       2.80901980      -2.82509259 
+Zr       3.33579974       8.61132526      10.04417858       1.99404084      -0.07557205      -0.04550579 
+Zr       8.26636571       8.72412577      10.28685234       3.03193868      -0.34358349      -1.04222774 
+Zr       3.42524315       3.28403150      10.08234025      -2.53957056       3.61279226       0.95882703 
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+Zr       3.84278611       8.77226041       4.90129136      -1.89974331       1.65851969       1.14242879 
+Zr       8.60786810       9.01632720       4.94517645      -1.47314276      -1.24231218      -3.20446206 
+Zr       3.55623448       3.69582428       4.65587544       0.70241525      -0.56283467       1.17520305 
+Zr       8.63358569       3.71871386       5.01773705       0.03123554       2.03104228      -0.23577747 
+Zr       5.91720099       6.23007212      10.09682443       1.11098694       0.59325858       0.17988297 
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+Zr       1.05761211       6.25264838       5.14311332      -4.53753239       4.26599482      -4.79340366 
+Zr       6.09631145       1.54240822       4.96604324       1.36902135      -2.30922883      -2.36731235 
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+Zr       6.23038498       8.83238670       7.61028659      -3.46025752       3.15466728       3.41463090 
+Zr       1.05264034       8.75442768       7.23457777      -1.46693465       1.73547610       3.88481900 
+Zr       5.91613407       3.87409523       7.49791208       2.03850178      -0.66366489      -0.79964434 
+Zr       0.95901412       3.79176408       7.51255547      -0.52282277      -3.57968826       2.44513567 
+Zr       6.09627041       8.78803249       2.40242269      -0.18675738       0.15386159       0.92726895 
+Zr       1.04280833       8.60324761       2.55974083       0.37063796       3.68138305      -0.08406455 
+Zr       6.13905766       3.42476893       2.10579461       1.41060545       2.47457946       0.05969284 
+Zr       1.11938131       3.69250429       2.22150742       2.08330399       1.64104103      -2.07047502 
+O       4.61748347       7.70645914       8.55791401       2.16142983      -0.68009487      -0.93715554 
+O       9.80539447       7.19659655       8.82232643       1.10197840       2.27314982      -0.69945243 
+O       4.65364873       2.36667094       9.01962926       3.57294003      -0.90050888      -7.38449034 
+O       9.90259680       2.20982929       8.54314203      -0.06716967       1.44391906       1.25673226 
+O       4.77998612       7.47102662       3.65165338       0.59783611       0.30147365      -3.88461764 
+O       9.86671565       7.88852620       3.68643172      -1.10924881      -0.96614219       0.80594207 
+O       4.82455427       2.21997582       3.31464863       1.77142774       0.92225909       0.91377624 
+O      10.06430132       2.95554178       3.55956270       0.65136260      -1.01394819       1.10680078 
+O       4.67441008       7.31439954       0.74919708      -0.36094402       1.27795920       1.07429798 
+O       9.72012824       7.45033714       0.86810169      -1.69780960       5.05812896       0.92902714 
+O       5.02103079       2.40607919       0.75478432       0.18120627      -0.94890015       3.59031441 
+O       9.85721601       2.63724383       0.86103738       3.61001244      -0.71446981       0.72526342 
+O       4.46529901       7.39285494       5.95752881       0.41637699       0.57763644       1.84135272 
+O       9.94348964       7.21526564       6.50551670       0.30274692       1.81881002      -2.68355464 
+O       5.04642039       2.70181526       5.99043059      -1.64746140      -0.13905537       0.34837962 
+O       9.70424413       2.09028881       6.08409161       3.30510757       1.69628979      -1.86963504 
+O       7.47709351       7.50154427       8.94891327      -2.40414278       0.71438710       1.34561781 
+O       2.67887559       6.81044766       9.31617919      -1.77195256       4.14038828       2.07369452 
+O       7.09393513       2.37770762       8.44009820       1.87379615      -0.08754339       0.86690166 
+O       2.22547553       2.22962487       8.84526672      -2.07084867       0.56657683       0.81619921 
+O       7.38354182       7.82184492       3.78678948      -0.21393806       1.67260473       1.19005894 
+O       2.23541761       7.68075724       4.09501547      -0.71306042      -1.40476063      -0.33460263 
+O       7.50402636       2.82150494       3.68874366      -2.07837925      -1.07543093      -2.44339970 
+O       2.62279011       2.36919215       3.66715727      -3.96594245      -0.14489562       0.01801916 
+O       7.26809820       7.32387432       1.21743173      -0.88644611       0.51117185      -0.86093585 
+O       2.06866886       7.56701837       1.33647963       1.61695488      -3.29549433      -0.85873173 
+O       7.52938292       2.11701491       0.86410967      -0.10935527      -0.01518132       0.80916192 
+O       2.46595887       2.36964251       1.17673584      -1.85448239      -1.57229106       0.31877396 
+O       6.96271719       7.47939775       6.62574236       3.12908296      -4.02071360      -4.08440487 
+O       2.30713343       7.42280572       6.91012582      -0.66314239      -0.73431102      -2.04422552 
+O       7.52638833       2.36095280       5.99622719      -1.14857157      -1.18039669       2.33309649 
+O       2.63623209       2.55988371       6.27291984      -1.63156579       0.49700281       0.58463199 
+O       5.04699715      10.14046341       9.14705962      -2.59044387      -3.03586093      -0.81795150 
+O       9.86128708       9.88827874       9.02705922       1.92115001      -0.88946692      -0.65953267 
+O       4.86729669       5.01848166       8.86821726      -0.09959740      -1.06654449      -1.11820156 
+O      10.05997644       4.89174225       9.10765617      -2.40047714      -2.43818991       0.73558696 
+O       4.98207797      10.10092595       3.86882570       0.94092432      -1.13845051      -0.98765390 
+O       9.83473870       0.22477330       3.74623242       1.64326012      -1.96276585       1.71702716 
+O       4.62962960       4.84349965       3.47186036      -0.76859552       0.42519557       0.06510019 
+O       9.42629716       5.49773715       4.36800302       2.02015380       0.72477352      -0.14616212 
+O       3.96578503       9.43067224       1.50056383       4.06307817      -1.46121683       0.28346677 
+O       9.66020018       0.05241345       1.33863888       1.04004773      -1.50895499      -1.82373986 
+O       5.17568289       5.00881100       1.01492270       0.87376832      -1.51032824       1.36876812 
+O       0.02552806       5.55290064       1.77882576       5.29449702      -4.65054849      -1.56859012 
+O       4.93113623       0.12940981       6.49928374       2.18879017      -2.40292322      -1.95293511 
+O      10.03647046       9.94359232       6.09735336      -0.82546217      -1.98990964       1.93606034 
+O       4.85354939       5.00182726       6.03482470      -3.66166689      -0.52640960       2.24786869 
+O       9.32520360       4.45756056       6.75704484       3.45419705       0.03966964       2.15234333 
+O       7.57182091      10.02639577       8.69835091      -2.26249616      -0.58969571       0.58832261 
+O       2.37665094      10.02468172       8.65061068      -1.83855992      -3.54033009       0.82038186 
+O       7.34312241       4.96022471       8.72840621      -1.92468115      -2.33932902       2.98826469 
+O       2.20055960       4.78929964       8.77851922       0.94634594      -2.29262399      -3.20671860 
+O       7.60225614       0.41836991       3.07100031      -3.84083704      -3.53219575       2.14569773 
+O       2.29442349       9.95595725       3.75504751      -0.82092090       0.37254009      -2.64351732 
+O       7.03924827       5.38401421       3.59590212       0.96859173      -0.73340195      -1.66502200 
+O       1.99566203       5.10720091       3.22714958       0.36556541       0.08713439       2.74551011 
+O       6.81953159       9.71603555       0.75279668      -0.93951344       0.52342173       0.13360252 
+O       1.95306654       9.81217955       0.77269448      -1.24896320       1.53837874       0.55658021 
+O       7.99075959       4.51979089       1.18233222      -1.00259143       1.06783064      -0.78339905 
+O       2.63170578       4.82526871       0.70228604      -1.60306831       1.84327611       3.17141917 
+O       7.35025980      10.05498756       6.25524033       0.52507328      -1.04118271      -2.21697097 
+O       2.43569559       0.10407794       6.08783001      -1.31018420      -2.68116305       0.20636986 
+O       7.16268811       4.87957262       6.22043861      -0.77288307       1.33150064      -0.28148293 
+O       1.74292448       4.85784727       6.02693758       3.78560858      -2.36036114       1.15454527 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.22637 pbc="T T T"
+Zr       0.53532285       1.33393521       9.98627463       0.74280713       1.40918196      -0.01212238 
+Zr       5.92389984       1.24731213       9.89281968      -0.70857574      -0.75564237       0.48853939 
+Zr       0.48116630       5.99170489      10.15286453      -3.73088494       1.47178358       2.26910541 
+Zr       5.51571283       6.19272819       9.75104237       1.37549713       3.31957469      -0.85632714 
+Zr       1.02373608       1.10898629       4.61369091      -2.83399029      -1.65506214       0.20670576 
+Zr       5.71686952       1.10904860       4.85097076      -2.01789489       1.62162416      -0.87620207 
+Zr       0.68497934       6.24698945       4.49752128      -1.09434207       0.58195200      -1.76338317 
+Zr       5.81529462       6.22926327       4.40547074      -0.26884564       1.93321417       0.60213226 
+Zr       0.76108093       3.48106770       2.28810856      -2.00196410       0.46617037      -2.77573057 
+Zr       5.89769989       3.78558032       2.10748394      -0.91555593       0.35503798      -2.10995426 
+Zr       0.70530206       8.98179754       1.87252503      -1.87561250      -1.45473871       0.37161914 
+Zr       5.58686040       8.75476853       1.62384633      -2.49835820      -5.05197386       4.52913933 
+Zr       1.06120453       3.71360280       7.38893424      -6.34945551      -1.99483938      -1.09041067 
+Zr       5.95181998       4.03279078       7.40120579      -0.86920091      -0.24978505      -0.65269494 
+Zr       0.66967124       8.90570430       7.38368974       0.49387837       2.92104954      -0.07075320 
+Zr       5.86144075       8.83141953       7.20127713      -3.36819985      -4.34234841       2.99139791 
+Zr       3.23865959       0.96751434       2.05460818       2.00564985       1.90325814      -1.96548711 
+Zr       8.00847048       1.25714875       2.25316446       3.50184661      -0.84676697       1.20513108 
+Zr       3.05549211       6.46274801       1.78148524      -0.31965269      -1.71772929       0.24598894 
+Zr       8.13729404       6.36154572       1.83179094       1.10843664       0.92379989      -0.67418487 
+Zr       3.48310852       1.36828499       7.28359262      -1.78048605       0.22038001       0.47285798 
+Zr       8.18317087       1.15923507       6.93521818       2.87479437       2.40223951       3.26787325 
+Zr       2.93558202       6.07664815       6.80470885       2.73629251       3.10885811       1.59652026 
+Zr       8.58407563       6.43399347       7.43024004      -1.86673598       0.41286846       0.40845975 
+Zr       3.29525756       3.85845182       9.87445590      -1.62530081      -3.08287114       4.33120059 
+Zr       8.31648246       3.66267792       9.86155093       2.09007951       0.63391527       4.52769234 
+Zr       3.06322963       8.89042672       9.57924083       2.25792300       1.31577787       0.38943668 
+Zr       8.33055349       8.98370720       9.89453966       0.56448200      -1.10055770       0.62433672 
+Zr       3.34011081       3.62921611       4.54385831       0.26848310      -0.47015922      -0.59373011 
+Zr       8.40643474       4.13082769       4.67637373      -0.58159027      -1.99062718      -0.44722096 
+Zr       3.44411641       8.71601060       4.52369891      -0.67044737       1.95720445      -0.80461488 
+Zr       8.23702397       8.91609844       4.61482128       1.32297904      -0.85662682      -2.17083850 
+O       1.94167340       2.57903076       0.87844415       0.09114432      -2.50976007      -1.18661886 
+O       6.99796000       2.27811821       0.96498570      -1.14113318       0.43671111      -1.74374684 
+O       1.85533190       7.61714069       0.54257852       0.47763348       0.16024158      -1.18306296 
+O       6.86128035       7.35103561       0.46192449       1.28723850       2.12838299       0.38226150 
+O       1.95576655       2.23481694       5.95674049       1.28073072       0.62288044      -1.16220787 
+O       7.16418036       2.32052746       5.71583125      -0.34144725       1.45737301       0.48106894 
+O       2.23504598       7.46554173       5.29892194      -1.10927418      -4.49148376       2.08045430 
+O       7.39209286       7.46873837       5.62470631      -0.00881046       0.10343411       2.42533862 
+O       2.14698680       2.26373452       3.15915730      -1.97867990      -0.48514289       2.66539814 
+O       7.19660612       2.90167254       3.30424352      -0.66199835      -1.34571112      -0.36814627 
+O       1.57119858       7.26449501       2.94145540      -0.93198287       0.18882331       0.07856303 
+O       6.59878860       7.60713045       3.19129222       0.53304961       2.56312142      -1.53923970 
+O       2.35590389       2.72161437       8.32057709       3.31578356      -0.41624564       2.02435557 
+O       7.22071695       2.73397248       8.63344030      -0.82231719      -0.13735340      -2.12012248 
+O       2.25130977       7.84317356       8.13998306      -1.64599779      -1.39363839      -2.20770355 
+O       7.43797271       8.09792471       8.40990320      -1.49583277      -1.40441403      -3.66202430 
+O       4.52952224       2.66860953       0.98942651      -0.07514445      -0.38506682      -0.73814636 
+O       9.35956600       2.50413788       0.91231406       0.38117540      -2.49032155       2.09661770 
+O       4.39017194       7.61684633       0.58459624      -2.05926973      -0.46362050      -0.40260437 
+O       9.46975259       7.69671263       0.99052939       0.14769172       0.08736195       0.24163765 
+O       4.71089518       2.56074907       6.17604242       0.37398181      -0.46977306      -1.20105573 
+O       9.67631462       2.40643793       6.90441942       0.93668807       1.20962116       0.59266115 
+O       4.68827641       7.58574239       5.57022015       1.58124280      -0.29391379       3.22349660 
+O       0.04390817       7.17892550       6.38636209      -0.12237674       1.17097179      -0.14929167 
+O       4.34479242       2.23506854       3.47832571       2.37634311      -0.34864753       1.52472431 
+O       9.53758146       2.29556522       4.07535777       0.85144331       0.89428489      -1.23361985 
+O       4.16968874       7.39480837       3.25123099      -0.00088884      -1.20994145      -1.19205784 
+O       9.13745380       7.32193715       3.50661273       1.15162589       0.30395481       2.24268083 
+O       4.78891088       2.34072093       8.72279028      -2.33403799       2.30934338      -1.37827455 
+O       0.26774458       3.28406230       9.37251292      -1.30758726      -0.66475011      -0.93942763 
+O       4.56597629       7.57553117       8.51433880       0.68632079       0.27358157      -0.89265847 
+O       9.67557948       7.56958497       9.11696606       0.54590205       2.06170528      -3.74143122 
+O       1.66778765       4.92089421       0.90573411       3.97495978       0.43865004       0.58973475 
+O       6.90736005       4.96576907       0.56063654       0.40303631      -2.64225994       0.22381613 
+O       1.98184164      10.12194989       0.55327970      -1.86318566      -0.38348174       2.50173059 
+O       6.68207077       9.90137628       0.85164138       6.55688661       4.25617906      -2.43917076 
+O       1.88620758       4.68552718       5.71977077       0.68000357       1.93866864       0.37622839 
+O       6.74726449       5.15471767       5.87904610       2.40445986      -2.37316538      -0.50095189 
+O       1.67774843       9.68750753       5.75515958       0.61167411       0.05533601       0.43752992 
+O       6.87166450      10.02367471       6.20984021       0.42952379       0.75844778      -3.39296018 
+O       1.95835954       4.62339924       3.23164064       2.92351648       2.57217465       2.93501443 
+O       7.10744454       5.31623689       3.07881399      -0.35487966      -3.12812048       2.86257897 
+O       2.04685497       9.85735700       3.21159247       0.42068463       0.46584001       0.34084896 
+O       6.98017499       0.06724492       3.72721885       1.99010288       0.65686346      -1.40729080 
+O       1.56627019       5.34507324       8.71024446       3.56092711      -1.30556989      -5.44734732 
+O       6.76253645       5.70355452       8.37138331      -1.30017944      -2.08047942      -2.04661984 
+O       1.83169847       0.35655913       8.53723598       0.61656172      -1.45029085      -0.58375886 
+O       7.31203249       0.31759180       8.62456746      -2.76693678      -0.15647667       1.77690085 
+O       4.60745329       5.13952158       0.58869825      -3.68760937      -1.26277719       3.65051535 
+O       9.48152376       4.93727811       1.09589438      -0.78276452       1.28278893      -1.04850161 
+O       4.34278427       0.06028708       0.57547115      -0.29119576       0.29413709      -0.77688907 
+O       9.28296096      10.13812199       0.88823446       1.71250619       2.06929225      -0.41091497 
+O       4.49683063       4.82039805       6.18055815      -3.08645404       2.21439943      -1.89589363 
+O       9.60021690       4.78861532       6.11922210      -1.36874017       1.76689348      -0.12708305 
+O       4.24493250      10.09790785       5.85206415       1.38767075       0.90116843      -0.86023108 
+O       9.43999531       0.12491003       5.83324908      -0.61362794      -2.52830461      -0.14333391 
+O       4.67430915       4.82478385       3.41409396      -1.06077350      -0.71187888       0.63532078 
+O       9.70840262       4.83432660       3.35385689      -0.80580989       0.37663603       2.26964118 
+O       4.76728518       9.82457510       3.08754019      -2.28464492       1.80902799       1.45363438 
+O       9.66125301      10.04518653       3.27038720       0.16346107      -0.12052444       0.14142530 
+O       4.19670218       4.88678267       8.60305341       1.31415057       1.31105462      -2.95190397 
+O       8.83770033       5.20477422       8.92444522       2.80740779       1.34547573      -1.46721311 
+O       4.40504194      10.12241838       8.27621592       2.72288526      -2.98559046       1.38447390 
+O       9.62367256       0.23306877       8.63085349      -0.36088853      -2.23428428      -0.76162964 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290104.38447 pbc="T T T"
+Zr       0.76637169       1.09974873      10.08978971      -4.21986522      -2.24546203      -3.16072056 
+Zr       5.93727363       0.99578866       9.97034181      -2.28571098      -0.67724553       2.33125520 
+Zr       0.52011413       6.07198837       9.95391612       1.59917439       0.03203136       4.22831189 
+Zr       5.78731270       5.89794015       9.91171680      -4.30333129       1.58192937      -1.29936566 
+Zr       0.66902910       0.55163214       4.68234821      -0.25810269       1.89385926      -2.06823022 
+Zr       5.80257228       1.21737657       4.54672492      -1.71932240      -2.97741241       2.62484252 
+Zr       0.27571083       6.40316158       4.91790684       1.56939276       0.62189748      -1.92766743 
+Zr       5.62515665       6.16499759       4.73819982       0.02264394      -3.25143048       1.20447913 
+Zr       0.41009152       3.89255714       2.38564872       0.87502852      -3.48645411      -0.79423398 
+Zr       5.72511448       3.20953591       2.18840905      -3.70414323       3.95151170      -1.59749961 
+Zr       0.68516321       8.50827188       1.84645758      -1.51721409       0.82780360       0.11190886 
+Zr       5.42913009       8.53694740       2.02403137      -3.25559061       1.36774300      -2.40093847 
+Zr       0.77868825       3.28254205       7.17453876      -0.61512473       1.25773224       1.49423226 
+Zr       5.77576852       3.38056493       7.28572361      -0.71138597       3.58981446       0.17164674 
+Zr       0.58741784       9.14296172       7.49312046       3.81485525      -1.91068996      -4.59952212 
+Zr       5.60685980       8.64016661       7.10053244      -1.19553866      -2.53703406       2.47713277 
+Zr       2.99661884       1.01989723       1.98074065       1.18145709      -1.47651356       1.87052390 
+Zr       8.61561412       1.41024430       2.40112420      -1.63549516      -2.30739882      -2.29567757 
+Zr       3.06446385       6.05551775       2.14630738       1.35668194      -0.96869829      -4.09182136 
+Zr       7.81494711       6.28956378       2.15549617       3.02651372      -0.17934386      -0.97890504 
+Zr       3.43180949       0.94421677       7.38404330      -1.91564185      -2.40370629      -2.81627944 
+Zr       7.97025871       0.96728637       7.45948294       3.39082054       2.28571839      -1.58999753 
+Zr       2.94374459       5.86909307       7.33828691       1.29922307       0.80740001       1.79500152 
+Zr       8.55121547       6.72249140       7.33698480      -2.60090185       1.29436866       3.23126147 
+Zr       3.18950376       3.30908208       9.76197140       3.70357713       3.46743300       3.37828368 
+Zr       8.20720574       3.64680893      10.00558154       1.73221167       0.38198953      -0.11213220 
+Zr       3.13216728       8.42089801       9.60916048       2.34766139      -1.67858391       1.00814493 
+Zr       8.03188975       8.77987571       9.95142001       3.18950157      -4.44703566       4.04698992 
+Zr       3.25154450       3.72018716       4.75538772      -1.47889597      -1.00276269      -1.67120293 
+Zr       8.27509800       3.50785980       4.92897273      -1.33269106       2.82240219      -0.20625452 
+Zr       3.25665490       8.56415240       4.82221316       0.12948172       1.70788018      -1.27017808 
+Zr       7.85405379       8.67847567       4.46601023       2.94355800       0.93901970       1.13006231 
+O       1.97605440       2.18137073       0.60334055       3.38487390       0.58212796       1.31517845 
+O       7.18883366       2.28646069       0.89176934       0.11994481      -0.50869381      -0.63306432 
+O       1.91049274       7.44107355       0.44050662      -2.27348199      -2.51593172      -0.28577206 
+O       6.78148906       7.49089668       0.83430148      -0.26974678      -2.29619540      -0.80347716 
+O       1.50788925       2.20824389       5.64126573       2.54267282       0.06400673       1.33771738 
+O       7.15743298       2.11996227       6.10731959      -2.68410692      -0.23039358      -1.63420925 
+O       2.04402637       7.25608731       5.61777526      -2.11182472      -2.41469154      -1.59970317 
+O       7.05790696       7.64046644       5.88290933       0.37621141      -3.28092281       0.02204558 
+O       1.77889312       2.24523806       3.21507984       0.66939718      -2.45667288      -1.08282974 
+O       6.88446578       2.56821987       3.47566010       4.13368434      -0.92214113       2.80054668 
+O       1.52616196       7.05450286       2.85307544      -1.73301213      -1.59380494       1.71646144 
+O       6.48656503       7.50779245       3.49515790       1.40323275       3.89618011      -1.91524048 
+O       2.36241136       2.57576433       8.27501450      -4.13787442      -4.86940887      -5.36656503 
+O       6.95957238       2.50843830       8.69769322      -0.99784557      -1.49082804       0.30550839 
+O       1.97024485       7.57374200       7.78696720      -0.02457205       0.53908180       3.38765276 
+O       6.87575534       7.49677388       8.36246652       1.94228330       0.20524209       1.98458875 
+O       4.69333821       2.16362486       0.88912509      -2.57133760      -1.21464733      -1.10766231 
+O       9.76352138       2.36243040       0.99920759      -0.67985030       2.34444028       1.73628277 
+O       4.29085253       7.22279962       0.63912080       2.13543703       0.69803975       2.27994121 
+O       9.31731360       7.43639879       0.76437609       0.98380205       1.13795291      -0.39857168 
+O       4.39779950       2.33660198       5.95801532       0.20945413       0.40722168       1.26935845 
+O       9.44959359       2.72420482       6.21387557      -0.77919615       1.20415762       2.48497715 
+O       4.54948557       7.40688646       5.97940490      -1.07893751       0.61648079      -0.72312659 
+O       9.50185948       7.99432616       6.03438118       0.94569114      -0.65576297      -0.93195562 
+O       4.44375031       1.98575022       3.42227436      -0.55466142       2.12169877      -0.44233758 
+O       9.63278312       2.17209499       3.88221950      -1.29569830       1.09686413      -0.97527247 
+O       4.25418003       7.00316119       3.34886815      -0.80180748       2.50552463       0.79803291 
+O       9.16860512       7.65567593       3.35017430      -0.21450600      -2.71859314       1.17845230 
+O       4.46117675       1.80647891       8.68174906       3.01114121       1.97903998       1.55027766 
+O       9.54517176       2.66177077       8.91541628       1.11180284      -0.04461738       0.14467582 
+O       4.41576492       6.74415724       8.52544830      -0.93014814       2.27361264       0.75728720 
+O       9.71402154       8.05382368       8.65894110      -2.65034784      -3.06328340       1.73128046 
+O       1.21356620       4.57747581       0.90015632       1.42953517       2.42660629      -2.84090065 
+O       6.65895790       4.67098540       1.27223536       0.26029725       2.74784245      -2.45115424 
+O       2.06944876       9.64886399       0.92894914      -2.59845572       3.12949014       1.46082552 
+O       6.77048773       9.74875708       0.78908744      -0.88260403       1.31600956       2.20194175 
+O       1.46438789       4.75479928       6.07930758       0.30821057       0.35571888      -1.00663816 
+O       6.64951895       4.46911133       5.78684206      -1.24920326       0.27208040       1.47336065 
+O       2.05437172       9.85666725       5.90882434      -0.59326794      -0.25455806       2.15018221 
+O       6.85489724       9.85588856       6.40484697       1.67765251       2.33372067      -2.19444770 
+O       2.21060151       4.56452085       3.05775459       0.65018907      -0.06124165       3.49472498 
+O       7.21168248       5.49643729       3.74880204      -0.01315487      -2.21777614       0.85149588 
+O       1.76899303       9.28242127       3.45057350      -0.86793005       2.08814787       0.97644389 
+O       7.06890013       0.05545741       3.33106970      -1.74869496       0.45803827       0.55213166 
+O       1.96372912       4.67863193       8.86500156      -1.21711854       2.96067194      -1.28472684 
+O       6.86505762       4.90740896       8.67849315       2.81699224      -0.89355463       0.85406947 
+O       2.01082177       9.96707866       8.98254746      -0.01037528       1.81005304      -2.94600450 
+O       7.19669063      10.05004045       8.91262245      -1.13256806       2.04866275      -3.49446996 
+O       3.82542731       4.68535281       0.55431337       1.96566767       1.61303460       1.59759310 
+O       9.10000051       5.16424447       1.02484156      -0.80349865      -2.46282421      -0.86594180 
+O       4.17826455       9.74125370       0.48370917       2.93583226       1.90829196       2.55436888 
+O       9.47488608      10.12039556       0.44576521      -0.91453703      -1.72384471       0.06188609 
+O       4.13902631       5.05816961       5.88830779       0.03313777      -1.09206428      -1.01057733 
+O       9.03072181       5.53497549       6.04759838       0.60474677      -2.64845922      -1.62032927 
+O       4.45935119      10.07333059       5.80921961       0.36460668      -0.44510128       1.72350546 
+O       9.24066831       0.44897684       5.96090447       1.24661276      -3.01641293      -2.88092379 
+O       4.60054824       4.71631654       3.55038607       0.33814164      -2.11898629      -0.96576905 
+O       9.44880535       4.67375516       3.79231802       1.70795001       2.50088399       0.14513023 
+O       4.21183437       9.78594602       3.42587404       2.19729304      -0.66619995      -2.66709115 
+O       9.47442732       9.91830359       3.03756874       1.56237423      -0.08535217       1.02484587 
+O       4.54106881       4.59541415       8.34405873      -0.60038407      -3.30681049       0.30489811 
+O       9.62337426       5.26489558       8.65132262      -3.25511541      -0.54492399      -3.31494405 
+O       4.59388848       9.51191020       8.67481243       0.12294915       1.40932301      -3.11536517 
+O       9.75167494       0.37981524       8.15302322      -0.94878143       3.48368876       4.10795167 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290107.46136 pbc="T T T"
+Zr       4.17134166       7.68574682       7.08991142      -0.37239368      -1.75611719      -3.16652709 
+Zr       9.42257912       7.38075987       6.97420614      -1.15747740       0.45278568      -0.50668691 
+Zr       4.17500783       2.49402819       7.09254885       2.39110407       0.81050943      -3.85860045 
+Zr       9.72487364       2.55777618       7.20290258      -0.43900460      -1.39739392      -3.93654301 
+Zr       4.32114656       7.48835668       1.89115962       1.21924549      -2.48189939      -0.79356955 
+Zr       9.48586934       7.69249236       1.41129312      -2.12482106      -2.31006861       2.54017090 
+Zr       4.26629498       2.79716793       1.55001864       0.28411267      -4.23720577      -1.09600410 
+Zr       9.42603579       2.30757532       1.70735658      -1.33107492       1.11284398       1.17193961 
+Zr       4.53086914      10.10225638       9.68388818      -3.17116746       5.49492937      -2.39335716 
+Zr       9.61077454      10.08951910       9.73227842      -4.02327364       2.21793601      -4.48136223 
+Zr       4.07373051       4.92405489       9.37198286       3.03886400       1.47411645       2.34266475 
+Zr       9.39087586       5.08546282       9.77528810      -1.68202268       0.84242512      -3.68914980 
+Zr       4.07605143      10.06314286       4.16857362       4.85154823       7.29688763       4.90693694 
+Zr       9.05355825       9.92313374       4.18408107       3.02204783       2.41448674       2.36019618 
+Zr       4.38860288       5.07820566       4.39618089      -0.20444466      -1.86951414      -1.35009726 
+Zr       9.20043030       4.87539886       3.95765487       0.91092900       2.46209479       3.68161701 
+Zr       6.65192550       7.41240548       9.30163454       3.32330676      -1.07184369       1.35782939 
+Zr       2.20102601       7.72542010       9.50092026      -6.10586748      -1.69775055      -0.39018390 
+Zr       7.17520727       2.55901090       9.30678602      -2.77829743      -1.71975458       0.41631064 
+Zr       2.04102337       2.38695057       9.64342802      -4.15612047      -0.84584147      -3.94270543 
+Zr       6.49935638       7.82262654       4.43478177       1.72933419      -1.67149827      -0.26631452 
+Zr       1.79510608       7.58908232       4.28733012      -3.26666266      -0.85306240       0.87410101 
+Zr       6.56302246       2.52276413       4.21528681       0.90650020      -4.09769195      -0.09974076 
+Zr       1.88991094       2.26614832       4.48613961      -3.56552008       0.17455146      -0.82070444 
+Zr       6.66414374      10.09774455       6.95997294       2.68400233       2.54750635      -1.13742205 
+Zr       1.51299011       9.90615778       6.80402556      -0.93532831      -0.00754547      -1.09227145 
+Zr       7.12904556       4.85317243       6.83870560      -0.35400845      -0.29275507      -1.53891905 
+Zr       1.55541907       5.17086256       6.67819385       0.04870143      -4.22297708       0.87190355 
+Zr       6.82009023      10.00808078       1.56216907       0.52833024       3.20280913       0.86018378 
+Zr       1.95328792      10.13006540       1.90200975      -2.55221860       1.96003697       0.18673492 
+Zr       6.89267961       5.04231990       1.86866077      -0.57287298       1.64824017      -1.67960038 
+Zr       1.75865054       5.09702619       1.93377109      -0.31757138      -1.86108839      -1.46959009 
+O       5.45449711       8.65929201       8.20705440       0.94937444       1.67935411      -0.47568691 
+O       0.65485475       8.52345841       7.88708268      -1.08372279      -2.17959876       3.03028574 
+O       5.82836944       3.48253151       7.91267836      -1.81862960       0.81321641       0.86019351 
+O       0.81094468       3.61150402       8.17908776      -0.14794588      -1.04380266       2.66885536 
+O       5.40533411       8.82197808       2.92311035       2.64254401      -0.79331468       0.31911527 
+O       0.55342027       8.71050792       2.91556011       1.82681313      -0.79592509       1.00907460 
+O       5.41026551       3.73137860       2.73083931       3.00963637       1.46889705       3.32762011 
+O       0.35411305       3.67555644       2.97892006       1.60850333       1.06881795      -0.63876061 
+O       5.66570487       9.03806941       0.24920420       0.75355354      -5.48097663       1.87275247 
+O       0.26979708       9.30361005       0.83343961       3.19198550       0.81156208      -1.29544837 
+O       5.48500927       3.96821148       0.33676638      -0.43780688      -0.43056888      -2.32235972 
+O       0.52186147       4.12050067       0.32280133       2.09932185      -1.55416046       3.14334609 
+O       5.04965105       9.14321563       5.64639735       2.57913683      -0.24749924       1.01401694 
+O       0.48097407       8.87705053       5.29627138      -2.25018576      -1.79603799       0.17662509 
+O       5.80658073       4.02467155       5.22891239       0.46504437       1.92096193       0.96960922 
+O       0.98195928       3.34653269       5.88395405      -2.34871997       1.39476838      -0.50521358 
+O       8.16873814       8.80622247       8.09346832      -0.89081678       0.02105169       1.77063318 
+O       3.03777512       8.92564104       8.22481756       1.53299891       2.78526989       1.23323914 
+O       8.15727541       3.82646479       8.20611825       3.62197530      -0.37670319       2.15854780 
+O       3.11974385       4.08746614       8.01149716       0.14203965      -0.67658182      -0.40286606 
+O       8.03853590       9.00675755       2.77930763       0.14792555      -1.55454554       1.47632933 
+O       3.25418081       8.89238801       3.06431968      -6.67207694      -3.93722397      -3.37172601 
+O       7.97414868       3.69508162       2.91985956      -0.39341560       0.55271198       1.00774212 
+O       3.10449572       3.82093473       2.83706667      -1.96482275       1.85647129       0.93650305 
+O       8.14368507       8.94168266       0.29655098       0.13794509      -1.86131046      -0.60190478 
+O       2.87020527       8.91696308       0.53709672       2.29321315       0.15698114       1.58705156 
+O       8.14794572       3.66612101       0.54732036      -0.07828819       0.59855364      -1.31463465 
+O       2.89550283       3.69814040       0.34411673       2.16675756       2.46420154       1.63251141 
+O       7.94360053       8.74238794       5.90866953      -0.76066360      -1.98998743      -3.21466194 
+O       2.68863725       8.54973223       5.82733249       2.46651974      -1.97359430      -1.28563003 
+O       8.59486379       3.48603476       5.73689686      -1.20597547      -0.03874669      -0.63873664 
+O       3.14783960       3.32066100       5.43047523       4.81087585       1.91083708       0.34562258 
+O       5.73653191       1.19554237       8.32641265       0.13302908      -2.78661183       0.97931161 
+O       0.83942548       0.76822258       8.40242907      -0.95720203       1.88468452       1.31328010 
+O       5.34444588       6.03174439       8.22019353       0.56175632       1.79654979      -0.46676834 
+O       0.31476784       5.88128834       7.96342393      -2.33276191       1.35388139       0.22529918 
+O       5.40601195       1.02971436       3.06575312       0.90407703       1.09698625       0.71725705 
+O       0.40254518       1.15767173       3.15259033      -0.25186645      -1.56811106      -1.31933160 
+O       5.68242673       6.41156896       3.26385762      -1.87052155      -0.97400941      -3.35683745 
+O       0.37284007       6.33388636       2.61751027       0.36407717      -1.30423027       0.54240008 
+O       5.65049833       1.20035009       0.52209184      -2.40772267       1.71286022      -0.68312465 
+O       0.61048682       1.56273886       0.41756709      -1.56963531      -0.92291420       0.79147243 
+O       5.75586219       6.36187624       0.51633886      -1.31476634       2.28778993       0.37952679 
+O       0.41250298       6.70330245      10.26880235       0.76534148       2.53011876       1.34596533 
+O       5.43332875       1.69716467       5.77533637       0.45618471      -1.78522152      -0.53653867 
+O       0.31220457       0.84888407       5.68647601      -2.46848725       3.07589736       0.28313044 
+O       5.13997620       6.68210647       5.44932073       0.44057579       0.42850780       2.33101838 
+O       0.40081644       6.14910180       5.38654884      -0.12934243       1.34861818      -0.37793400 
+O       8.24044089       1.35597626       7.77007837      -0.60191716      -0.60631664       1.60334330 
+O       3.43083282       1.53390561       8.52502893      -1.86348555      -1.17254826       1.20517710 
+O       8.06899519       6.19806186       8.14050514      -1.64778047       1.93703898       0.54069678 
+O       2.63316642       6.65221234       7.91779037       2.23499720      -1.67243874       0.24100025 
+O       7.85737307       1.46363809       2.58001164       0.73236704      -1.49585076       1.14916863 
+O       3.11850528       1.47809629       2.94041007      -1.49455538      -2.55243616       0.49936189 
+O       7.95704042       6.39565149       3.27569989       0.92433472      -0.08316477      -3.23785110 
+O       3.03237410       6.32804823       3.13616376       0.82747775       1.60683808      -3.10415401 
+O       7.98537665       1.23811157       0.25286648       3.47581765      -1.52054612      -1.91864213 
+O       3.02234709       1.13711635       0.47744884       1.85005022      -0.45116732       0.82573331 
+O       8.16187639       6.20454473       0.61689262      -0.23888132       0.31677989      -0.18198235 
+O       2.99786838       6.38894049       0.56361452       0.95369324      -1.41211646      -0.77641529 
+O       7.63282199       0.88634761       5.09507466      -0.47121777      -0.14574712       0.08294032 
+O       2.67951803       0.99353962       5.79860285       4.33358669      -0.28958454      -1.40075971 
+O       7.94991125       5.78726678       5.31129242      -1.13263370       2.12885177       2.84969424 
+O       2.79882596       5.70234952       5.30311168      -0.42556124       2.74638254       1.12127776 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290107.33201 pbc="T T T"
+Zr       0.66430391       1.98412538       9.70141782       0.44776890       0.65174557      -1.79106775 
+Zr       6.23165639       1.69161439       9.47903787       0.72907753       1.70517833      -3.17067544 
+Zr       1.02502110       6.86874408       9.66987064      -1.58719109      -3.97688728       0.21512243 
+Zr       6.17495267       7.02676743       9.70384331      -1.71071390      -1.85414438       0.90649902 
+Zr       1.17890421       1.89426599       4.18198174      -1.72800932      -1.46819163       2.03239107 
+Zr       6.02159000       1.83162089       4.41569472       0.50618974       0.66955077       3.35616506 
+Zr       1.11394084       6.89605786       4.37847241      -0.17202633      -1.15085583       1.23290576 
+Zr       6.24341886       7.10191738       4.56714106      -0.78547173      -1.95475061      -2.41575882 
+Zr       0.87901154       4.48214655       2.02126899      -0.01990724      -3.54207685      -3.73183521 
+Zr       6.00606504       4.44517884       1.72815290       0.95699774       0.62719475      -0.00060135 
+Zr       1.09046687       9.34147406       1.59540657      -0.21964143       0.58381534      -0.22453529 
+Zr       6.04444281       9.61772571       1.84554020      -0.21645497      -2.89398706      -0.31957096 
+Zr       1.01908809       4.39226138       6.91552427       2.92145024      -2.37296761       0.46198331 
+Zr       6.20323893       4.38644286       6.80854325       0.74215035      -1.88097375       2.47699585 
+Zr       1.16419801       9.45484810       6.79593876      -1.52842110       0.04082942      -0.12726962 
+Zr       6.00813043       9.52074457       6.76330357       1.86695714      -0.36319522      -0.50331926 
+Zr       3.77961498       1.89548039       1.67841006      -2.70068622      -1.10428781       2.80539070 
+Zr       8.42150433       1.82956340       1.76991866       1.97485889       4.45897896      -1.06067301 
+Zr       3.37014092       6.98323685       2.04462784       3.94293372      -3.46581527      -4.50034804 
+Zr       8.37847883       6.94229341       1.92549151       1.60691257      -2.71459799      -1.35250301 
+Zr       3.56718887       1.78943520       6.99692943      -3.33420189      -0.60621407      -2.22296146 
+Zr       8.97575109       1.81837274       6.95832288      -2.25182417       0.07318202      -1.23580014 
+Zr       3.65075339       6.53137715       7.37538101      -2.32407277       1.73077933      -1.91212466 
+Zr       8.91241640       6.64939506       6.97574685      -0.19690276       1.36032306      -0.17424458 
+Zr       3.52526902       4.01509286       9.80305436      -2.32420108       1.86779716      -2.95824876 
+Zr       8.52711485       4.49055219       9.57957534       0.12947963      -0.17378604      -0.83750537 
+Zr       3.33119514       9.33145295       9.45543928      -0.37039129       1.97243222       0.92500471 
+Zr       8.54509436       9.44026461       9.34563613      -0.65484599      -0.63473622       1.28645443 
+Zr       3.83842808       4.60256612       4.45706588      -2.98998277      -3.41791326      -0.78509409 
+Zr       8.73701878       4.27314888       4.43440271      -1.49287405      -1.24451981       0.54065777 
+Zr       3.44750115       9.32590840       4.27322478      -0.13634112       2.84670673       1.70512831 
+Zr       8.88178029       9.26375345       4.22871154      -2.67655960       3.71324058      -0.01682187 
+O       2.41033626       2.45799142       0.19466054       3.19858619       2.69144201       3.16058199 
+O       7.43197206       3.28144079       0.51323329      -0.73650692      -4.79236476       1.89340800 
+O       2.31624586       7.96634580       0.32078858       4.15346317       0.96339943       4.75279433 
+O       7.98969322       7.76761410       0.16181887      -1.23400332       0.77898248      -1.41252397 
+O       2.27492460       3.00938149       5.61171227       2.14048898       1.32536544       0.30501948 
+O       7.15914220       3.05753127       5.83795654       3.05522360       0.99733905       1.17561920 
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+O       7.30450811       8.47373628       5.41708434       0.16190086       0.05886556       2.13203907 
+O       2.14379778       3.02413703       3.00110164       1.75304712       1.18525293      -2.23036196 
+O       7.17900886       3.02164828       3.51400812       2.11087821       1.58762792      -4.15433760 
+O       2.17545724       8.13741686       3.07605055      -3.05158781       0.99449004      -0.83218560 
+O       7.30440288       8.13586587       2.91902223      -2.33931101       2.21774396       2.81629849 
+O       2.17036161       2.56047714       8.19808082       0.00469168       0.48712490      -0.56516161 
+O       7.29274807       3.24695533       8.39010161      -0.94472451      -0.90139280       0.57896050 
+O       1.74736197       7.68899311       8.05769169       0.58266770       1.81269992      -1.91964287 
+O       6.38408341       8.39848256       8.47259279       1.93692549       1.06479125      -2.38492559 
+O       5.07382952       2.92141837       0.35270270      -0.38564186      -2.08904825       0.26952072 
+O       9.69529255       3.35202506       0.39950225       2.53708329      -0.09560656       1.09825674 
+O       5.67523455       7.79350611       1.16188471      -1.86655807      -0.69762434      -1.24204604 
+O       0.17184959       8.40182645       0.10335315      -2.25226371       2.29938085       0.49723602 
+O       4.84683741       3.07309971       5.60444114      -1.12547954       0.28844524      -0.95161923 
+O      10.10927276       3.23647497       5.57221861      -2.14882754      -2.90671637      -1.46559288 
+O       4.79966020       7.76525574       5.94825701       0.86889941       2.01889944       0.89534801 
+O       9.78034301       7.87706794       5.36438774       0.95040782       0.03881923       1.43549720 
+O       4.88723228       3.31583163       2.90226490      -2.83790145      -3.93566708       0.89213623 
+O       9.54928710       2.74959171       3.12228488       1.72244616       0.29060288      -0.94764902 
+O       4.52497021       7.98136258       3.27070523       1.91141791       1.08152545       0.97390240 
+O       9.69284445       8.15859366       2.84000218       2.19735161      -2.93073477      -1.16546048 
+O       4.76209971       2.90293333       7.97273215       1.94212366       0.34818608       2.87828095 
+O       9.74523871       3.37715862       7.97042095       0.23513327      -1.64403960       1.76086560 
+O       4.01332617       7.61319522       9.01974047       2.10779568      -0.85074801       0.67585863 
+O       9.26332180       8.30278966       8.00884748       1.45665962      -0.26156924      -2.06935337 
+O       2.10140040       5.24358052       0.73095500       1.25370696       0.37069266      -3.47552410 
+O       7.08688520       5.41902298       0.31549084       1.16113033       2.61553317      -0.18589705 
+O       1.74036168       0.36513462      10.29765936      -0.45674225      -2.40475921       1.78466898 
+O       6.60287652      10.08589333      10.22540494       0.19533056       1.76679821       1.78700100 
+O       2.45933563       5.71516284       5.95028995      -0.82945972      -0.42868361      -3.53057081 
+O       7.83203971       5.90778774       5.38111436      -3.52714264       0.44530374       4.19145357 
+O       2.15082850       0.63845653       5.35622601       1.34867434      -2.54609803       1.41081149 
+O       7.42421631       0.69177051       5.25385536      -0.28895084      -0.69079610      -0.18127299 
+O       2.25652117       5.69615972       3.02490480       1.18310984       0.33239796       3.55767066 
+O       7.43759203       5.79342523       3.33495310      -1.27200510      -2.23966318      -4.35685764 
+O       2.66302942       0.46182910       2.93172600      -1.05841147       0.63980380      -1.20904749 
+O       7.90815064       0.13987069       2.37484020      -1.98460014      -0.64897496       0.78598362 
+O       2.28727785       5.20238298       8.32385155       2.92376466      -0.19260750       2.49960436 
+O       7.51520329       5.94764405       8.17941546      -1.55090485      -1.43425844       0.50574091 
+O       2.62026619      10.08913280       7.82875455       0.44446341       0.76493290      -0.29183572 
+O       7.67585698       0.50904139       7.87588291      -1.61254132       0.74384959       0.20711556 
+O       4.43432422       5.21634344       0.67825246       1.16857866       1.30846816      -0.37838637 
+O       9.95381807       5.89671421       0.93438557      -1.74553839       0.61202656      -2.04330066 
+O       4.12348494      10.14282305       0.97854182       0.62019025       0.63555946      -1.96685777 
+O       9.08680685       0.94440847      10.33965148      -0.03096560       0.56113473       2.12088327 
+O       5.08950616       5.44337792       5.56968724       1.21404213       1.81252372       0.43469622 
+O       9.91021263       5.41779087       5.79700391       2.99421466       1.68960029      -0.75603605 
+O       4.73777075       0.28284826       5.43382123       0.06348349       0.03979619       3.10931396 
+O      10.00080632       0.66676703       5.76462491      -0.39197823      -2.25008820      -1.31975330 
+O       4.85031340       5.48624650       3.04901316      -1.06805124       3.23248766       1.23268537 
+O       9.90645257       5.44304527       3.21423226      -1.45606051       2.28574954       3.40080800 
+O       5.00528913       0.67705668       3.24130780       0.46723239      -1.59608927      -4.02821828 
+O       0.15212182       0.11936352       3.08794262       0.98942887       2.86393522      -0.00029159 
+O       4.91528718       5.37980146       8.18948090       1.79378152      -1.30781772       1.92224257 
+O      10.12504644       5.54736536       8.37731075      -1.91396104       2.02501101       0.74848252 
+O       4.87607719       0.02947552       8.26756467       0.09729704       3.24048549       0.74940075 
+O       0.09184020       0.70476649       8.27532748      -0.74111203      -1.54924516      -2.09951527 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.18252 pbc="T T T"
+Zr       3.27982153       6.01682732       7.43928538       3.39644636      -2.62965075       5.49217459 
+Zr       8.41186185       6.48462547       7.47100136      -0.43062793      -5.10520931      -0.49026918 
+Zr       3.54680792       0.68224610       7.80430532      -3.93882211      -0.24485231      -3.49538746 
+Zr       8.57770146       0.69773994       7.39299724       1.15863877       2.36807876       0.03114054 
+Zr       3.64782976       5.92081082       2.59968465       1.38213995       3.23879746      -4.21829411 
+Zr       8.30496007       5.98129264       2.48564766       2.66954117       3.89518482      -1.36364222 
+Zr       3.51373217       1.31359665       2.45692872       0.20760057      -2.00811684      -0.58963595 
+Zr       8.60714318       1.31940621       2.42018569       0.42188717      -3.30320530       1.00974875 
+Zr       3.36015233       8.76759989       0.03333186      -1.51186894      -3.88293355       0.37562332 
+Zr       8.50359901       8.58690239      10.11152429      -1.21083231       1.67055441       0.12853500 
+Zr       3.47169198       3.51821296      10.04529144      -0.85250963       1.80047786       0.51808325 
+Zr       8.64216560       3.61156038      10.31344806      -5.73517233      -2.37119141      -0.98103086 
+Zr       3.33274992       8.58326749       5.10533786       0.45750435      -0.07351397      -1.71972212 
+Zr       8.67048593       8.63717423       4.83750800       1.79888737       1.37865704      -2.36615574 
+Zr       3.37550922       3.58952042       5.22518504       3.41581207      -1.78104213      -0.61736503 
+Zr       8.59915732       3.33631786       5.05044223      -1.98501008       1.25930993       2.71257257 
+Zr       5.89720924       6.04807274       9.94217461       0.78434926       1.19762630       1.05810335 
+Zr       0.75444550       6.16605119       0.01450473       2.25856995       0.10054448      -0.77345158 
+Zr       5.91200531       0.90309275      10.11196846       2.61309195       1.96489414      -0.07185742 
+Zr       0.86505031       0.98309204      10.30858289      -0.91201481       1.03732343      -2.35395984 
+Zr       5.85152395       6.02935057       4.98226459       1.60588224      -0.41510730       0.89910362 
+Zr       0.87192812       6.10469062       4.90159584      -2.57435060      -1.40259504       1.15858043 
+Zr       6.12558009       0.90477571       4.78891864      -1.22668896       0.56805224       0.19076160 
+Zr       1.04058311       1.07075585       5.08016801      -0.88478029       0.05193470       0.15171407 
+Zr       5.63282483       8.44112063       7.44196949       1.29700626      -1.53485952       0.97352133 
+Zr       0.97422792       8.40423285       7.79429711      -0.32062792       0.29169411      -0.52788269 
+Zr       6.06150264       3.26628455       7.49826825       0.97959818       3.82382136       0.58670324 
+Zr       0.96158627       3.33552098       7.89952428      -3.74833318       0.15699510      -4.02707698 
+Zr       5.97474208       8.69193365       2.18881235      -0.77390210      -1.20489608      -0.06045267 
+Zr       1.12546218       8.54439231       2.45425251      -3.15621313       0.37744372       1.23160010 
+Zr       6.10351340       3.62285757       2.21621740       1.31365280       0.84672278       1.92804286 
+Zr       1.11431972       3.73539910       2.36997055      -1.71302889      -0.70262441       0.86708151 
+O       4.45894998       7.33552516       8.71808660       0.22911301      -1.32826572      -0.64516375 
+O       9.80144189       6.95408014       8.72795670       0.36435466       1.46850013       2.48741893 
+O       4.67701454       2.03992579       8.34710914       1.91962468       1.06323815       4.15894500 
+O       9.65947603       1.99151284       8.65541214       1.61779055      -0.23277632       1.31052977 
+O       4.72676045       7.35854293       3.64026025      -0.00558809      -0.65505194       0.12848452 
+O       9.84723114       7.27518361       3.52742785      -0.34479117      -1.42921678      -0.15576976 
+O       5.26934226       2.09178438       2.97637711      -3.38556202      -2.07800017       3.35803678 
+O      10.12828241       2.24089665       3.56154218      -0.28194583      -1.52571898       0.98946053 
+O       4.80451126       7.24870530       1.10443529      -2.85892366       2.63048589      -0.94635811 
+O       9.71241245       7.64215383       0.99152894       1.22923891      -0.74308995       0.19315649 
+O       4.50872518       2.27952994       0.81034262       0.63803480       0.33817998      -1.10496548 
+O       9.61586682       2.52285615       1.30500983       2.02931020       0.99724126      -1.16734589 
+O       4.40401845       7.17006638       6.17856953       1.82274284       3.56090967      -1.36925316 
+O      10.02449475       7.51293130       6.10610466      -1.89911285       0.49443677       0.86226778 
+O       4.50963851       2.15655881       6.00588987       2.82305788      -0.28934112      -1.23090683 
+O       9.63660577       2.13122843       6.29588232       2.07454272       0.81105248      -1.06047309 
+O       6.84926380       7.78950453       8.98166816       2.17094403      -1.05462015      -0.07294379 
+O       2.05345249       7.33069834       9.15022731      -0.22387800       0.29345045      -0.70675421 
+O       7.27530533       2.67524405       9.10608301      -1.44483218      -1.26807557       0.74353735 
+O       2.21745140       2.31897993       8.93674766       1.32037893      -2.33782867       2.92117037 
+O       7.44486490       7.31067754       4.02572356      -2.09901682       0.63258331      -0.23349904 
+O       2.04120305       7.51908728       3.87978264       2.62448374       1.75590801       0.97887795 
+O       7.34207328       2.43247784       3.78857555       1.76578140      -1.40851759       0.72691140 
+O       2.50875988       2.26168009       4.01309321       0.20244080       2.41324661      -1.13895517 
+O       6.99267541       7.09792838       1.23710641       2.91072471       1.78834882       1.31465553 
+O       2.25786308       7.29600121       1.30436623      -0.59085339       0.73897837       0.05559630 
+O       7.03833990       2.16696288       1.34451042       1.42855929      -1.34576038      -2.24496716 
+O       2.01484784       2.27475000       1.13645095       0.38424472       0.74898350       1.19766557 
+O       6.73280045       6.78822924       6.53019431       0.20917606       3.44793062       0.43175768 
+O       2.24872677       6.90826314       6.24413396      -4.14772244       2.67138123      -2.06349827 
+O       7.11846547       1.89109951       6.54310670       0.38566916      -1.70496540      -1.77891053 
+O       2.33967028       2.06216925       6.59345793      -2.19384706      -1.20014871      -1.26212772 
+O       4.76497838       9.58301466       9.32485362       1.29922234       1.15684582      -5.40474313 
+O       9.93118531       9.51196360       9.05270309      -0.06819163      -0.42699912      -2.20594739 
+O       4.98715865       4.50453325       9.21278258      -3.05854472      -1.48846884      -0.29997708 
+O       0.04593302       4.28290027       9.64487752       3.55296598       2.60475110      -2.66742346 
+O       4.71790688       9.92029355       3.64653977      -1.48609116      -0.21885649       0.82280503 
+O       9.67650360       9.91720070       3.40238859      -0.19717033      -0.59570175       1.43636992 
+O       4.63365505       4.79796229       3.97689096      -0.59651790      -1.87949077      -0.93120898 
+O       9.80527495       4.47288190       4.19863689       1.81262532       3.61551621      -2.18145341 
+O       4.47360161      10.14975992       0.96363785       0.50073654      -0.94052236       3.83847979 
+O       9.54909036       0.16328434       0.72344272      -2.23761435      -0.04334174       2.30645552 
+O       5.01483755       4.83229559       1.24571480      -3.68929300       1.37862998       0.30000099 
+O      10.05998170       5.04820847       1.49037088      -2.41232516       0.24281176       2.49472098 
+O       4.60258834       9.83181341       6.27046318       1.14219336      -0.56853203       0.78608240 
+O       9.83478560       9.75094738       6.24883975       0.24807464       0.79004284      -0.23579994 
+O       4.93381481       4.92895453       6.73032713      -3.15375220      -0.82634761      -0.92454351 
+O       9.66327544       5.19761972       6.76818132      -0.14000563      -1.74427734      -0.36050685 
+O       7.38874967       0.08451952       8.69395582      -2.49546427      -1.14294327       1.60881761 
+O       2.23984722       9.86479066       9.00344010       0.24693265       0.36652524       0.87865707 
+O       7.06877538       5.02840363       8.51775748       2.87264013       2.21686447      -0.08160068 
+O       2.11322676       4.69146154       8.56570091       1.93389703       1.72054800       0.96311847 
+O       7.19216581       9.89778971       3.31709083       0.51657224       1.23447140       0.95084499 
+O       2.10003747       0.12046677       3.56700717       0.57301206      -3.02678656       1.03117387 
+O       7.24770856       5.08622801       3.75140263      -1.54623784      -3.48767377      -1.43751543 
+O       2.14646293       5.17548382       3.59015340      -1.05098186      -2.84846848      -0.54333806 
+O       7.08986437       9.70666304       0.63809744      -1.54413070       0.04354063       1.54266013 
+O       1.85754332       9.97465990       1.21782208       2.61301031      -1.25399334      -1.10048637 
+O       7.37183408       4.90620725       0.92440253       1.81590495      -1.91930962      -0.43533465 
+O       2.26500098       4.86328943       0.97191273       1.88581373      -1.19939772      -0.84522656 
+O       7.18654289       9.69528355       5.97134101      -0.19265552      -1.37049431      -0.42350668 
+O       2.12927274       9.50936372       6.49110310       0.59773295       0.36654515      -1.19861647 
+O       6.90027862       4.19081695       5.91312137       1.44169919       0.46086448      -0.83869338 
+O       1.86391248       4.38621558       5.87492026      -2.64402196       2.16185551       2.82224900 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.03318 pbc="T T T"
+Zr       6.10657896       0.54427083       5.45728915      -1.01454930       1.07686814       1.56271193 
+Zr       1.03393841       0.63142707       5.27516205      -2.20115043      -1.15907600       1.96148241 
+Zr       6.35316420       5.68288847       5.41544966      -0.59700209      -0.82091593       0.03561282 
+Zr       0.99809556       6.03553701       5.53331945       0.21401333      -2.62080693      -0.79082256 
+Zr       5.61901437       0.67900442       0.22965108       3.22098961       1.97375124      -0.93261587 
+Zr       1.13351040       0.37959474       0.26215543      -1.04985381      -0.79079258      -0.10280860 
+Zr       6.35169018       5.84091970       0.18182809       0.72886726      -0.32099694      -1.71066952 
+Zr       1.08794485       5.83556272       0.35952483      -0.07540511       0.84260005      -1.66971517 
+Zr       6.23300575       3.24047686       7.84660557       1.35568041       0.24126511       2.55995434 
+Zr       1.24205947       3.01495478       7.86122741      -1.98945105       3.40915147      -0.25619458 
+Zr       6.09796929       8.14251160       8.12764751       0.08760407       0.23060870      -1.57028738 
+Zr       1.25136952       8.15711098       8.01576172      -2.87714593       1.38633901      -0.02990578 
+Zr       6.24179997       3.36800577       2.85013951       0.95294750      -0.90201450      -1.61245157 
+Zr       1.24063357       3.29280816       2.99723183      -3.27201865       0.61284846       3.21344161 
+Zr       6.10882963       8.18865774       2.50022899      -0.18438254       1.37191328       4.01288393 
+Zr       0.83190980       8.20508924       3.21937189       2.17843024       2.57793125      -2.77119960 
+Zr       8.68360175       0.82512977       7.97194632       0.77406775      -0.34973625       1.26932406 
+Zr       3.53950990       0.58959424       7.98577954      -0.11556085      -1.91677660       0.75034654 
+Zr       8.75180333       5.56143928       8.10757593       0.12510569      -0.74043959      -3.10107782 
+Zr       3.68906840       5.66265877       7.84289273       2.28718562       1.23067522       1.11059585 
+Zr       8.60945897       0.48373371       2.37362674      -0.88568037       3.06820362       1.90542046 
+Zr       3.39075112       0.62383113       2.86549620       1.83708451      -2.75347364       1.28992742 
+Zr       8.75878325       5.70916601       2.75342444       0.22701259       1.41191723       2.67764478 
+Zr       3.54388637       5.74198915       2.86298364       1.18441649      -0.30197342       3.59145606 
+Zr       8.63798574       3.07919955       5.31707924       1.59738326       0.50162024       0.09910516 
+Zr       3.72658124       3.07262105       5.41706406      -1.70572278       3.65517130       1.61877489 
+Zr       8.29026083       8.44001697       5.47997352       5.85462987      -3.28237758      -2.43024758 
+Zr       3.68282309       8.22944760       5.54690415       1.57328711      -0.84105032      -1.07825493 
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+Zr       3.62724392       3.29854515       0.32777286       1.93081411      -0.22156878      -3.81530076 
+Zr       8.64143106       8.38827788       0.08653693       0.47866406       0.06280316      -3.84740199 
+Zr       3.59001059       8.24657462       0.28353295      -1.93098157      -0.67077763      -0.26737008 
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+O       2.62863508       1.95485598       6.91687168      -0.40716458       1.15826816      -3.44933076 
+O       7.48055181       7.03773528       6.54622416      -0.60677676       0.07716254       1.57058725 
+O       2.40273831       7.10130321       6.73677238       1.56000538      -0.93193211      -1.43052886 
+O       7.55639508       2.04283165       1.47185721      -0.71726503      -0.17998819       0.32959310 
+O       2.06140918       1.27671725       1.76994519      -0.37018038       4.39932131       0.23516083 
+O       7.63345077       7.25386558       1.39356605       0.07869981      -2.36523593       0.91419580 
+O       2.72556268       6.71056062       1.49238420      -0.82364829      -0.84985316      -1.82838022 
+O       6.71140403       2.08239658       9.41092596       0.70926269      -2.45090714       0.85164657 
+O       1.74447286       1.56299355       9.00526725      -0.32093923      -1.50780284       1.76837003 
+O       7.48017637       7.04753949       8.95317204       2.09790721      -1.35535546       2.81893950 
+O       2.54322419       6.90988154       9.07962150       0.21017168      -1.34038374       1.37541868 
+O       7.38907526       1.94939670       3.92527539      -1.66524731      -2.50488695       1.13182776 
+O       2.12670146       1.98931061       4.24925869       3.91489705       1.08785152      -0.99518990 
+O       7.54698849       6.57650059       4.16809784       0.65186831       2.31315765      -2.94829153 
+O       2.35883595       7.06816162       3.99377766       0.25980323      -0.51711484       0.21525961 
+O      10.09501326       1.87970602       6.63744423      -0.80973686      -1.10237322       0.01608816 
+O       5.12467790       1.48655880       7.20971514       0.84687015       1.81092187      -1.45574211 
+O      10.02279323       6.61442076       6.90525236      -0.83996862       5.41166758       3.08028740 
+O       5.08014525       6.83648443       6.43601464      -3.25967675      -0.10163120       3.00378420 
+O       9.98021171       1.79194974       0.56163687      -1.75022831       1.32546144       1.14793878 
+O       4.72256551       1.96785643       1.69116351       0.04193248       0.16932429       1.47890615 
+O       0.10771110       6.80544306       1.77330754      -0.82849969       0.75116138       1.14782852 
+O       5.18274119       7.24826408       1.08856041      -0.45564620      -0.92618573       0.32448431 
+O       9.26892200       3.04843595       8.65231043       0.37912258      -1.58238733       0.02428415 
+O       4.07486469       1.43216578       9.66129677      -0.80697532       2.53310717       2.53230779 
+O       0.14284880       7.34368511       9.60782316      -0.01087312       0.75416743      -0.03616671 
+O       5.04662920       6.68799474       9.06295762       0.32564718       1.06437458       0.65203165 
+O       9.97383657       2.04598335       4.02119749      -1.74682333       1.42445508      -0.87115642 
+O       4.34392199       1.43987047       4.64923215       1.28298817       1.67725036      -0.56024863 
+O       9.84354926       7.21062845       4.37994489      -0.70174745       0.69453834       1.00988987 
+O       4.99703779       7.06982317       4.04579725      -0.88240570       0.16544040      -2.50089148 
+O       7.74743651       4.31621504       6.74520312      -1.13677336       1.30137727       0.12482538 
+O       2.61362639       4.33471060       6.98657544      -0.93533107      -1.30234731      -1.37709160 
+O       7.73420751       9.68254792       6.76891662      -3.15308730       2.21012759      -0.76926203 
+O       2.51092051       9.48496688       6.78547163      -1.35654638      -0.27828915       1.46471826 
+O       7.39909866       4.52882514       1.55105925       1.16325499       0.90902338       1.07928270 
+O       2.61694255       4.01729351       1.83939437       0.01504431       1.95134904       1.58132298 
+O       6.82327610       9.55284256       1.21931395       4.28860378       0.60638772       0.73167987 
+O       2.12740038       9.12538107       1.67255283       1.06619594       0.08587653       0.30457646 
+O       7.21261196       4.54741184       9.38141805      -0.66423799      -0.54513528      -1.23743719 
+O       1.93623121       4.26938544       9.80080706       0.18153965      -0.82713509      -0.60185272 
+O       7.45831400       9.38585697       9.06477767      -0.11490499       1.70608144       1.37311231 
+O       2.11268156       9.26185528       9.56737801       2.56426786      -0.64480232      -2.51685011 
+O       7.33478003       4.24889248       4.22335663       1.37018164       0.51242006      -0.64269536 
+O       2.17330602       4.70139029       4.31567627       3.29590646      -2.63070412      -1.25265254 
+O       7.82404784       9.29128240       3.67075023      -2.73439030      -0.41893974       0.23335536 
+O       2.28392031       9.34490821       4.52409139      -0.24132288       2.31994823      -3.21642773 
+O       0.08848125       4.58186265       6.80578880       0.61298723      -3.09165793       0.62830903 
+O       5.23174753       4.19756498       6.51794487      -2.63237857      -0.02167809      -0.34972937 
+O      10.12744050       9.32744398       6.38256266      -0.47281591      -0.59060506       0.36298751 
+O       4.94919834       9.23882344       6.76288999       0.73809259       0.98575621      -1.22199874 
+O      10.04986889       4.51090001       1.81028933       1.23239126      -3.40348271      -1.82424386 
+O       5.08841852       4.72383123       1.18104137      -2.75115405      -1.96442987       2.55238574 
+O       9.80607210       9.37752274       1.47376802      -1.06785693      -0.50893532      -1.28388221 
+O       4.61582136       9.45137827       1.57434334      -1.35197013       1.83843049       1.21136963 
+O       9.39253977       5.29133198       9.91326420       1.00199127      -1.75957802       2.48699384 
+O       4.62602820       4.19960333       9.14632810      -0.94522685      -0.44836993      -0.95080949 
+O       9.75596315       9.65926183       9.14714944       0.68741069       1.97049164      -0.29388891 
+O       4.92096180       9.46743000       9.27991167      -1.39798756      -1.81078189       0.86921834 
+O      10.15007891       4.79590324       4.37979514      -3.58292222      -2.65831798      -2.75355420 
+O       4.94861957       4.47297428       4.22562455      -1.17271577      -1.95127787      -2.87462716 
+O      10.09587447       9.92541609       3.82178419       0.93368332      -0.83083315      -0.00805320 
+O       5.09106984       9.76490860       4.11306515       0.95352017      -3.59050708      -1.81228805 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.29684 pbc="T T T"
+Zr       2.18206155       3.41416962       8.70498114      -1.47997288       2.52058610       0.64803272 
+Zr       6.86620442       3.35913022       8.66678524       1.28935727       2.25095865       0.49875888 
+Zr       2.24335399       8.69222080       8.81649765      -2.80100605       0.53722850      -1.62878746 
+Zr       7.22519446       8.62405940       8.77358969      -6.02750639       0.81151080      -2.07943250 
+Zr       1.80307472       3.87815767       3.50379122      -2.17408579      -3.02772606       2.03551225 
+Zr       7.32172394       3.39742214       3.69083757       0.86637171       0.01762624      -0.33230523 
+Zr       2.02438756       8.99365502       3.52755141       0.50345950      -3.46379570       3.80215141 
+Zr       7.14529331       8.79774097       3.57586336       7.66057897      -1.40895728       0.09698305 
+Zr       2.14344119       5.91285996       0.80889172      -0.14531647       1.23920157      -0.64050353 
+Zr       7.35761561       6.17000361       1.38798538       0.55300645      -3.88853262      -4.87219861 
+Zr       1.92399179       0.97370485       1.01742186       0.07766080       2.59335094      -2.28738115 
+Zr       6.73812509       0.82307274       0.97740259       3.59021726       1.62957985       0.18042748 
+Zr       1.88162308       6.26966514       6.41513068       2.74676968      -1.69061799       1.39608873 
+Zr       7.17650512       5.93521252       6.00938407       0.26128877       3.34022489       2.80553701 
+Zr       2.00734947       0.97862158       6.02431635      -2.33726736       3.94896677       2.03251532 
+Zr       6.79386584       0.88255671       6.13821642       2.80785280       1.61859476       0.62307232 
+Zr       4.81489240       3.64570563       1.10904506      -0.79120499       1.62966360      -1.29286749 
+Zr       9.59065472       3.28437581       0.87655018       1.03532686       0.30350884       0.18832550 
+Zr       4.58984317       8.42210241       1.15194785       2.27702223       2.06589754      -4.41725212 
+Zr       9.62633811       8.85605040       0.60131689       1.42078912      -0.36699014       2.21350142 
+Zr       4.36552891       3.63115754       5.78433838      -3.31473910      -1.58593823       4.25428273 
+Zr       9.62732233       3.54339511       6.64240662       0.23243260      -1.07389221      -2.89970026 
+Zr       4.56585675       8.79089076       5.84798708      -0.10462505      -2.43335066       1.43385370 
+Zr       9.59949001       8.20017494       6.15925467      -2.94070525       3.61731424       0.21461108 
+Zr       4.90959967       6.02758375       8.91738667      -1.09585674       1.06399284       2.43809692 
+Zr       9.60180781       6.04574434       9.01258347       0.50385033      -0.68273546      -0.40040955 
+Zr       4.48853389       0.88614353       8.86149908      -1.99131154       3.01944125      -2.60837945 
+Zr       9.43892508       0.91940311       8.64862233       1.87215312       0.21020848      -1.85962230 
+Zr       4.56837653       5.93313075       3.51502352      -1.07160779       2.59507034       2.40579217 
+Zr      10.05327660       6.45341677       3.12922843      -3.33093249      -3.53896777       3.51840310 
+Zr       4.38519970       1.13322794       3.40461657       1.69943128       1.86132332      -0.44526595 
+Zr       9.62877275       1.06846603       3.42429466      -1.13209332       0.01700888       1.66141445 
+O       3.52257559       4.86698595      10.15951231       0.37517719      -0.40829970       1.89043905 
+O       8.88694122       5.01025072       0.48724307      -1.45582167       3.52080788      -2.65431972 
+O       3.12136909      10.13673123      10.15378135       1.29877505      -2.43560843       1.06472489 
+O       8.31680039      10.05423841      10.17655479      -1.50794291       0.49868602      -1.88213731 
+O       2.83905890       4.94245960       4.96881116       3.02708978       2.09048536       1.08447334 
+O       7.96202292       4.15271015       5.67998861      -0.54385371       0.29779584      -2.92524947 
+O       3.62185758       0.15220588       4.89017778      -1.76631965      -2.15596026       2.08335662 
+O       8.91054845       9.58911012       4.66245507       0.50783027       0.07123938       0.02404667 
+O       3.48296430       4.67631282       2.56101811      -0.45541530      -0.36914829      -0.99935297 
+O       8.46391857       4.91886376       2.77066749      -0.82878553      -1.30880042       1.95497837 
+O       3.28236896       9.73108055       2.41218681       2.00411833       1.62754599      -2.18231219 
+O       8.37902568      10.11379436       2.10457662      -0.98401952      -2.60119304       0.91710662 
+O       3.41752732       5.28597103       7.77463122      -2.72801195      -1.09374822      -2.26608094 
+O       8.47780460       4.55178083       8.23061914       0.05134342       0.38718382       0.08169094 
+O       2.96075720       0.18973674       7.55687283       1.32060794      -1.27249112       1.42001911 
+O       8.11169602       9.93004799       7.56810552       0.57725704      -0.26726607      -0.76563544 
+O       6.07178577       4.86704964      10.05722184       0.56477502      -0.35112002       1.47526287 
+O       1.01224955       4.98697117       9.90074535      -0.05738830      -1.02170557      -1.64284841 
+O       5.61072399       9.92341051       9.88066033       2.60556107      -1.32492835       1.61289285 
+O       0.80833398      10.04050100       9.74274697      -2.25094338      -0.22267708       0.44816000 
+O       5.62548502       4.97524534       5.22478212      -0.91128273       0.00400552      -3.95708242 
+O       0.48989819       4.73258343       4.64982227      -1.07472471       2.03732811      -0.22249601 
+O       6.06726043       9.91257164       4.40699002      -4.56989503       3.71680959       5.06862288 
+O       1.22437459       0.52068645       4.26572311       0.24369340      -1.20438106      -0.01517439 
+O       5.94571670       5.02497676       2.39356417      -0.17253536      -1.53887307       0.21013212 
+O       0.93640356       4.78884281       2.03220010      -0.85981470       1.47913330      -0.92325289 
+O       5.64859290       9.96516473       2.17984907       0.08946355      -0.18056561      -1.54854876 
+O       0.96636059       9.83638122       2.13882873      -4.07823970      -0.27899485      -3.45201632 
+O       5.98564857       5.05180049       7.66701996       2.78053686      -2.51040325      -2.89930880 
+O       0.53368606       5.07214774       7.38804294       2.10733394       1.28324522      -0.16109229 
+O       5.53035633       9.92535375       7.23322787      -0.34019036       0.21247673       0.71070836 
+O       0.34941009       0.01326941       6.76876344       0.36345992      -2.17804597      -0.07884113 
+O       3.61648824       7.73349373       9.61582235       1.19076638      -1.62440606       3.29045080 
+O       8.40605360       7.74373868       9.75624662       4.49758770      -4.38469731       3.30061436 
+O       3.22496926       2.30320751       9.78528972       1.70294667       0.01012420      -0.53149693 
+O       8.52156903       2.24712383       9.67222449      -1.94841900       2.05060465       0.22172895 
+O       3.46426849       7.73680653       4.51558368      -0.66682633      -1.23933361      -0.77852648 
+O       8.37715165       7.33549806       4.62005754       0.40780879      -2.70987352       0.70641120 
+O       3.15844470       2.58479916       4.39894683       0.82361870      -1.29773659      -0.42286244 
+O       7.67034456       1.59165788       4.46034362       1.14086697       2.30447447      -1.89428084 
+O       3.78747272       7.06343292       1.95433925      -0.55407024      -2.27946522       0.43108454 
+O       8.79136488       7.47553674       1.99992145       2.67133340       0.36160402       0.15783324 
+O       3.57225802       1.98127179       1.73040080      -0.30762912      -0.11613795       1.24920556 
+O       8.27247205       2.11492846       1.76977956      -0.88837864       2.34375837       2.31495924 
+O       3.10963475       7.86801675       7.20747443      -0.57155429      -0.37915971      -2.08968169 
+O       8.15146332       7.18617404       7.42595700       1.79997036      -0.56599612      -1.99279890 
+O       2.91409490       2.71964062       7.03676777       0.36436470       0.00966810      -1.48872039 
+O       8.07253797       2.27560982       7.09452620       0.10856026      -0.92775640       0.97949410 
+O       6.03792115       7.34867270       0.18633161      -0.68102461       0.10686801      -0.94015936 
+O       0.81302491       7.37368498      10.13664557       0.51087450       0.91330193       2.57926641 
+O       5.88203905       2.45231465      10.28162879       0.39836967      -2.91437337      -0.70265701 
+O       0.75523960       2.45720613      10.14878919       1.73926350      -1.71843698      -0.73741729 
+O       6.01681568       7.57330558       5.11660116      -0.27672134      -1.08930868      -0.30224838 
+O       0.62971186       7.08767875       4.99790205       1.31323124       2.29428382       0.16823509 
+O       5.41469234       2.05220660       5.30558201      -0.28238738       1.08446990      -2.22511463 
+O       0.11183484       2.49794971       4.85284858      -0.44338679      -0.89388383       0.43355962 
+O       6.51450326       7.45838335       2.37967171      -5.36728907       1.21523064       2.82770955 
+O       1.48812853       7.23416960       2.55811697       0.15233914       0.97173174      -1.09655007 
+O       5.78900964       2.51936800       2.50362837       0.69092397      -0.65061826       1.21029747 
+O       0.77698386       2.36993750       2.22232379       0.34202901      -0.94161747       1.44027565 
+O       5.84559406       7.50410098       7.98844226      -0.38552525       1.87426244      -1.71986066 
+O       0.60567970       7.52207193       7.86345423       0.72723531       0.17521764      -2.44692745 
+O       5.40421863       2.42287976       7.68338330      -0.44179278      -1.25608178      -0.05148700 
+O       0.64349911       2.20190715       7.69064705       0.24173875       1.04099625      -0.04445610 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.62997 pbc="T T T"
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+Zr       8.32294687       5.69697353       7.89692317      -0.12644933      -1.06839938       0.17887974 
+Zr       3.29679811       0.84718446       7.59021925       1.64491879       0.11896819      -0.27351425 
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+Zr       8.11524944       5.54679565       2.77976450       1.26446268       0.61880520      -1.14259916 
+Zr       2.94798692       0.37262694       2.41182257       2.28873285      -0.42220860       1.82179898 
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+Zr       3.27217895       3.03700653       0.15780274       4.93529807       3.18716060      -3.46911001 
+Zr       8.28861793       3.07767619       0.02230946       1.34057420       1.06623193       0.58053217 
+Zr       3.32724678       8.18865743       5.21155866      -2.83475768      -2.72925701      -0.37244472 
+Zr       8.55607325       8.23243908       5.29700750      -0.93407269      -2.43028275       0.87240749 
+Zr       3.30124488       3.18250538       5.02599090       2.41264038       2.91032917      -2.33901810 
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+Zr       0.71076396       5.45166202      10.10771203      -1.24864157      -1.99587231       1.41589030 
+Zr       5.92301275       0.54956761      10.25711178      -1.71336859      -0.51097524       3.09859913 
+Zr       0.84314407       0.45666183      10.18719739      -4.24467362      -0.22700364       0.02318951 
+Zr       5.81721594       5.96696278       5.39535554       0.20768179      -4.00772290      -3.25698577 
+Zr       0.53987424       5.51331245       5.14892039       3.17454178       1.68866993       0.98070687 
+Zr       5.69162729       0.46588766       5.06103856      -3.96772448       3.46370362       1.11623784 
+Zr       0.67922307       0.66335007       5.05461721       0.36873635      -1.01460107      -1.37789141 
+Zr       5.87602188       8.33742725       7.80944135       0.30619700      -2.09308115       1.37723500 
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+Zr       5.84114377       3.28039737       7.77174583      -5.10637067       0.14197315       3.42797293 
+Zr       0.79179949       3.01969113       7.45574630      -0.88626759       2.30129018       1.26415010 
+Zr       5.72981658       8.44397295       2.76228975      -0.72020713      -1.90021849      -3.77618536 
+Zr       0.74839228       7.83476599       2.41031324      -0.84038623       0.62989061       0.55786498 
+Zr       5.66869785       3.30669965       2.61600189       0.20941357      -1.16678658       0.65228159 
+Zr       0.46347367       3.14742857       2.55520154       0.74060427      -0.06508017       0.63229111 
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+O       9.68531624       6.81194785       9.00680624      -1.85679255      -0.87049734       0.16424158 
+O       4.39878350       1.87199461       8.83566375      -0.82282227       0.80749969      -0.26653667 
+O       9.36303010       1.62473901       9.37588542      -0.33567680      -0.63648735      -1.44778087 
+O       4.64124319       7.00536616       3.93032540       0.91266266       0.96119693       1.17900690 
+O       9.79417633       7.23202283       3.98874865       1.81578944      -3.36324224      -0.58066664 
+O       4.12563120       1.60780619       3.71099499       1.20971450       2.24660151      -0.56177412 
+O       9.40705256       1.96592212       4.08838602       0.79665034      -0.76675401      -0.51986128 
+O       3.87698255       7.14616409       1.60917054       2.90891771       2.98189557      -3.15933514 
+O       8.87058475       6.63611468       1.11748287       2.57457395      -2.23523261       2.01119917 
+O       5.26427080       2.32240329       0.89362466      -1.62179473      -0.50094262       0.72635626 
+O       9.57774628       1.31991181       1.40441851       2.13109142       1.72366539      -0.12643807 
+O       4.62004160       6.90960219       6.59861629      -0.49180191       2.31357502       1.17870562 
+O       9.60703523       6.64775921       6.58545240       0.88207902       2.00284158      -0.93356711 
+O       4.72939565       1.89900177       6.25912913      -0.65724681      -0.36342939       0.99454981 
+O       9.60390386       1.73153418       6.48676192       0.53038821      -0.60658604       0.42306532 
+O       6.99751164       6.85883055       8.90467639      -0.09088126       2.74402897      -0.35554020 
+O       1.65865656       7.02891883       9.50616580       4.40861074       1.96049081      -1.83095445 
+O       6.84997424       1.98887629       9.34619495       1.09976930      -0.27713523      -2.02982862 
+O       1.55403873       1.44520284       8.58059426       0.21636034       1.31596080      -0.19644460 
+O       7.37942227       6.98577586       3.94725639      -1.70828690       0.55797831      -0.43078526 
+O       2.19893314       6.50687433       4.03636818      -1.75121478       2.64577844       1.55319238 
+O       6.85484609       1.72366827       4.03370408       0.33809477       1.09693110      -0.24091347 
+O       1.71672464       1.72529999       3.32247118      -0.63360244      -2.15793412       0.19580783 
+O       6.70674996       7.43207253       1.07683951      -1.82515849       1.12721977       0.87384388 
+O       1.57061420       6.22709673       1.53462430      -3.01617618       1.52362293      -0.37916179 
+O       7.60453845       3.00431751       2.02173304       1.73374445      -1.52237317      -0.88695466 
+O       2.49978015       1.27223955       0.52042059       0.09890612      -0.77618785       1.52248695 
+O       7.22829334       6.78458730       6.41897962       0.77368199       5.28972383       0.99310586 
+O       2.09101805       6.83052899       6.50099329       0.62162559       1.00162011       2.06843481 
+O       7.04162799       2.45748055       6.60189417       4.22225486      -4.97673066      -1.04991172 
+O       2.21071030       2.01320246       5.98431862      -4.12499003      -4.98793674       2.75055340 
+O       4.50377594       9.80027187       9.26052324       1.26229117      -1.67773776      -2.85105740 
+O       9.82295614       9.18454971       9.22018604       1.31941952       2.82958649       1.35272831 
+O       4.83833476       4.27798735       9.27033851      -1.11808717       1.27459452      -0.43305486 
+O       9.86083303       4.13239927       8.80387866      -1.04897313       0.04542191       1.50167942 
+O       4.11739291       9.56145463       3.95870951       2.75762245      -1.30365835       0.50650119 
+O       9.33350504       9.48848620       4.02442473       0.72006239       3.74761674       0.13012593 
+O       4.39861199       4.38983260       3.74443261       0.27081748       0.03161768       0.64514589 
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+O       4.66068572       9.47930241       1.25689906      -2.17141370       0.85875777       0.86399384 
+O       9.38196132       9.00089058       1.48252808       1.64307472      -0.27892861       0.29657745 
+O       4.21744808       4.78612755       1.25603574       2.46383232      -4.48972137      -2.61007203 
+O       9.75281874       4.28861386       1.10173564      -0.59570230      -0.64851726      -0.09288060 
+O       4.30645159       9.42433008       6.72741955      -0.18019229      -0.71092999      -1.36754238 
+O       9.32614850       9.28806949       6.99172496      -2.98711194       0.90423937      -0.88899759 
+O       4.41712006       4.35029239       6.36592250       0.50330458       1.27966954       1.32905480 
+O       9.48340207       4.36806655       6.47041248      -0.72511978      -1.66868926      -2.03816202 
+O       7.21801867       9.54105732       9.16465058      -0.32210030      -0.38377470      -0.16175133 
+O       2.21689116       9.36270048       8.53356924       0.52346437       0.93025798       0.84700384 
+O       7.30706670       4.58804628       9.54908154       0.65576225      -0.48275904      -0.09037860 
+O       2.12418255       4.46667099       8.97263549       0.19999635      -1.29492762       1.86741691 
+O       6.72404728       9.32544101       4.19400128       2.90088352      -1.76514705       0.24936187 
+O       1.95766667       9.29539638       3.59541839      -2.15544399      -0.80080386      -0.21839697 
+O       6.98527225       4.53481514       4.17879658       0.53189682      -2.08703855       1.56714678 
+O       1.73861809       4.07943649       3.90884304       0.79983042      -0.24936913       0.50811119 
+O       7.01095011       9.93782776       1.79422526      -1.45325086       0.80801072      -1.85834166 
+O       1.90700817       8.89869899       0.96156608      -0.34376378       2.28675517       0.40087668 
+O       6.48639148       5.02568857       1.89115658      -0.15730504       0.72660013      -0.61624080 
+O       2.14825480       3.92168421       1.37569211      -3.16333860      -1.57753176       1.01876901 
+O       6.78382754       9.84427299       6.76203703       0.06094258      -0.21268227      -0.71745812 
+O       1.27790707       9.19465350       6.17639528       2.57992467       1.80554791      -2.26472100 
+O       6.77774114       4.69554828       6.90556855       0.70961716       0.74174289      -0.75429519 
+O       1.98606476       4.34744795       6.57581538      -1.16419052      -0.40139491      -1.20084666 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290107.31272 pbc="T T T"
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+Zr       5.00746766       0.40331634      10.19001330       2.14504261       0.06905047       1.86114892 
+Zr       9.98057519       5.37725585      10.23757073       1.52077369      -0.00330232      -2.15217895 
+Zr       5.37323783       5.03783809      10.18700829      -0.80005783      -0.81533920      -0.09012275 
+Zr       0.23260860       0.42515586       5.16493697       1.04966414      -2.46656646      -1.37003532 
+Zr       5.09976211       0.08991395       5.09516066       2.36571909      -2.79693541       3.19350135 
+Zr       0.30003201       5.65052980       5.45174536      -0.71618634      -1.45005594       0.13927415 
+Zr       4.87268241       5.25570072       5.03702101       4.21692458      -0.19409618      -0.08040123 
+Zr       0.35963568       2.73548231       2.67577751      -3.98449377       1.47596142      -1.44435108 
+Zr       5.43464788       2.65583156       2.39475744       1.89721860      -0.32084718      -1.33621526 
+Zr       0.13800542       7.65896963       2.51708730      -1.67290328      -0.27027786       1.07684688 
+Zr       5.17368134       7.53442075       2.17130710       0.12635629       2.19600846       0.83785976 
+Zr       0.44613499       2.80116013       7.36367209      -4.30662983      -1.44482701       3.71402776 
+Zr       5.18280771       2.76968853       7.32159271       2.76240195      -2.80095566       6.87335102 
+Zr       9.69194784       8.11752744       7.70245050       3.05512713       2.95794260       2.14865409 
+Zr       5.18700664       7.96756334       7.75651808      -0.05825146       0.51356892       1.92687836 
+Zr       2.67817308       0.17409564       2.37214335       2.29982338      -2.00435814      -1.85418331 
+Zr       7.95979507       0.01862883       2.58353228      -1.15511284       1.16194116      -2.54048550 
+Zr       2.42662392       5.11132356       2.95111420      -0.88115254      -0.00351804      -4.45710099 
+Zr       7.94761791       5.43312293       2.57230558       0.80444691      -0.61539692       1.36031196 
+Zr       2.63076279       0.25022667       7.89134090      -0.05800010       0.47717040      -1.12929091 
+Zr       7.78531161       0.84212718       7.21848744       2.51195076      -2.48855817       1.83078488 
+Zr       2.64244255       5.25354842       8.16783939       0.84735403       1.01313712       1.60173773 
+Zr       7.57239445       5.31407908       7.33359742       2.33575001       0.14331500       2.07003505 
+Zr       2.52115483       2.50857392       0.09588671       1.92051633      -1.52074083      -1.61063725 
+Zr       7.91772883       2.88201525      10.33713829      -0.16468242      -2.10257982      -0.94284158 
+Zr       2.42077979       7.84085330       0.18033904       3.49564045      -0.58483836      -1.74339835 
+Zr       7.70388646       8.25322933      10.24121994       0.29294771      -0.80146260       0.19628528 
+Zr       3.06946481       2.49382605       4.87967698      -2.53389891      -0.94691636       0.30261818 
+Zr       8.05516492       2.97800825       4.74123624      -1.35834152       0.18224139      -1.20202121 
+Zr       2.78468273       7.68707961       5.31104470      -0.51750614       0.41628535      -1.31489180 
+Zr       7.76945058       7.97158033       5.08332615      -2.27534337      -1.61803931      -1.20347139 
+O       1.51164774       0.69838213       0.81178500       0.84910776       2.94104646       0.77208689 
+O       6.14917166       1.80014145       0.54281585       2.75227998       1.11692867       0.47860030 
+O       0.74703350       5.80073316       1.69783513       1.78845301       0.95520496       1.19737765 
+O       6.19370036       6.92300780       0.53582459      -0.82330734      -3.01464861       0.35198690 
+O       1.61321107       1.87458006       6.07402939       0.19322499      -0.03814154      -0.87011034 
+O       6.68282631       1.51593217       5.66861988      -1.04584335       1.35985623      -0.94613436 
+O       1.35749018       6.97607653       6.74787915       0.02363122       0.16628670       0.18884556 
+O       6.46545547       6.32687666       5.73247426       0.46503525       1.41645053       0.20905770 
+O       1.41915497       1.13872720       3.39100500      -1.98784443       3.38091367       3.32417903 
+O       6.91088577       1.61753365       3.13294653      -0.39268996       0.37174671       0.91140096 
+O       1.41273292       6.70225072       3.90176905       0.42781313       0.12157121       1.18219238 
+O       6.84931732       6.89363350       3.35227329      -1.67009434       0.14083889      -0.93713149 
+O       1.50243037       1.47697110       9.06457443      -0.63661393       2.61048881      -1.14178946 
+O       6.32603955       1.26972418       8.23513789      -2.05754437       0.94191967       1.44825221 
+O       1.57368298       6.17186776       9.72525389       0.86840643       2.58262349      -1.01956070 
+O       6.97084414       7.09379609       8.24067881      -1.58116741      -1.28637272      -0.02283327 
+O       4.02460365       1.45162860       1.36101870      -1.86163689      -0.24977388       1.59352794 
+O       8.95861556       1.43509537       1.03008328      -0.80957727       1.85256205       0.45485853 
+O       3.57397773       6.43383957       1.51787519      -0.62327425       1.36429547      -4.57578669 
+O       8.71524996       6.86388946       1.43968878       0.36866248       0.25156197      -0.77109416 
+O       4.05936214       1.23410301       6.56921517      -0.58316918      -0.10176917      -1.36340230 
+O       9.13275062       1.75511066       5.92743099      -0.61809376       2.43743148       1.94723996 
+O       3.95851127       6.26130892       6.60196436      -0.32270379       0.27531557      -0.71503844 
+O       9.08983977       6.73525916       6.63559356      -2.04568570      -1.94959348      -2.30370740 
+O       3.81680601       0.93689814       3.94724985       0.02834395       1.97446891      -2.07623028 
+O       9.24129101       1.54753858       3.60874102      -1.58417967      -0.11781889       1.85814240 
+O       3.85640470       6.21525721       3.53725127       3.12584933       0.53284586       6.51616746 
+O       9.05311720       6.37835284       4.16407081      -0.92513129       3.64228854      -0.80324391 
+O       3.99092195       1.65424689       9.02279021      -1.76938542       1.06976838      -0.31102508 
+O       9.03700760       1.99103594       8.69383968       0.04194517      -1.80365078      -0.65429444 
+O       4.18851325       6.49262546       9.27729008      -0.49409896       0.79263332      -0.64642305 
+O       9.05883570       6.86313893       9.18701490       0.39894621       1.16357106       0.35020802 
+O       1.91213474       3.36107661       1.73791312       2.32248498       1.47701997       0.34373888 
+O       7.07669405       4.07619312       1.35564936      -1.02245512       1.33814160      -1.57771762 
+O       1.55374754       8.72572572       1.64911238      -0.98274618      -2.26223543       1.50947452 
+O       6.48728136       9.09149813       1.58317859       1.21349307       0.44191648       0.10355055 
+O       1.41587379       4.36493570       6.81677069       0.98884582       0.90704923      -0.20854881 
+O       6.41821474       4.09426803       6.48210422       0.69573703      -0.51099616      -2.34802932 
+O       0.35211268       0.34341689       7.22305549       1.44013612      -2.18855382       0.48430956 
+O       6.19932588       9.11281359       6.59762213       0.40902319       0.01153044       0.16212992 
+O       1.51667423       4.20960159       4.42305077       1.89693937      -2.40054042       0.20792097 
+O       6.64239777       4.27575798       3.64753683      -1.52519843      -1.00728499       2.73825241 
+O       1.57226560       9.11417496       4.72264987      -0.34165285      -0.12589225      -0.10293939 
+O       6.57914137       9.23075216       4.11507346       2.58159455       0.62632602      -0.70845884 
+O       1.57419428       3.96664294       9.61728959       0.56232339      -0.49190156      -1.57060004 
+O       6.52393540       3.77885991       8.91287514       1.26970099       2.54481064       1.32479590 
+O       1.22621027       8.98960144       9.23746573      -0.48021520      -0.85194699      -0.95689479 
+O       6.25991019       9.23306581       9.46791041      -1.30951311      -1.09583559      -1.45271068 
+O       4.54098215       3.80890203       1.16678928      -1.32352942       3.95011637      -4.36959485 
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+O       3.97308126       9.20211779       1.20791851       0.69375746      -3.07582608      -0.47650761 
+O       9.25777779       9.34700283       0.86870405      -1.12692756      -4.22218168       2.20871081 
+O       4.19472724       3.64466032       5.99100377      -2.75254555       2.97578132      -1.93472150 
+O       8.95652190       4.18317929       6.14709816       0.17089910       0.57529794      -0.43524430 
+O       3.51007398       9.06707016       6.46454363       0.46331662       0.32634675       3.20403410 
+O       8.62374917       9.35363295       6.26404806       1.29601294      -1.38117263      -1.38497430 
+O       3.95789928       3.57358842       3.48869388      -0.52775028       1.76844209       0.86788555 
+O       9.55103583       4.29893780       3.73237082      -2.25224602      -3.05819771      -2.01308048 
+O       4.19847095       8.62267930       4.37955063       0.42812102      -1.69289318      -3.48748723 
+O       9.22636882       9.27894306       3.73925407       0.33580879      -2.80683003       0.26905362 
+O       4.23372293       4.02919679       8.62504632      -2.25777674       1.56292522       0.19749008 
+O       9.38819058       4.28717921       8.52577537      -1.15727573       2.18632213       0.99414618 
+O       3.79504776       9.40113371       9.08789931      -1.30474630      -4.25283831      -1.46287162 
+O       8.60626816       9.51199652       8.72043195      -0.19530857      -0.86268042       0.84022303 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290108.75253 pbc="T T T"
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+Zr       6.45502570       2.54038507       9.34440398       0.32784692      -3.09058573       1.63328113 
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+Zr       1.34070636       2.37714638       4.01227876       0.60299382      -0.18909974      -0.61431733 
+Zr       6.35303014       2.51956056       4.10887810       2.58918759      -3.50817631       0.93021897 
+Zr       1.38775163       7.11729436       4.10728589       0.20514757       4.14573574       1.57587309 
+Zr       6.25119611       7.40541295       4.35458657       1.87273772       1.99299485      -2.63459715 
+Zr       1.71016676       5.09855555       1.48544553      -0.39045255      -2.57696209      -2.73139931 
+Zr       6.26137324       5.12155817       1.76415012       2.69115385      -3.75861607      -2.30197658 
+Zr       1.45334456      10.12917173       1.25246803       2.38249398       1.09818727       1.67210115 
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+Zr       1.02135279       4.81768458       6.59481533       3.32689093       1.05978233       0.90171786 
+Zr       6.36813023       5.12732411       6.96633475      -0.35446074      -2.97290621      -0.47806299 
+Zr       1.34107790       9.93819569       6.70628704       0.55017798      -0.31544291      -0.61546589 
+Zr       6.56834052       9.81146209       6.57731714      -0.24525013       2.33706830       0.98519702 
+Zr       4.21053193       2.57012009       1.51125601       1.39795143      -3.50879655       0.64940961 
+Zr       8.83963709       2.10369634       1.41982424      -0.53611804       1.37771158       5.07020085 
+Zr       3.80270191       7.78628297       1.18096839       1.42608983      -0.82779232       2.24113129 
+Zr       8.92216202       7.36768773       1.70762719      -1.95771845       1.44210775      -0.69073764 
+Zr       4.32853653       2.65553731       6.84333116      -2.92644681      -2.61038787      -0.71988407 
+Zr       9.05147104       2.36598429       6.56131031      -2.92662477      -0.97697513      -0.24219091 
+Zr       3.94197617       7.36277458       6.62407506      -3.34676757       1.44109454       0.05009477 
+Zr       8.88291623       7.02766539       6.81338142      -2.87609853       5.42512507      -1.78997105 
+Zr       3.39290651       5.02611540       9.14637208       1.82332029       2.51882920      -1.63893406 
+Zr       9.02340454       4.96076516       9.68566211       1.01119629       2.77423897      -1.59333013 
+Zr       3.89637342       0.25670776       9.01098708       3.21706614       0.47648807       2.99284652 
+Zr       9.01410338       9.80280974       9.17261902      -5.82129706       4.53537651       4.56500080 
+Zr       3.56585530       4.84072134       4.11514474       5.19323758      -1.77337645       2.07480110 
+Zr       8.95871755       4.72770582       3.95149480       1.70108155      -2.18628246      -0.94442216 
+Zr       3.61071416      10.03299915       4.11959424       2.20800255      -0.18407075      -0.59601425 
+Zr       9.22221587       9.76667780       4.23452833      -1.28336658      -0.27076248      -2.06514541 
+O       3.31520927       3.63280972       0.12811937      -1.27259367       1.66152573       0.61018933 
+O       8.30173378       3.46618223      10.33388457       0.10112467      -3.70456953       1.06535992 
+O       2.99453109       9.09188121      10.33986536      -2.59825325      -1.02031028       1.70460378 
+O       7.66304650       8.42757116       0.10618069       1.47500218       0.46307499      -0.57311789 
+O       2.96070842       3.39729840       5.40956552      -3.70578534      -0.46877822      -1.84096704 
+O       7.99589328       3.47851484       5.10580619      -2.25884243      -0.46987959       2.08573030 
+O       2.88670508       8.38250676       5.19735935      -1.00709030       0.75598555      -0.68259309 
+O       7.88240938       8.44291521       5.28569819      -0.15686206       2.09611698      -0.00508825 
+O       2.63867913       3.63941622       2.81797378      -1.27025773       1.30407786      -1.42479586 
+O       7.75699252       3.53184500       2.68006897      -1.86564917       1.31053975      -0.71562457 
+O       2.47038725       8.79714390       2.61975442      -0.50946635       0.04102118      -0.45497826 
+O       7.89189204       9.11040386       2.53206145      -0.18691669      -1.86985498       0.02737295 
+O       2.49046508       3.98007557       7.81895575       0.56563290      -2.01187390       1.09666664 
+O       7.48064553       3.33076617       7.94442203       1.13497534       2.70566183      -3.96798392 
+O       2.68863795       9.08332409       8.04636458      -5.12045528      -2.39931619      -2.41182732 
+O       7.46717703       8.52387021       7.87500543       0.05721966      -0.30340461      -0.42770404 
+O       6.14042002       3.25980561       0.71804882      -2.96928709       2.87790888       1.25545202 
+O       0.70419035       4.16377805       9.95106495       2.29188630      -0.45088717       1.71456050 
+O       5.39877635       8.85213025       0.21097923      -3.76120955      -3.45605155      -1.60207460 
+O       0.16491621       8.72605853       0.47223485       0.77948890       1.28659976      -1.00865804 
+O       5.13852536       3.90046514       5.61937652       4.80525971       2.38746199      -0.87837453 
+O       0.13861747       3.68124858       5.31294023       1.79002300      -1.64774654      -0.44087253 
+O       5.17825340       8.77157734       5.62954341       1.22108332       0.11673530       0.26183420 
+O       0.43518370       8.51508593       5.54678382      -0.44560328       1.00333563       1.06178144 
+O       5.15164569       3.70366190       3.10794278      -2.33016522       1.73350200      -1.22298179 
+O       0.01794561       3.43767656       2.72985042       0.84339457       0.42374268      -0.80923296 
+O       5.06871247       8.62405364       2.99747490       0.35924727       0.97549575      -1.40481590 
+O      10.02854060       8.20804138       3.16716533       0.11377791       0.22468376      -0.07393406 
+O       5.02523723       3.78235675       8.33772404       0.76367824      -0.05897047       0.88493039 
+O      10.11405220       3.63222426       7.72923768      -0.77031490       0.02292544       1.70778808 
+O       4.84317033       8.70705030       8.33826298       1.05915531      -0.16131314      -3.14029037 
+O       9.93593432       8.69831466       8.13614206       3.66813880      -2.83152726      -3.74172598 
+O       2.56430603       6.47063424       0.04276631      -2.06085450      -0.02334308       2.11466362 
+O       7.55575354       5.82869666       0.56593460       2.25829912       1.41988907      -0.96877523 
+O       2.74160407       1.39648087       0.02241736      -1.41418043      -1.22534884       0.24307366 
+O       7.58739567       1.05872380       0.42608756       0.99435451      -1.67531454      -1.22920454 
+O       2.59366059       5.99299371       5.48035018      -1.13924222      -0.27584245      -0.07910683 
+O       7.55892531       6.12608290       5.69222651      -1.84616593      -1.97131530       0.77035475 
+O       2.20152763       0.80166460       5.25800756       0.84990146      -0.03381891      -0.71016187 
+O       7.45767853       1.15226497       5.92248540      -0.23099325       0.92414257      -4.67708458 
+O       2.90497229       6.15792087       2.79059103       0.67148136       1.91410901      -1.69819816 
+O       7.94068630       6.16708093       3.13423446      -1.16977973       2.86225052      -1.64019613 
+O       2.93860867       1.45504479       2.63912975       0.20018712      -2.71507163       1.22630984 
+O       8.36884127       1.16046790       3.36378082      -1.56113555       1.05822599      -0.51507222 
+O       2.32021770       6.47357782       7.87327885       1.90768913       0.62626043       0.76727500 
+O       7.82891064       5.87985200       8.27257769      -2.30966440       1.18462432      -1.54114994 
+O       3.02741030       1.32868686       7.77712364      -3.54402673       2.70547583      -1.53212056 
+O       8.13476790       0.81581377       7.90974530       1.32684733      -0.88343060       3.25305301 
+O       4.89633922       6.27739435       0.13068550       1.26380018      -0.00657047       1.29575992 
+O      10.10281871       6.33234008       0.45350683       0.70743708      -0.12419565      -1.29478741 
+O       5.16047348       1.18421100       0.02056974      -1.56023320      -0.43524357      -1.02098134 
+O       0.28993435       1.41097991       0.53476111      -0.45763515       0.55486426      -2.79851323 
+O       5.10054430       6.27170481       5.35299385      -1.27957776      -1.54726638       2.56238377 
+O      10.06694548       6.08421639       5.52516697       0.33647416       0.05844367      -4.39409384 
+O       4.91108007       1.23537549       5.25248422      -0.37123471      -0.05752729      -1.77513916 
+O      10.07702359       1.01786345       5.45258027       0.11370006       0.54054505       1.50456496 
+O       5.38577443       6.19715187       2.97790218      -2.16247238       1.65710251       1.59619435 
+O       0.63610387       5.84098736       2.76994208      -4.52884871       0.76665291       2.96022901 
+O       5.60283033       1.30148576       2.45101529       0.41944657      -0.95664118       1.44498675 
+O       0.53171684       0.95414534       2.86193305      -0.17662661      -2.62323124       0.04327308 
+O       4.79387934       6.06640423       8.03425938       3.62241015       1.01565304      -1.64996343 
+O       0.14541719       6.42480105       7.73865076       1.71523695      -2.35554309       5.08842153 
+O       5.47364477       1.21667192       7.58161630       0.35070864      -1.10331735       2.96798073 
+O       0.45027677       1.04214509       8.26220582      -1.36093054      -2.43766524      -1.67471936 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.98011 pbc="T T T"
+Zr       1.75186219       3.12076123       9.23003671      -0.47625713       0.29457687      -0.08602244 
+Zr       6.89296890       3.22135911       8.98098594      -0.76748975      -2.04696340       0.64322897 
+Zr       1.86463808       8.08395846       9.05959225      -3.29460017       0.79569440      -2.05167996 
+Zr       6.85702429       8.28787543       9.04005224      -3.02666576       0.86389699      -2.56050242 
+Zr       1.88906316       3.03355112       3.80788627      -1.04209829       1.48203105       0.42487901 
+Zr       6.98276162       2.76428337       3.67699309      -1.96570743       2.54923339      -0.47260943 
+Zr       1.88172459       8.16204167       4.00275802       0.09242796       0.74897736      -1.34827067 
+Zr       6.48233104       7.96735196       3.45955740       1.16572616       1.01775613       2.36276533 
+Zr       1.51900661       5.55492588       1.27209246       2.33527314       1.83171984       0.04291995 
+Zr       6.74501624       5.71426307       1.24778776       0.48616305      -3.12906830      -3.44750577 
+Zr       1.83388227       0.74760366       1.27633717      -1.66161282      -0.75340788       1.34200105 
+Zr       6.77204251       0.41506726       1.06413156      -2.32833412       3.64937967       1.08281379 
+Zr       1.28266170       5.56460396       6.37505910       3.52039552       0.95636220      -2.21362853 
+Zr       6.93992183       5.73110109       6.18037556      -0.16242940      -1.15730424       2.12708307 
+Zr       1.58012104       0.28984746       6.31860937       1.96978535      -1.09403033       1.82237324 
+Zr       7.02179628       0.68007008       6.41704471      -2.16278641      -3.18671697      -0.14553262 
+Zr       4.23576943       3.19605311       1.22300242       3.79803973       2.38553654      -2.28819866 
+Zr       9.33232568       3.17615267       1.30544145      -0.67896575      -0.17464537       0.94319937 
+Zr       3.93049475       7.95928229       1.22083207       1.26220695       1.52737831       0.20424439 
+Zr       9.56634379       8.24528728       1.05972848      -0.19975849       0.89682693      -1.70850456 
+Zr       4.08622059       3.00161875       6.33851422       2.27848433       0.34347138      -0.34769625 
+Zr       9.68528681       2.71307904       6.48231494      -2.67793421       2.87026788      -1.23725874 
+Zr       4.35745756       8.15045925       6.49990913      -0.82967647      -0.18548249      -0.86043486 
+Zr       9.15296025       8.09362679       6.37146348       4.18021479       0.32011994       1.17649388 
+Zr       4.40728518       5.58622110       8.53772873       2.37324929       0.78361443       4.33300755 
+Zr       9.20902836       5.58696926       8.97142863       1.23314973       0.87557398      -1.06553813 
+Zr       4.41906728       0.72407350       8.90822713       2.05718720      -0.95962740      -1.38140050 
+Zr       9.24105181       0.63347657       9.09935680       1.54279234      -2.42942746       0.26318066 
+Zr       4.57557967       5.30996088       3.77850475      -2.84860940      -1.97105091       0.22851847 
+Zr       9.31526628       5.83936347       3.69330485      -0.29145673      -1.40298573      -0.64644762 
+Zr       4.51542644       0.35100486       4.04974853      -0.61188853       0.97364132      -3.44193422 
+Zr       9.27177725       0.34961142       3.65345158       1.20861224       2.73710757       3.20359134 
+O       3.13707421       4.56701052       0.14885369      -0.27609539      -2.08300415       0.86952509 
+O       8.16982240       4.41140664      10.21520376       1.61040488      -0.24180327       1.62660282 
+O       2.40878312       9.22185274       0.58853438       2.89833705      -1.32685289      -0.66898977 
+O       8.13411853       9.47687896       0.25959214       0.13394615       1.35285593      -0.35340349 
+O       2.82792797       4.58457602       5.26917893       1.34242682      -2.35198842       0.26764082 
+O       7.90822845       4.75180782       4.69695308      -0.49436034      -0.13048285       0.96887006 
+O       3.37830430       9.51895925       5.29251153      -4.08078532      -2.13213021       4.18161744 
+O       8.34401776       9.67355589       5.63267872       0.25021115       2.76757118      -1.83467638 
+O       3.06564233       4.68520721       2.59643462      -0.88775730      -1.37748991       1.09602991 
+O       7.90367870       4.30915924       2.37177568       2.29246760      -0.91367681      -0.87395992 
+O       2.75440297       9.67415120       2.99049993       1.34876933       2.17472464      -1.62211498 
+O       7.97298578       9.19612075       3.35746763      -0.79196969       0.37789570      -2.88775800 
+O       3.10511558       4.20627862       8.34230664      -0.57441894      -2.55328044      -4.38635291 
+O       7.92162909       4.15468985       7.69777753       2.62019081       1.32990443      -2.23698522 
+O       2.89203571       9.47406438       8.23213793       2.36509296       0.10945432      -0.85343067 
+O       8.32496793       9.12937874       7.96610532      -0.62284787       1.60679083       1.96374595 
+O       5.82950827       4.38172710      10.04282049      -1.97575616       1.25936445       0.16672742 
+O       0.71335956       4.48671372      10.30996837      -1.70870432      -2.77321909       0.24880715 
+O       5.73361560       9.52321198      10.07986086      -1.16733367      -0.28319053      -1.15010426 
+O       0.49931000       9.48458353       9.83557653      -2.86269985       0.11427669       1.01167406 
+O       5.28277675       3.55164587       4.61508624      -0.72319973       1.50055838       1.03392074 
+O       0.37765177       4.19459903       5.09560800      -0.72231315      -0.99774603       1.40182570 
+O       5.63058416       9.01631706       4.81329772       0.45357258       0.40795846       0.87200468 
+O       0.67217107       9.23506423       5.08152387      -1.88515755       1.34407427      -1.28200155 
+O       5.71802148       4.07093491       2.28047688      -1.77557746       1.28004177      -0.48255287 
+O       0.32567161       4.48028324       2.67247232       0.69468952      -0.21805153      -1.94485430 
+O       5.54124241       9.35157213       1.99298147      -1.14583547      -3.47341664       2.75573794 
+O       0.34906233       9.53009159       2.52683015       0.90995338      -1.66880730      -3.68679680 
+O       5.55269791       4.44343701       7.19497063      -1.49941907       0.84854743      -0.25310609 
+O       0.48837108       4.34560418       7.82276766      -0.40981735      -2.40401966      -0.69723884 
+O       5.69773839       9.59449772       7.50243838      -0.84928939      -0.78674321      -0.57690363 
+O       0.54724841       8.97679544       7.35580602       0.91737311       3.05710933       0.65507406 
+O       2.70840920       6.99874759      10.36051912      -0.47258944      -2.15207614       1.24669786 
+O       8.04327980       7.11798264       9.90271303       0.97173307      -3.78204385       2.62423430 
+O       2.92762749       1.54559252       9.88031303      -1.88823647       1.77602064       1.47088381 
+O       7.93078371       1.74013148      10.15637701       0.96453127       1.29050575       0.15743519 
+O       2.73593758       7.10734445       5.34770132       2.11640102      -0.79083645       2.38105078 
+O       7.62081946       7.42431424       5.18004183       0.69071329      -1.59491259      -2.07649309 
+O       2.92917531       1.68064303       4.84752225      -0.54549965       2.40087017      -1.14034892 
+O       8.40132911       2.05722237       4.94378494      -3.62746974       0.46154092       0.75421116 
+O       3.16961043       7.17525329       2.78644980       0.26706775      -2.10157204      -1.07661120 
+O       8.04049156       6.90230202       2.33070532      -0.76717512      -0.00858264      -0.32260135 
+O       2.96149795       2.20444739       2.15721028      -3.11092337      -2.05563590       2.00512211 
+O       8.10396050       1.70704234       2.37260268      -0.83123891      -1.14126881      -1.10649666 
+O       3.08096673       6.86645400       7.82942510       0.75120687       0.06235815      -1.10661324 
+O       8.24941752       6.59521731       7.45646247      -0.85924911      -0.72193280       0.03976364 
+O       3.49405546       1.29319230       7.10043879      -1.56055510       0.99764547       0.83861565 
+O       8.06986904       1.58148716       7.62819391       3.64760774       2.46835727       1.33942079 
+O       5.09420938       6.79097865       0.06765234       1.95129153       0.37376283      -0.95287569 
+O       0.17541557       6.68942230      10.37235271       0.82262927       1.35519899      -1.26257529 
+O       5.35270050       1.82043289       0.14591453       0.52128036      -0.13927566       0.22413655 
+O       0.51313873       1.90876966       0.10552472      -1.47734920       0.73179725      -1.87546276 
+O       5.40905080       6.62546852       5.10216093      -1.17913579      -0.38034207       0.13616822 
+O       0.45199838       6.87365215       4.90689300      -3.39496653      -2.18470532      -0.14611469 
+O       5.51834648       1.37828293       5.48414207      -0.31761751       1.82127243      -0.63487768 
+O       0.21927762       1.46195763       5.07380633       3.90381209       0.24969006       0.83389786 
+O       5.51379946       6.56662463       2.48004395      -1.30169567       0.37917020      -0.21573668 
+O       0.18895348       7.02145745       2.17837569       3.59537865      -2.35959090       4.17243763 
+O       5.47339580       1.48126326       2.64483165       1.77735315       1.65514435       0.71577416 
+O       0.20502851       1.80941375       2.45180803       2.78359316       1.19497700       1.70581035 
+O       5.65814554       6.99767242       7.62974919       0.48184291       0.08047016       0.33647391 
+O       0.59409265       6.85177343       7.55474916      -1.00889344      -0.70289452       2.33081645 
+O       5.65878985       2.05727002       8.05460537      -1.42671567      -0.82950520      -1.44492717 
+O       0.64437498       1.58926526       7.72096177       0.66133430       0.41871269       1.82307518 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.08841 pbc="T T T"
+Zr       6.23539913       0.69523541       5.37886806       0.15948389       2.35008082       2.55760964 
+Zr       1.09155994       0.62661779       5.67393115       3.00124700       1.45345255      -3.85350924 
+Zr       6.10103742       5.79735873       5.47747711       2.23058193      -0.70624023      -2.74288538 
+Zr       1.09210224       5.83653418       5.34057843       0.24891149       0.58850873      -3.30702381 
+Zr       5.92872182       0.58904263       0.09706171      -0.53148408       0.90709124       0.81256011 
+Zr       1.16894335       0.60986033       0.15311910      -1.45282148      -1.01768380      -0.89742241 
+Zr       6.39506218       6.01111874       0.16632371      -1.58486104       2.01180049       1.17260244 
+Zr       1.22779865       5.84827616       0.07502039       0.41745746       0.28677843       1.34683540 
+Zr       6.52759643       3.52291443       7.92933597      -4.03088097      -3.05481633      -2.45579120 
+Zr       1.02355857       3.32203531       7.80242339      -0.34783234       0.23906857      -0.38299472 
+Zr       6.34061795       8.47716465       8.14528574      -1.25757564      -0.89644407      -2.19118830 
+Zr       1.14192882       8.45973232       7.90241625       2.70934236      -1.92417631       1.13145186 
+Zr       6.25249795       3.34265878       2.61544024       0.85589040      -0.11895901       1.28817769 
+Zr       1.22678146       3.31945468       2.68560071       0.00486587       2.77003639      -1.35675335 
+Zr       6.36782442       8.29984216       2.80606644      -0.44943777      -1.00085207      -1.08846022 
+Zr       1.06910904       8.50425291       2.86726277       0.16734165      -2.70638984       2.51736690 
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+Zr       3.64112544       0.87055697       7.79383926      -1.31433957       1.38606933       2.19779239 
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+Zr       3.63993954       5.88224332       7.90345542      -2.13123417       1.79329667       2.31196935 
+Zr       8.84262026       0.91557697       2.64989184      -0.84918653      -1.60338892      -1.36690077 
+Zr       3.61088430       0.67154292       3.04739724      -0.55985779       0.16654611      -0.00955055 
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+Zr       3.76390914       5.62416835       2.91955453       0.30994859       2.82220247      -3.39458098 
+Zr       8.49598324       3.04525332       5.18487927       0.10902779       2.45052301       0.63555521 
+Zr       3.73211916       3.50113842       5.53123854      -0.08719796      -2.11617809       0.38500312 
+Zr       8.45889039       8.10415819       5.51640850       1.54171008       2.44825681      -1.50334588 
+Zr       3.95414220       8.38196443       5.22196696      -2.62153448       0.90801109       0.43491804 
+Zr       8.38060060       3.07594195       0.08297837       6.72954893       4.72933710      -1.56150484 
+Zr       3.93919314       3.38772450       0.31637352      -1.37581746      -1.27587425      -1.47320637 
+Zr       8.77806055       8.81601807       0.00188080      -0.22848251      -1.63962947       1.29553422 
+Zr       3.50551515       8.36370761       0.46986523       2.29315874       3.17688133      -4.52711917 
+O       7.26963749       1.95115377       6.63384392       1.89456835       1.54957617       0.81362511 
+O       2.43172051       2.18003483       6.54905005      -1.05812000      -0.98906596       0.29032577 
+O       7.27228859       6.98500654       6.59275234       0.20707803       0.17708813       3.38731146 
+O       2.03252896       7.05007632       6.73451251       1.14564670       0.22882465      -1.21100497 
+O       7.83744224       2.48394210       1.72664009      -1.31277636      -3.45978295       3.91144738 
+O       2.04310364       2.00863655       0.86137393       3.11790363       2.40124088       2.67549323 
+O       7.70053161       7.20060746       1.60213366      -1.46365489       1.82400949      -1.71755793 
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+O       7.03841978       2.29856263       9.39502007      -3.33560456      -2.73057348      -1.17484534 
+O       1.30618702       1.54531102       8.55507118      -0.01960523      -0.65116453      -0.40456406 
+O       7.71584647       7.34831928       9.31921931      -0.13175855      -0.81233003       0.17975791 
+O       2.62788709       7.23307964       9.11359428      -0.28532165      -1.49414984       0.48260338 
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+O       2.15227768       1.77373051       4.02724071       1.60621070      -0.17626736      -1.59757965 
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+O       9.98025904       2.27739989       6.07436513       2.29018078      -1.97305280       2.04596252 
+O       4.80366371       2.15425577       6.82963718       1.19512592       1.85780724      -0.85804265 
+O       9.56496195       7.59777472       7.11356198      -0.45354410      -3.34891361       1.57359003 
+O       4.87495160       7.06935560       6.30388694      -1.24312340       0.37681222       4.10273540 
+O       9.22091975       1.09334584       0.22442294      -0.36779288      -0.61612362       0.67329113 
+O       5.41121971       2.30658534       1.07289429      -0.62739962      -0.99930437       2.08997924 
+O       0.12226917       6.52380607       1.75796938       1.68371502       2.25156253      -1.31085167 
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+O       4.19381343       1.67972133       9.55804919       0.24093971      -1.27973337      -0.68328459 
+O       0.21506579       7.39275150       9.47866517      -1.02471702      -0.22886769       0.36528718 
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+O       2.33431594       4.64479678       6.67917841       0.15920619      -0.54145195      -1.44764084 
+O       7.58861706       9.60323304       6.73991198      -0.32650073      -0.45042809       0.93801110 
+O       2.53473928       9.67644337       6.75502909      -1.88163578      -0.82824466      -0.20630932 
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+O       2.59518703       4.43790681       1.23073514      -0.32084590       2.09176117       3.19859440 
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+O       7.35866381       9.78494810       9.19286861       1.82032529       1.45739926       0.90530089 
+O       2.29436305       9.64253433       9.35317801       1.56430442      -0.73626964       0.09059763 
+O       8.12432705       4.66660847       4.09675696      -3.01124117      -1.88953413      -0.15504356 
+O       2.66182853       4.60624218       4.10481746      -1.17825439      -2.47958760       1.53781555 
+O       7.19617371       9.51546995       4.44342926       1.72593018      -2.63434440      -2.80228333 
+O       2.36987794       9.27518704       4.54580396      -1.43324529       2.06108280      -2.97850197 
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+O       4.87956371       4.74327376       6.70604678       1.92276270      -1.69674157      -0.32440962 
+O       9.96562093       9.64119226       6.55549807       0.07348231       1.90224683       0.46123115 
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+O       0.13769767       3.58107759       1.10463957      -0.52860553       0.09407036       0.25970546 
+O       5.22216978       4.69790669       1.42785576      -0.53242168       0.32492484       1.03222265 
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+O       4.86524167       9.60158901       1.57907279      -0.82290765       2.25985998       1.17884006 
+O       9.69788457       5.04214857       9.76357373      -2.33866035       0.17623925      -2.98951935 
+O       4.52630062       4.44211439       9.23042671       2.00613855       0.52356434      -1.40005200 
+O      10.02049114       9.63356085       9.04063464      -0.67410730      -0.59461779       1.32891129 
+O       5.01171002       9.35964058       9.36791129      -1.33990646       0.23136359       0.14599637 
+O       0.23528150       4.96105380       3.53373459       2.70624165      -0.80818423       2.08285923 
+O       5.32828383       4.33068604       4.27670697      -0.29658297       2.95046802      -0.39807508 
+O      10.01298116      10.14834774       3.93423516       1.03441111      -1.08480869       0.02074805 
+O       4.88773228       9.86456917       4.17815581      -1.36810725      -1.92524814      -0.93663740 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290114.82955 pbc="T T T"
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+Zr       5.67904117       0.70071414       9.91003391       2.13484804       0.27984921      -1.03099508 
+Zr       0.38558585       6.08672066       9.82483420       2.90074269       0.25107776      -0.71411344 
+Zr       5.73356443       5.97535904       9.98702759      -0.48421299      -1.18715511      -0.51778454 
+Zr       0.55202865       0.91680465       4.47524613      -1.14255231      -2.07273553      -0.70484222 
+Zr       5.57989099       0.93591024       4.55561731       1.97056961       1.23298941       0.83812372 
+Zr       0.36897070       6.19291904       4.79384931       1.71660100      -0.36199925       0.31257706 
+Zr       5.49176995       5.72587182       5.00025753       1.07642976       2.96796260       0.45519778 
+Zr       0.61563137       3.78905795       2.25165345      -0.82672970      -1.52573654      -1.96473230 
+Zr       5.57503658       3.49095400       2.06003377       0.07198498       1.22880911       0.71559659 
+Zr       0.49799296       8.36558985       2.17620530       0.55282348       3.37124247       1.45558296 
+Zr       5.42020050       8.61252992       2.07350627       0.22802551      -1.84093283       3.46295202 
+Zr       0.55109845       3.69517193       7.26953932      -0.12102678      -1.55913528       0.90385112 
+Zr       5.59448636       3.32497427       7.47432720       1.31072614       0.41771140      -0.43634975 
+Zr       0.67011900       8.72953506       7.36547674       0.53696011       0.21280614       0.63140733 
+Zr       5.78447042       8.52901494       7.03576367      -1.69870821       0.44301172       2.74956821 
+Zr       3.29993362       0.89707316       2.21318950      -4.60457369       1.16792063      -2.26784500 
+Zr       8.26475509       1.16527278       2.09537863      -1.05812017      -0.33878414       3.75057033 
+Zr       3.24817923       5.83608003       2.01769755      -3.21184426       2.60034232       1.60546364 
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+Zr       8.34215031       1.22873447       7.34003719       0.71814511      -2.63242356       1.83241140 
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+Zr       8.28687463       6.44109780       7.36959269      -1.16589987      -4.38420583       0.33271575 
+Zr       3.20133918       3.27999846       9.82452763      -1.73570010       1.36220978      -0.40088315 
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+Zr       3.21613719       8.28505111       9.97491058      -3.81589147       3.06610830      -0.33626287 
+Zr       7.95171751       8.33461981      10.30022583       2.79330092       2.16503006      -4.31781823 
+Zr       3.05796504       3.42101194       4.99257363      -0.77745573       0.46263715       0.36129046 
+Zr       7.97940364       3.57796983       4.89278916       1.51824851      -2.37177604       0.80432217 
+Zr       3.13037254       8.71062886       4.81087988      -2.45396432      -3.76744162       0.30621614 
+Zr       8.13064031       8.59734668       4.82560840       1.62665848       2.03944327      -2.97925559 
+O       1.97807458       2.04722691       0.10917787      -0.54043638       0.42357732       1.99559826 
+O       6.91085808       1.96979715       0.76584474      -1.32985357       0.34743199      -1.82164551 
+O       1.93476428       7.56682212       1.02878321       1.23691576      -1.91711403      -2.00853826 
+O       6.98797603       7.01343773       1.02448322      -2.71972756       0.90214513      -0.76823316 
+O       1.72932570       2.11852372       5.46412308      -0.25675331       1.99157928       0.20136370 
+O       6.66653685       2.00088245       5.95163289       1.75404558       1.16340675       0.36975882 
+O       1.80152028       7.37054077       6.06271094       0.33270155      -0.09047589      -1.00412345 
+O       6.82680546       7.04134039       6.09168114       2.13497000       1.99501519      -0.28413946 
+O       1.43107311       1.46932604       2.68175775       0.61473319       3.66348526       0.60616123 
+O       6.70434341       2.59054342       3.23485969       1.44136378      -1.78186210       2.94689001 
+O       1.13231840       6.76782094       2.98832953       0.77487363      -1.74382059       2.60981478 
+O       6.58762158       7.73244172       3.53206043      -0.49115961      -0.82286094      -0.48732024 
+O       1.59622119       2.29467615       8.03409862       2.93451232      -1.88751566      -0.36691793 
+O       7.11465683       2.20920979       8.58667134      -2.47197907       0.79015692       0.03520680 
+O       1.63302394       7.35063335       8.77137015       0.27216260      -0.69321630      -1.36372686 
+O       6.71245889       7.37805090       8.87044715       0.47313171      -0.26283964      -1.27660611 
+O       4.40276185       2.26706596       1.08854200      -1.91361991      -2.31292997      -1.20077977 
+O       9.36889373       2.52477366       1.12984794       1.64445051       2.10542314      -0.84046074 
+O       4.32563447       7.30571347       1.06573544       3.43335866      -0.34329091      -0.48267888 
+O       9.39363109       7.37682255       1.00067387      -0.87380052       0.12092107      -0.91857101 
+O       4.20657997       2.29590914       6.36773241      -1.02074349      -0.84374243      -0.32399978 
+O       9.00321633       2.97150494       6.65690551      -1.22579248      -1.80104530      -1.70664294 
+O       4.31967625       7.20961723       6.33435441       0.65263542       0.74092223      -0.96867438 
+O       9.51080600       7.51910221       6.25272132      -1.16765668      -0.08453978      -1.78795561 
+O       4.10126033       2.14976654       3.70984000      -0.19383299       0.94852705      -0.77945287 
+O       9.39188748       2.33386973       3.75147256      -0.48388637      -0.54224359       0.81751194 
+O       3.76028746       7.51909228       3.35693028       0.12413750      -1.32254337       0.10597641 
+O       8.92888447       7.07443271       3.83953894       0.42183775       0.39929188      -0.61585068 
+O       4.19925344       1.69903448       8.99205837       1.33101576       1.08414248      -0.74419616 
+O       9.55135511       2.32325287       8.92243692      -0.84005823       0.21167959       0.91736491 
+O       4.16987185       6.97152095       8.97151392       1.56567390      -3.09747711      -1.51391757 
+O       9.29289526       7.61039602       8.60282723       0.05895361      -0.27805150       2.51411663 
+O       1.76511252       4.98962698       0.80469077      -0.79371518      -1.97830100      -0.24187084 
+O       6.72648559       4.74839179       1.12511248       2.46298127      -0.00301116      -1.50070651 
+O       1.56527966       9.81349310       1.20650244       1.00348244       0.38212376      -1.18641091 
+O       6.76193310       9.49080156       0.86383977      -2.24957841       1.78914151       0.97543230 
+O       1.70473312       4.77243165       6.15955975       0.42805264       0.66757249      -2.60929598 
+O       6.60882226       4.70922904       6.35816266       0.62959478      -1.94703379      -2.25750426 
+O       1.77483209      10.04830684       6.12037114       1.00245455      -1.05723015       0.72952124 
+O       6.77550755       9.63014960       5.79479460      -0.76835550       0.74948752       1.89160384 
+O       2.05058048       4.43456187       3.38668674       2.02402609      -0.73685881       0.86081326 
+O       7.20699333       4.84413341       3.75294503      -2.64861552       3.60768983      -0.36414396 
+O       1.65474868       9.52046478       3.73458100       0.44871747      -1.07489611      -0.25588124 
+O       6.96682998       0.11598005       3.48470972      -0.25843774      -0.80756932      -0.84107824 
+O       1.62302189       4.68399307       8.51633072       0.32237137       2.49948467       3.93539660 
+O       6.68086652       4.74816037       8.58807151       0.13714409       0.69503584       3.48158441 
+O       2.13052631       9.71099555       8.85536514      -0.89117484       1.10465131      -0.33463017 
+O       7.11425065       9.80996001       8.66794149      -0.62544513       0.60425591       0.10873695 
+O       4.27374950       4.62828055       0.64118108      -0.42079752       0.26615639      -0.75131670 
+O       9.42750402       5.09518590       0.74406860      -2.32690437      -2.76350846       1.42806132 
+O       4.17160990       9.86019952       0.65662409       1.30599827       0.22089192       0.34395137 
+O       9.16863471       0.01421289       0.86846457       0.32757552      -2.71045282      -3.27796267 
+O       4.15457115       4.79188518       6.05146143       0.31803142      -0.52752184      -3.51573416 
+O       9.18968802       5.05538864       5.82663914       0.07226765       1.41852703       0.41117825 
+O       4.36697822       9.89968884       5.71803705       0.59711804       0.82454042       3.01294657 
+O       9.42710752      10.04297435       5.98599578      -1.11640723       0.56124350      -1.34713098 
+O       4.92178162       5.38407629       3.14070012      -1.52079542      -2.36818025      -0.53979102 
+O       9.45740984       4.77829449       3.37553082       0.81108155      -0.01903976      -0.29475171 
+O       4.24758277       9.79289406       3.39538153       1.31305784       0.53348763      -1.79601978 
+O       9.36431390       9.72959988       3.22164524      -0.58777989      -0.62009038       1.69767438 
+O       3.99504367       4.41927009       8.24171410       2.21432881      -1.80041598       2.76260200 
+O       9.39339591       4.86650582       8.50452623      -1.05801187       1.55284769       0.96557510 
+O       4.48263671       9.40845322       8.37239616       0.53359354       1.10995159       0.01570032 
+O       9.81216080       0.06435423       8.29913854      -0.92908733       0.12140435       1.26820227 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.95418 pbc="T T T"
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+Zr       1.73567067       1.64853460       5.10839752       1.93064976      -1.96219735      -1.43514555 
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+O       5.16716715      10.02025840       1.37098306      -0.73351938       1.04221572      -1.45940613 
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+O       5.75123526       5.02804793       9.20020000      -1.51630636      -1.90582294       0.53820804 
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+O       5.53016307       5.31687657       3.73174961      -0.98564183       1.37590036       0.38809964 
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+O       5.71740744       0.41663006       3.92029585      -0.18575265      -1.70534308      -0.80475896 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.84581 pbc="T T T"
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+O       7.66192043       0.26009466       3.13159819       0.44790012       2.90642374       1.21660019 
+O       2.77131128       0.66208383       3.15623077      -1.47024891       0.94135603      -0.80826383 
+O       7.77680272       5.72959144       3.30446319      -0.27330082      -2.00494444      -1.18079885 
+O       2.80041524       5.71481349       3.08502268      -2.70833806      -0.92979801       1.08419509 
+O       7.79445009       0.22053217       0.45332415      -2.05688079       1.99243910       2.07558653 
+O       2.23558912       0.22470573       0.26976732       0.52255011      -0.11380642       2.39244554 
+O       7.92974081       5.20039144       0.67660799       2.13855759       2.42210047      -2.47352358 
+O       2.55611367       5.47471815       0.61785220       2.42258420       0.73438863      -1.03125369 
+O       7.65468435       0.65940302       5.68571304       1.83698534      -0.29308462      -2.29081195 
+O       2.60820314       0.53672543       5.50551033       0.00848038       0.75024518       2.62410781 
+O       7.99150769       5.53583291       5.75548726      -1.45200349      -0.71055146       0.64573952 
+O       2.77340146       5.97289132       5.56948648       0.13286642      -1.22893604       0.48714170 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.00598 pbc="T T T"
+Zr       6.65504079       1.47739124       5.36514562      -1.44296334      -3.31570451       0.54339828 
+Zr       1.61553271       1.69670450       5.05692193       1.18964726       0.58136091       1.00809292 
+Zr       6.55626684       6.43256163       5.26012339       2.79531806       2.33980147       2.23314492 
+Zr       1.35210213       6.98786642       4.85798462       1.97036429      -6.98643924       5.36348328 
+Zr       6.28569441       1.38444884      10.10588851       4.09698848      -0.48415246      -1.21121100 
+Zr       1.47592170       1.46275295      10.31654007      -1.22259699       3.34164057       0.28609305 
+Zr       6.81353742       6.64523721       9.94878133      -1.98714184      -1.87361742       1.29293867 
+Zr       1.53700467       6.89782378      10.17531515       1.03421464      -4.83553395       2.25724890 
+Zr       6.82040531       4.01954666       7.56940335      -0.22576850      -2.11874975       3.75502537 
+Zr       1.45245522       4.40477535       7.17999275       3.29708397       0.55862610       2.24660110 
+Zr       6.69963573       8.90512035       7.63677595       0.99185710       1.19000119      -0.79419656 
+Zr       1.91114405       9.13728382       7.55257612      -1.27696550      -0.92727683      -1.38539605 
+Zr       6.44562328       3.97166019       2.44710444       5.51725148       0.04615088      -4.82761684 
+Zr       1.66452200       4.34495283       2.40316527       1.24425184      -0.24279278      -1.77626532 
+Zr       6.50643915       8.95393685       2.41264713       1.99569839       3.97836075      -1.50939343 
+Zr       1.46467855       9.25385920       2.71199267       1.17388154      -1.35545449      -2.13692602 
+Zr       9.69756144       1.50848835       7.59699934      -5.90765430       3.62399115       2.08983426 
+Zr       3.90153033       1.65817348       7.73942408       1.35085005       0.28027995      -1.42384752 
+Zr       9.50273262       6.77215976       7.81777680      -0.72511982       0.33203172      -1.35943912 
+Zr       4.01350037       6.50420392       7.59686630      -1.78329964      -1.92744381      -0.25687217 
+Zr       8.90313483       1.27531099       2.33052120       2.99571085       4.78754696       1.09684592 
+Zr       3.81797259       1.71108975       2.21082159       2.24406394      -2.74011705       1.84280841 
+Zr       9.02137527       6.39131094       2.36560503       0.68247849      -1.17899169      -1.25021712 
+Zr       4.21890752       6.65645589       2.23142363      -2.86163618      -0.57445425      -0.49922846 
+Zr       9.05815957       3.68316034       4.73860522       2.07629397       0.48301670       2.78147254 
+Zr       4.36624302       4.03452503       4.76761345      -3.51753337       1.19177025       2.35027579 
+Zr       9.20339523       9.07630033       5.02827835      -2.68782557      -0.44931682       1.55251638 
+Zr       4.06243371       9.11290733       5.01923614       1.73411110       0.16809566       0.19197359 
+Zr       9.07561225       4.01672288      10.34009642      -0.31810211      -4.64701555      -1.57803929 
+Zr       4.13933226       3.86874950      10.09875414      -1.73050566       3.93553023       0.95347595 
+Zr       9.14527451       9.22508733       0.02657606      -1.44727121       0.23824979      -1.30555310 
+Zr       3.85464236       9.25048402      10.22901725       0.18971536      -2.69921759       3.25245609 
+O       7.95445368       2.29947207       6.73415261      -0.34598476       3.21392683      -0.80263052 
+O       3.12942031       3.20493809       6.34064370      -1.26623356      -2.01715532       0.31806313 
+O       8.07962720       7.52905456       6.36516156      -1.06844201       0.71304876       1.36495475 
+O       2.87670559       7.87671700       6.40319688       0.07037987       1.45630566       0.31766427 
+O       7.77756801       2.80132374       1.26779609      -0.95430903       1.05361461       1.92265339 
+O       2.62420369       2.91318783       1.19421246       0.75860332      -0.75826969      -0.63396608 
+O       7.87456908       7.96469969       1.37273974      -1.77800108       0.14616951      -0.53292463 
+O       2.78951441       8.00143181       1.45531379      -2.27690963       1.12373582       0.10816211 
+O       7.75833261       2.53385046       9.26499244      -0.13619177       0.84154469      -1.25105564 
+O       2.77417619       2.71103774       8.99257756      -0.79339145      -1.22330187       0.77411333 
+O       8.29319591       7.75440194       9.29477536      -0.55902149      -1.15807691      -2.92291501 
+O       2.88955308       7.83481448       9.12621577       2.00965986       0.44949984      -2.79635026 
+O       8.00454538       2.04248721       4.06318394       1.33712068       1.29310398      -0.71262822 
+O       2.81365124       2.99475556       3.71116873       2.47687973      -1.60207916      -0.54492741 
+O       7.97861185       7.15955691       3.79054027      -2.06077570       0.53522309       1.20832954 
+O       2.82502670       7.67425745       3.92529878       0.80277495       2.67100374      -1.09650919 
+O       0.46742015       2.95926835       6.37785561      -1.28658747      -2.46287535      -3.77368963 
+O       5.35654146       2.66164773       6.18840753       0.32053876       1.59613290       0.59604316 
+O       0.46119881       8.06481742       6.39099978      -1.30984721       0.10171565      -1.69152383 
+O       5.32465525       7.86890200       6.04807950       1.39290442      -0.73695841      -0.91538108 
+O       0.10336965       2.61274949       1.22264836       1.15044105      -0.68034313      -0.72179827 
+O       5.31406892       2.41316268       1.05070665      -1.61456597       2.38882007       1.13700201 
+O      10.08762768       7.30174579       0.86598087      -0.03287068       4.79237893       0.81481758 
+O       5.10581912       7.52503603       0.45996291       1.91594928       0.48925796       1.76706261 
+O       0.20844282       3.22183489       8.65618155      -0.15991490      -0.07771113       2.01890911 
+O       5.31565974       2.77875555       8.88059418      -0.07199230      -2.69523155      -2.39297020 
+O       0.52553450       8.27327784       8.89886134      -1.88818278       1.20174072       0.45239520 
+O       5.43146872       7.47471215       8.52627106       3.41244410       1.96712611       0.39386641 
+O       0.47575387       2.81603269       3.82054660      -1.58678950       0.77590461      -1.04671270 
+O       5.69794348       2.91183413       3.67763050      -2.99207212      -1.93545100       2.99161037 
+O       0.20119826       7.85916651       3.72797246      -0.27370476       1.68467975      -2.76370887 
+O       5.09435560       8.26263763       3.35666980       0.37547514      -1.56104568       0.80208901 
+O       7.67630245       4.88474902       6.04485326       1.32588411      -0.53179500      -2.48620258 
+O       2.87843388       5.57007218       6.05898107      -0.22980497       0.06115511      -0.89543321 
+O       8.38272100       0.01523210       6.44434612      -0.82349584      -1.05853045      -0.62164948 
+O       3.20821235       0.30981096       6.30311980      -0.76263488       0.80080887       0.64348056 
+O       7.91375760       5.36765189       0.78492721      -2.05786031       1.95570982       2.30775321 
+O       2.91981783       5.51988175       0.87982993      -2.14286029       0.04032298       0.03199358 
+O       7.81574738       0.53013508       1.02282457      -2.48915438      -3.65699089      -1.99648831 
+O       2.66897099       0.27433640       1.04518430      -0.81057948       1.61222266       1.82132234 
+O       8.15309501       5.34046396       8.63734802      -0.18884735      -0.44491194      -0.91791365 
+O       3.11080158       5.12432362       8.73394708       0.41700991       0.11701516      -1.00755116 
+O       7.57473980      10.03531461       9.12877799      -1.21723778      -0.37164296      -0.45466253 
+O       2.51409497       0.26660258       8.92395208      -0.34853527       1.69013501       0.74841486 
+O       8.36840771       4.52811060       3.16834519      -1.42217600       1.16416554      -0.51245109 
+O       3.27479415       5.36467999       3.47646037      -1.23863880      -2.31619965       0.99558575 
+O       8.47664080       9.70076791       3.24830102      -3.05688256      -1.28044482       0.42301603 
+O       2.72453265      10.14708729       3.83147350      -0.88880206       2.41131685      -1.52171656 
+O       0.12914248       5.45756844       6.08317755      -1.05547405       1.25334379      -0.31995342 
+O       5.44036298       5.33955968       6.67672091      -0.45373723      -1.05009755      -0.85034122 
+O       0.76903499       0.55537166       6.62725140       3.23769199      -2.89620999       0.17382732 
+O       5.57936298       0.08713799       6.75596851       0.51449665       1.05977156      -1.63638635 
+O       0.16437791       5.18017551       0.84316840       2.98414856      -1.26055394       1.65103772 
+O       5.07444373       4.91826075       1.68652439      -0.03512246       0.00171545      -2.62925823 
+O       0.23070748       0.05567402       1.32815273       1.52304562      -0.62911516       2.46728102 
+O       5.06863255       0.09526859       1.23869908       1.85449129      -1.45373352       1.08866345 
+O       0.83569959       5.72006677       8.60873657      -1.18134936       0.53119240       0.27473564 
+O       5.58799211       5.04415662       9.33843381       2.16461521       1.57935111      -0.32888024 
+O      10.03687156       0.80286295       9.44041825      -0.19118991      -1.70064782      -0.23771285 
+O       4.90021429       0.09714274       9.05354344       3.25741734       2.71558236      -1.86655984 
+O       0.46874434       5.37912395       3.50063375      -0.63789819       2.57199602       1.68112954 
+O       5.76779619       5.41494570       3.82603825      -1.06889286      -0.99839335      -0.83941209 
+O       0.18732730       0.42244800       4.41529003       1.45749203      -0.78798942      -2.57163861 
+O       5.35303732       0.55956357       3.85246111       0.55210156      -1.43515836       1.21444254 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.95753 pbc="T T T"
+Zr       1.26457461       2.68406901       9.09718569       2.07989121       0.01193802      -0.03292470 
+Zr       6.34559188       2.58266624       9.26137317       2.50377822       0.54876119       0.91843314 
+Zr       1.48257100       7.80055669       9.10134556       0.32059816      -2.66579013       0.36820454 
+Zr       6.81357973       7.50706333       9.59143121      -3.43836756       3.08153495      -2.63545872 
+Zr       1.57113685       2.32895587       3.72185484       0.73125537       1.82028588      -0.00806251 
+Zr       6.52453643       2.51557197       4.00424303       0.18912878      -1.78904544       0.13127855 
+Zr       1.48319552       7.50463059       3.95476576       0.26862996      -0.24490590      -0.11424333 
+Zr       6.76292613       7.80040117       4.10334891      -1.72738698      -3.65693115       3.49189430 
+Zr       1.47524741       5.03509933       1.53580067       1.04066198       0.00486333      -2.65712655 
+Zr       6.38789420       5.31060950       1.69332914       1.06683954      -1.30860031       2.27614890 
+Zr       1.65390367       0.20014560       1.07394695      -0.82231506       0.75738537       1.41405213 
+Zr       6.36884959      10.09761171       1.51709873       3.15605735      -1.02921511      -2.68722704 
+Zr       1.24062315       5.06757194       6.73031315       3.98739543      -0.34377372      -1.64460062 
+Zr       6.48931284       4.97171453       6.81492787       1.46363377       0.87471468      -1.09846083 
+Zr       1.07774638       0.03470853       6.35910837       2.20014965       2.89354350      -0.56108523 
+Zr       6.57112379      10.07074278       6.85203083       1.93300246       0.14299394      -0.17193065 
+Zr       4.03219911       2.61868543       1.13616088       3.00397953       1.08661148       0.12359479 
+Zr       8.81968044       2.52735899       1.49715387       0.81514735      -1.52991566       0.02710138 
+Zr       3.71521709       7.83196996       1.64900599       3.36396314      -1.28241837      -4.43376369 
+Zr       8.94024763       7.51572826       1.48473330       4.55571769      -1.90978681       1.30801385 
+Zr       3.76610104       2.40866907       6.49915643       1.24168323       0.76720348       0.04696827 
+Zr       8.91632543       2.45956385       6.72025105      -3.11156737       1.18543329      -1.99939524 
+Zr       4.00339307       8.06559643       6.65971477       0.41254234      -4.35654072       0.65647179 
+Zr       9.07605549       7.59543233       6.59559735      -2.45086878       0.27233468      -1.50962578 
+Zr       4.05234312       5.36550177       9.34721403      -0.11622397      -1.18818185      -1.22729778 
+Zr       8.97729156       5.09216434       9.29095113       3.20283744      -0.24939304       0.09011371 
+Zr       3.86393584      10.13035418       9.00244486       3.42334248       1.42318628       0.03414381 
+Zr       9.02677106      10.12665438       9.35389783      -1.11150311       1.76073636       0.09672332 
+Zr       4.30262214       5.06915367       4.34467355      -3.33560050      -0.13842066      -3.35499115 
+Zr       9.52959314       4.86121140       3.87455662      -5.27554137      -1.75460463       0.07216764 
+Zr       4.19613183       9.95073994       3.91285204      -1.17577679       2.18336094       0.70994499 
+Zr       9.29285145      10.07073698       3.75255308      -1.70515834      -1.10452736      -1.41972010 
+O       2.99462715       3.74050485      10.32508954      -1.38049670       1.77462671      -0.51698935 
+O       8.03797448       3.59962556       0.06532048      -0.41335341       0.04654437       1.41924218 
+O       3.00761870       9.15863090       0.04918502      -0.99377060      -3.72865975       1.60327512 
+O       7.93998211       8.81804913       0.56909954      -0.43066894      -0.37289369      -3.86367923 
+O       2.64334505       3.50045305       5.27206852       1.17316191       0.21088992      -0.63228255 
+O       7.89427679       4.09009504       5.49783575       0.27686546      -0.06294607       1.19464176 
+O       2.96957683       8.59409170       5.07301235       0.68816969       0.66172230      -0.26691362 
+O       8.03327454       9.18623283       5.33200149       1.76524837      -2.11672080       0.27265668 
+O       2.73008231       4.03109396       2.71875138      -1.13746936      -1.59214656       0.18565781 
+O       7.79053110       3.70720047       3.04863716       2.11248700       0.98822693      -1.96790209 
+O       2.49597711       8.95042843       2.71125935       0.57905087       1.93407751       0.61747506 
+O       7.76990398       8.63697390       2.88140511       2.29830302       4.08814950      -1.64336567 
+O       2.61007237       3.87957725       7.81646752       0.17075639       2.52343981       0.28123938 
+O       8.00742907       3.73302353       8.22649070      -2.54244201       1.51196909      -3.12551912 
+O       2.61758163       9.30012411       7.58768057      -0.47787047      -2.27585264       0.02961570 
+O       7.70992847       8.92457861       8.19735950       0.92863681       0.78738637       0.57772786 
+O       5.59073755       4.00617056       0.33513854      -0.93214440       0.06224335      -2.48485220 
+O       0.50981382       4.26103757      10.26247099      -0.23941449      -0.76150951      -0.50201433 
+O       5.51739563       9.24217279       0.04774271      -0.33570398      -2.18267604      -0.32008778 
+O       0.56874772       9.23430626      10.16781568      -1.56331969       0.50895377      -1.32180157 
+O       5.43833039       3.71243353       5.11651093       0.36113021      -0.40989544       3.55364603 
+O       0.30126052       3.45168511       4.91234850      -0.43087135       2.37670548       1.31221497 
+O       5.63693100       8.89032580       5.37448321      -3.86175046       0.61204026      -0.25841986 
+O       0.43066860       8.93026806       4.97635530       0.24252941      -0.18246293       0.27509573 
+O       5.39867429       3.90481985       2.68961578      -1.38751655      -0.38321893       0.82002112 
+O       0.03763193       3.73617772       2.44651848       1.85092509       0.18994968      -0.86603980 
+O       5.29213706       8.71588638       2.65329294      -0.82525531       2.43322061       0.96398452 
+O       0.21575070       8.90219990       2.23650647      -1.09026328      -0.24694914       1.03455688 
+O       5.16793920       3.48928836       7.94569240      -0.45285474       1.80795002      -1.71403683 
+O       0.15067600       3.86890640       7.76985033      -1.37838345      -0.51457022      -0.55925677 
+O       5.09863134       8.61311200       8.16269981       0.70032983       0.30688974      -1.33808802 
+O       0.04542809       9.12398975       7.56443940      -1.17537653      -1.32370847       2.08884293 
+O       2.76293106       6.48966270      10.27228570      -0.90513319       0.49220298       2.20667882 
+O       7.84484640       6.15626154       0.08503427      -1.94881239      -0.41316086       3.32375527 
+O       2.89695953       1.32860185      10.03900065      -3.10625340       1.93893390       1.84194587 
+O       7.86510314       0.83853736       0.38476507       1.24204952       2.43291871      -1.43486799 
+O       2.33272975       6.02975689       5.14036675       0.33739907       0.45699322      -0.44260801 
+O       7.18117551       6.82913444       5.91815068       2.27604657      -0.38257783      -0.33365225 
+O       2.47630629       0.90677384       4.70076209      -0.59862686      -0.91802572       1.90354644 
+O       7.39799993       1.17390719       5.57982689       0.60620295       3.68256438      -0.08374072 
+O       2.74935164       6.43538360       2.39028000      -0.22037006      -0.34058982       2.00954438 
+O       8.02735037       6.26130499       2.75947232      -1.11165881      -0.72679094       0.53342053 
+O       3.16287101       1.41286271       2.23803036      -3.95561743      -2.43364014       1.69574359 
+O       7.87683822       1.22119957       2.75442024       0.46883239      -0.86100443       1.53484864 
+O       3.08588581       6.73839288       7.99840458      -0.65277554       0.00285162      -1.89303141 
+O       8.12050626       6.61159747       8.10630615       0.12708591      -1.87250702       0.65118190 
+O       2.45605420       1.45696441       7.66065529      -1.06914171      -0.80605367      -0.96633140 
+O       7.57103777       1.48168409       8.16697294       0.92165709      -2.77728357      -1.16126098 
+O       5.48392690       6.75732937       0.78499242      -1.20283667       0.36508338      -2.00347467 
+O       0.01683806       6.63333883      10.33905176       1.53503508       1.52567107       0.15492706 
+O       5.33279679       1.29363870      10.20826927      -1.14247711       1.44678678       1.70143362 
+O       0.24443997       1.50271422       0.11158543      -0.37670780       0.46403367      -1.20829275 
+O       5.07259929       5.99761646       5.80714212      -2.39234019       1.77892545       1.76995626 
+O       9.92730811       6.36706348       5.03774119       0.75905922       1.79435900       3.27021788 
+O       4.95695447       1.35975158       4.82759473      -1.39151565      -0.24334694       1.98442677 
+O       9.95659795       1.22002154       5.08858004       1.18819366      -0.77189913       1.34671347 
+O       5.31771600       6.52264085       3.24364632       0.03929509      -2.88386256       0.54932062 
+O       0.32514198       6.35820252       2.65178489      -0.02645392      -1.65796482      -0.15657454 
+O       5.40331994       1.14949766       2.48985040      -0.45782584       2.15335023       1.49554704 
+O       0.41572365       1.16102487       2.36627560       0.07957432       0.72915811       2.29038737 
+O       5.65288730       6.30687228       8.45026469      -0.00537494      -2.60501448       0.11436958 
+O       0.38123829       6.62215153       7.80301681       0.81967057      -0.98485712      -1.31793279 
+O       5.09125612       0.84711029       7.58766681      -0.47402185       2.19767009      -1.28881145 
+O      10.07074170       1.40381960       7.87649571       1.84924828      -1.71653525       0.85462778 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290103.75133 pbc="T T T"
+Zr       3.53661961       5.65483465       7.95151331      -3.82769708       4.02555956       0.26492703 
+Zr       8.50824232       5.49633275       7.93260067       0.23783167       0.01451457      -1.07711181 
+Zr       3.22629154       1.01543368       7.74165585      -2.79922168       0.26656793      -1.13889892 
+Zr       8.46936883       0.77606627       7.84374601      -0.35004471      -2.71815909      -5.30470094 
+Zr       3.14112144       5.57697921       2.76866365      -0.26683651       0.91308072      -4.67194748 
+Zr       8.61588634       5.81012813       2.33386638      -1.79375965      -2.16998533       3.73326766 
+Zr       3.15847382       0.21311214       2.38505715      -3.55215606       2.57669185       0.34299476 
+Zr       8.20003388       0.75124005       2.77984722      -1.30560202      -4.07838576      -0.34560891 
+Zr       3.56713867       8.71572135       9.88827837      -4.44234035      -3.91773758       0.34315371 
+Zr       8.34587373       8.32418230      10.15463206       3.93678553       2.84160169       1.60187095 
+Zr       3.52267811       3.33401931       0.15345880       0.18142089      -0.90650818      -3.20937120 
+Zr       8.42426335       3.00180584       0.27434911      -1.85657194       3.02526485      -2.91650900 
+Zr       3.29983388       8.32605062       5.29896842      -2.14192215      -0.63175375      -3.15685403 
+Zr       8.54115340       8.12997425       5.22558638       1.46015961       4.20389920      -1.35178525 
+Zr       3.47310893       3.23662046       4.83690939      -2.41436085      -1.65768224       2.31218821 
+Zr       8.14521351       3.12336493       5.10704749       3.82826947       2.22686374      -1.57243744 
+Zr       5.73677089       6.11872528       0.08540565       0.98636021      -2.45544473       1.47323054 
+Zr       0.77734770       5.75621576      10.27350285       3.35778022       0.09528123      -1.46934795 
+Zr       5.66995068       0.74333499      10.24145128       3.25494611       2.49983674       1.99514306 
+Zr       0.74423605       0.75711842      10.26507494       2.25144699       0.46021037      -0.77824942 
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+Zr       1.15147440       6.02373022       5.14054631      -5.11244723      -4.50009430       2.31506052 
+Zr       5.50111796       0.57943355       5.24137341       1.09549282       0.86825287      -1.98833725 
+Zr       0.64508119       0.77771631       5.03102748       0.92444424       1.18857148      -2.24101976 
+Zr       6.13979847       8.35564440       7.67441148      -0.35215005       0.07263211      -0.76878251 
+Zr       0.74998337       8.28813436       7.52035839       3.05708513      -1.98500670       3.80200338 
+Zr       5.70356134       3.43568864       7.76130470       2.35228253       0.22400185       1.72158345 
+Zr       0.78049978       3.33164844       7.38766337       1.80272902       1.37254476      -0.24986105 
+Zr       5.67723657       7.96355418       2.63934818       0.92845697       4.61538367      -1.27392813 
+Zr       0.62521988       8.35440518       2.19608086       3.14446868      -0.38118067       4.67710978 
+Zr       5.90696857       3.21205028       2.60375643      -0.74932983       1.26930174      -1.03882016 
+Zr       0.51093434       3.33752245       2.58190308      -0.96793956      -4.06584157      -1.38963930 
+O       4.69138811       7.39376624       8.88800271       1.31856062      -1.16529300      -0.45538527 
+O       9.59694771       7.02245806       8.87388946       0.33795720       0.12903327       1.62336484 
+O       4.29074118       2.34105018       8.69907005       0.41960318       0.48892942       1.14810070 
+O       9.07649467       1.68839770       9.19129260       2.78891094       4.04392231       4.65787867 
+O       4.36879801       7.04979143       3.60611445       0.39683127       0.14975653       2.74017811 
+O       9.44672890       6.97382127       3.97287551       1.71587196      -0.82758668      -2.91405929 
+O       4.02982743       2.09957442       3.26759582       0.35468038       1.47468922       2.66950632 
+O       9.43322434       2.00529492       3.91493910      -0.22298489       2.84393082      -0.09853511 
+O       4.27110902       6.74404165       1.24884105       1.32026796       3.29049227      -1.36238573 
+O       9.60321756       7.18110765       1.22445593      -3.78019450      -2.56923760      -3.24341375 
+O       4.96694948       2.26242054       1.13268898       1.30754288      -1.71278126      -0.74054910 
+O      10.12127509       2.10364623       0.99146146      -1.26543164      -0.65543454       0.27726027 
+O       4.80349552       7.09409345       6.19855982       0.82181418       1.86288928       1.29191600 
+O      10.01353248       6.65306896       6.52941397      -0.30280206       2.72711046       0.20251903 
+O       4.79957882       2.37927038       6.27298441      -1.65590571      -3.84690804      -2.58553323 
+O       9.93168545       1.71158952       6.60908941      -1.16254308       0.12770075      -0.00743827 
+O       7.27826615       7.27364800       8.96755813      -3.42973938      -2.14168104      -2.57899054 
+O       1.98673586       7.05618792       9.24813469       0.60994730      -0.13679528       0.51988395 
+O       6.70405022       2.20853976       9.64882808       1.35729160       1.97868633      -2.07345485 
+O       1.62333527       2.01843255       8.86214503      -0.66440127      -1.00047571      -2.12989381 
+O       6.86926757       6.52733931       3.23306803      -0.51701300       1.68411108       1.65069293 
+O       2.23295825       6.83989853       3.92714701       0.27557003       1.15475251       1.12536153 
+O       6.69874659       1.80006809       3.95228482      -0.74910038      -0.10539548       1.83054777 
+O       1.45844182       1.37933643       3.26799886       0.88802445      -0.01735644      -0.34573870 
+O       6.75589729       7.82812764       0.86662075       0.12978319      -1.86231784      -0.16047889 
+O       1.66143473       6.45448410       1.74084881      -0.62104268      -0.52574550      -1.24104968 
+O       7.69225689       2.49443583       1.96383617       0.29699495       1.44861879      -0.19759106 
+O       2.49129640       1.67902209       0.63284501       0.44503514      -4.00736696       1.54729924 
+O       7.40671146       7.14528629       6.30552131      -2.34380555       1.76837210       1.49840632 
+O       2.50061651       7.10743878       6.63774433      -1.43973455       1.63131715      -0.36984574 
+O       7.06746694       2.65005678       6.57485537       1.43107895      -3.46452940       2.63189275 
+O       2.19322915       2.04508267       5.85968985       0.43799206       0.44040681       1.70622464 
+O       4.70260364      10.07252194       8.74675607       1.51006013      -2.10998181      -1.45242830 
+O       9.90247385       9.56820168       9.10575094      -0.29710466      -1.81190569      -0.94165497 
+O       4.96976212       4.83601882       9.18876169      -0.12276324      -0.23075687      -0.01864261 
+O       9.89190946       4.31206099       8.75776374       1.70138214      -0.09080080       1.76207453 
+O       4.31534521       9.81249828       3.80170323       1.08644534      -1.40418289       1.40822359 
+O       9.28141783       9.94082030       4.17570817      -1.00019463      -5.18269981       0.24687236 
+O       4.52426815       4.74903932       4.09304081       1.13925525      -0.89777923      -0.15375899 
+O       9.64595026       4.35291883       3.87916671      -2.46042641       3.02213585      -1.00105081 
+O       4.42553483       9.64080113       0.88111939      -0.22168428      -0.92526796       2.97828270 
+O       9.44833406       9.53834329       1.49107255      -0.91210557       2.45272008      -1.64031354 
+O       4.30243029       4.59926637       1.42194948       2.15703137      -0.72076814       1.74884255 
+O       9.74302519       4.67185488       1.21859256      -1.54626566      -1.74349298      -0.92824393 
+O       3.97108965       9.79062840       6.35514729       3.32698970       1.41219918       0.66612302 
+O       9.57332888       9.17378490       6.58676486      -4.36248483       1.82773578      -0.30487091 
+O       4.35449880       4.52698585       6.75632095       1.41829729      -0.24030644      -2.90270551 
+O       9.46304781       4.34756328       6.37417904      -0.71393877      -1.11113736       0.10658059 
+O       7.41828987       9.87647080       9.16482800      -2.78054669      -2.59313680      -0.04465678 
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+O       7.64448036       4.58678721       9.59331301      -0.67022122       2.11141721      -2.37971759 
+O       2.29222019       4.52144613       8.83594099      -0.76115490      -0.44611911       0.04012404 
+O       6.66884394       9.36316501       3.87131374       1.45277397      -1.44335362       1.22461661 
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+O       7.14134847       4.37022580       4.01896205      -1.94429747       0.48644761       0.51269248 
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+O       6.94665786       0.23910988       1.31206890       0.00189773      -0.42549052      -0.36645957 
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+O       1.94372882       3.99892716       0.77530487      -3.92246377       2.65844901       2.85087795 
+O       6.89584660      10.13995859       6.60842932      -1.41475214      -2.02842103      -0.20253845 
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+O       2.09444538       4.68552873       6.17359558       0.06130356      -2.18541722       0.95269693 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.00818 pbc="T T T"
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+Zr       8.68725872       5.72215298       7.80494240      -3.47700190       5.21850948      -3.28590462 
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+O       9.86993532       7.47065478       1.17321894      -2.56370682      -2.70436479      -2.71109131 
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+O       4.74473580       7.74091213       5.92822801       1.87255192      -1.59494739       0.93575366 
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+O       4.80872920       2.26903048       6.51271150      -0.35784830       0.72970280      -3.37454004 
+O       9.95917600       1.93280499       6.35457181      -0.34209760       1.36872946       0.53540273 
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+O       7.34332197       7.37862008       1.10035443       0.17021810      -1.09453258       0.14966321 
+O       2.13652947       7.08650572       1.51584307      -1.12979735       0.51973932      -1.12724293 
+O       7.43556660       2.47920037       1.53727112      -0.39580143      -1.39458669       0.44438317 
+O       2.54030933       1.92544525       0.59324258      -1.78419946      -1.97457494       2.51225491 
+O       7.18043425       7.09134427       6.43182715       0.11912347       0.18026006      -1.48479122 
+O       2.07571555       6.90583408       6.73402082      -0.21451773       1.42841752      -0.59940360 
+O       7.48293564       2.40045349       6.90638220       0.56570690      -4.23465518       0.82822746 
+O       2.12960494       1.98936973       6.11670316       0.77134195       0.29228256       0.91619597 
+O       4.46560641       9.67144426       9.24390598       2.25215896       1.57366667      -2.17173657 
+O       9.51210751       9.49082916       8.80274639       1.44558561       2.21128264      -1.66257864 
+O       4.63350790       4.69229377       9.24019647       2.07728723      -0.27131185      -1.66869019 
+O       9.85319872       4.69729236       8.83652505       0.61449444      -3.31327210       2.57355850 
+O       4.76386839       9.61989094       3.72907148      -1.76011175       0.08267894       1.79420491 
+O       9.39955885       9.50989143       3.64527003       4.23555021       0.02544450      -2.02637942 
+O       4.82788061       4.59632498       3.79295147      -1.57687850       0.19561372       1.40417464 
+O       9.71718574       4.45623878       3.82999661      -0.89150471       0.44205085      -0.54027573 
+O       4.45457351       9.74566616       1.38134339       1.67099270       0.46083281       0.81804799 
+O       9.85546558       9.79873529       0.73195844      -0.41375142       0.74055583       1.93825121 
+O       4.56368722       4.62429713       1.33998079       2.17340316       0.93456055       0.87827681 
+O       9.52923359       4.76254396       0.83105506       1.78633983       0.87423545       2.20881396 
+O       4.36459504      10.09809014       6.43372507       0.05181440      -1.39282924      -0.60389795 
+O       9.24221344       9.66966174       6.03697049       0.71905185       1.33807735       1.62822650 
+O       4.60536758       4.97911254       6.40677681       0.56895587      -1.43398937      -0.31911640 
+O       9.61600807       4.80994383       6.32892128       0.64557710      -3.50334886      -0.70257858 
+O       7.07105433       9.66566849       8.87783847      -0.79590315       0.60762925      -0.52073051 
+O       1.95944327       9.92540497       8.98160590      -0.82216383      -0.07374332      -0.95886538 
+O       7.13115680       4.64139155       8.72295362       1.51990329       0.61249635       2.32171266 
+O       2.01521081       4.85342435       9.12911575       2.14878108      -1.90805563      -0.89325488 
+O       7.26826568       9.30889427       3.62064543      -2.84007303       1.93437671       0.17624811 
+O       2.38066683      10.02150640       3.66525521      -3.87116692      -3.14426026       2.52332156 
+O       7.28163164       4.44481455       4.09356948      -1.17567786       1.21018361      -3.24159790 
+O       1.99013780       4.51263566       3.83688576       1.89390553       2.39504147       0.82751850 
+O       7.41288189      10.14562945       0.80827153      -2.03430399      -0.94790690      -0.03320937 
+O       2.05056025       9.66196094       1.14999779      -0.57792619       0.75096200       0.52175285 
+O       7.21761008       4.69248266       1.15606843      -1.84210853       3.29072538      -0.28682805 
+O       2.36243248       4.33219535       1.53181505      -3.45959385      -0.12420082      -2.09892033 
+O       6.92193028       9.97409368       6.40668113      -0.16469294      -2.10789660       0.07301333 
+O       1.72407548       9.64115868       6.17951601       0.95497767      -1.22998327       1.02177883 
+O       7.23100147       4.35421895       6.30961678      -3.32007838       5.21354148       0.95257943 
+O       2.07598075       4.46224815       6.39863229       0.52859126      -0.77399812       0.85921415 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.98323 pbc="T T T"
+Zr       4.71260929       7.52316304       6.56300343       1.41004467       5.92091260      -2.84717498 
+Zr       9.56230630       7.91485881       6.68522311      -1.33274814      -0.84448141      -2.04502239 
+Zr       4.50628797       2.82434866       6.81419469      -0.34949972       0.77142173      -2.40853762 
+Zr       9.63744703       2.73279584       7.04809009      -1.68522611       0.76109912       0.09221933 
+Zr       4.29970013       7.71980175       1.57735305       1.42526869       1.57870412      -0.98976812 
+Zr       9.49662539       7.83873251       1.51497863       2.60473613      -0.03533505       0.36861222 
+Zr       4.52652279       2.51504872       1.72482286      -1.29279955       3.30435789       2.86899303 
+Zr       9.60221924       2.71572274       1.61722823      -1.33749798       3.82518235       1.56598313 
+Zr       4.50478868       0.34099927       9.37301144      -0.64746602      -1.80443109       0.08885667 
+Zr       9.43863379       0.24323044       9.42857958      -1.93287659      -3.36287261      -0.74131510 
+Zr       4.64775158       5.32318356       9.51716941      -3.37827290      -1.81595417      -3.72814754 
+Zr       9.45855175       5.25440516       9.23888407       3.03900310       2.65776103       1.13353089 
+Zr       4.21678678       0.09607603       4.23770334       4.24819591       0.13882516      -0.28850866 
+Zr       9.70015630       0.45565200       4.10318773      -1.98753888       0.07865436       1.05336487 
+Zr       4.34942872       5.20277230       3.98822348       1.42345017       1.09102144      -1.09853256 
+Zr       9.71526639       5.37872948       4.14314869       1.89190319       0.10883379      -0.93849740 
+Zr       7.04726369       7.72845734       9.46367561       0.18037039       1.37973866       0.21188813 
+Zr       1.90827347       7.85648448       9.06856051      -1.22767295       1.42129253       3.48388571 
+Zr       6.99093590       2.61655927       9.47274216      -0.88959951       2.33849769      -1.67961020 
+Zr       1.80042681       2.71091089       9.66814374       0.33895077       2.23782445      -3.58216416 
+Zr       7.22562382       7.70723144       4.13907910      -1.38900729       1.81167539      -1.64696164 
+Zr       1.89988571       8.03498247       4.08354945      -1.70323750      -1.30613923      -0.52293104 
+Zr       7.27514172       2.96981960       4.23992215      -0.01129733      -2.35367738      -1.86510752 
+Zr       2.09075899       2.88573594       4.27133500       0.32615610       1.62601652      -3.21607103 
+Zr       6.78323681       0.31762696       6.69096587       2.75501499      -0.64300109       0.45135386 
+Zr       2.12448216       0.53832633       6.82171370      -2.88283534      -1.50193253       0.30265346 
+Zr       6.95956796       5.37772482       6.66287750       0.81457505      -2.67961813       0.74402476 
+Zr       2.04688925       5.74876555       6.70100708       1.58626063      -3.69137241      -1.52559043 
+Zr       7.05040490       0.16969531       1.80578640      -0.40923609      -0.87568225      -1.28796134 
+Zr       1.88031344       0.30892409       1.30615779       3.25292506      -4.49195619       1.99422557 
+Zr       7.16474171       5.30300166       1.55663027      -2.03120969      -0.08213682       1.27274203 
+Zr       1.88965539       5.42295450       1.27150271       3.41612165      -2.19104871       4.22086384 
+O       5.35874404       9.32531032       7.34416732      -2.79812334      -1.01788520       2.01426818 
+O       9.97976048       9.21578763       7.92939137       2.29380332       1.54512394       0.44206141 
+O       5.51807353       4.09984966       7.75817928       2.27554245       3.15899655       1.10429987 
+O       0.68173677       4.05930903       8.05813068      -1.15709679      -0.52124581      -0.90703117 
+O       6.05031725       8.65146414       2.11716730       0.54187734       0.97155979       1.56937202 
+O       0.74792305       9.42095838       2.65023192      -1.03259134      -0.38563287       0.39542959 
+O       5.74575725       3.93409197       2.77433718       1.56945457      -0.86373390      -0.92367078 
+O       0.95860796       4.07859052       2.61394043      -2.38789747      -0.11222773      -0.11143892 
+O       5.66924881       9.20308059      10.26716714       0.47405867      -0.34256353      -1.78670966 
+O       0.67670182       9.04690080      10.28948024      -0.76620665       2.46721572       1.29488114 
+O       5.75755746       3.97094389      10.33473518       1.38706690      -0.52260803       1.89780511 
+O       0.80000780       4.18411431       0.11553046      -1.09336893      -1.53517071      -1.05939125 
+O       5.63584077       8.74659469       4.82835536      -1.89456260      -0.18501616       0.16417821 
+O       0.46896275       9.37456824       5.36583886       1.72819639      -0.31572695      -0.89039998 
+O       6.10871406       3.90799825       5.34338186      -2.28135601       0.80935163       1.55732555 
+O       0.83840147       4.14775729       5.05679118      -1.06822508       2.07251900       2.16006921 
+O       7.66646517       9.19956949       8.54959916       0.08333083       3.19539164      -2.00141689 
+O       2.38965331       9.80857983       8.64347145       1.79811080       0.09779044      -1.39074161 
+O       8.00264755       4.39413377       8.64490334      -3.12629306      -2.79749912      -4.46182935 
+O       3.12677597       4.80688566       7.96726592       1.04431718      -0.43461215       1.77061834 
+O       8.37272411       9.27784322       3.06429879      -0.45311777      -1.77135456      -0.41876477 
+O       3.16704206       9.26381950       2.92214326       0.77833065      -2.35934431       0.15659414 
+O       8.36922955       4.35655314       2.84420570       0.60949520      -2.92477803       2.96970186 
+O       3.38069011       4.01024383       2.86858458      -1.31788772      -1.65546340       0.81206218 
+O       8.42192503       8.81656543       0.31926593      -0.83002303       2.62790969       1.85389016 
+O       3.24420324       9.19991294       0.42844618      -0.65322534       0.77852663       0.43582135 
+O       8.45396778       4.28448029       0.44101328       0.94399603      -3.85402097       1.45970742 
+O       3.51464696       4.29432402       0.44794645      -0.78900371      -1.86536807      -0.28717839 
+O       7.94830364       9.00185524       5.59829926       0.77298138      -0.51144468       1.43732677 
+O       3.05959077       9.30326588       5.91527037       0.76169310      -1.52315728      -2.10309049 
+O       8.43231865       3.85301505       5.74010502       0.80590135       1.16738488       0.15252905 
+O       3.36237709       4.21514531       5.52314256      -0.07060381      -2.44306645       0.87946359 
+O       5.70569613       1.78617247       8.18148217      -0.37436082      -2.80793766       1.92823192 
+O       0.43245670       1.58236167       8.52673454       1.52316917       1.24093238      -1.94615453 
+O       5.99063872       6.75562980       7.91973096      -0.56773487      -1.08715291       1.43367764 
+O       0.71933320       6.58245661       7.83913174      -0.72688631       1.05138487       2.15811975 
+O       5.93811348       1.11498998       3.14326748      -2.55303633       0.39562256       0.72316618 
+O       0.53141166       1.96095745       3.17723965      -0.15926853      -2.00080383      -0.53976782 
+O       5.77808555       6.47897891       2.97195165       0.74083512      -0.84903979       0.29437754 
+O       0.67941516       6.71309584       2.85046096       0.84654116       0.63285708       2.56198095 
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+O       0.54845245       1.52276978       0.48066629      -0.50030454       1.02873483       0.29105547 
+O       5.50744864       6.57709953       0.32616409       2.37782616       1.02931330       1.30079806 
+O       1.06181882       6.92027161       0.62194841      -5.18058214       2.90750450      -3.09753844 
+O       5.47858370       1.39232443       5.62017821      -0.86168669       0.62642543       0.11678908 
+O       0.43638846       1.79892360       5.67125535       2.59552710      -1.73055551       0.28003349 
+O       5.45846742       6.06823310       5.58168099       1.46941817       0.37350618      -0.82657908 
+O       0.88573184       6.81942922       5.40875776      -4.42789041       0.67904576       0.34765653 
+O       8.11614885       1.59193168       7.85970820       1.51323613       0.91356527       0.41835927 
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+O       8.53009602       6.88205980       8.16835907      -0.11510315      -1.61193162      -0.43303157 
+O       3.24222456       7.47092963       7.62144173      -3.31817529      -1.93187596       1.75550462 
+O       8.27808118       1.70598289       2.76804119       1.43459987       0.05744272      -1.14027854 
+O       3.14429361       1.43710206       2.88789916       0.75274710       0.73784065      -2.29585686 
+O       8.54508910       6.54334217       2.80854170      -2.55033096       2.15293484      -0.10893124 
+O       3.19849371       6.53233742       2.68062679      -0.06609781       0.26033673      -0.77890271 
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+O       3.20629836       1.68397422       0.25767759       0.05965134      -0.60403618      -0.34263874 
+O       8.27766846       6.43184602       0.28703515       0.08748810       2.13339093      -0.03141766 
+O       3.07033632       6.61834759      10.09491298       2.89859712      -0.36292690      -0.07062593 
+O       7.93606565       1.30515694       5.31161420       2.15537986       0.64976911      -1.36986565 
+O       3.21143394       1.40102062       5.14715897      -2.92446220       3.07159619       3.99673981 
+O       8.40652743       6.52166395       5.47832599      -0.77918444      -1.52711547      -0.82216696 
+O       2.99509654       6.58883810       5.01968141       3.68003381       0.71790646       0.74976732 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.84134 pbc="T T T"
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+Zr       9.80196779       7.94492034       6.75028949       0.78969788       2.21515105       0.25560993 
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+Zr       9.76023736       0.49853988       4.30203713       3.07152101       3.68926665      -0.72210002 
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+Zr       7.16329381       3.16593910       9.16220125      -0.97766911      -1.70527386      -1.43439961 
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+Zr       7.02062449       2.71925609       3.94467849       2.69690035       3.58982139       2.96483052 
+Zr       2.17052139       2.89163968       4.02542614      -0.85286241      -0.78863830      -0.19233551 
+Zr       7.05665284       0.30354173       6.75758363      -1.86553804       2.55690984       2.47779125 
+Zr       1.84716330       0.34846696       6.87165916       1.83335515       0.52495472      -2.84783120 
+Zr       7.02854513       5.62364552       6.62736588       1.30250155       0.60113422      -1.14946186 
+Zr       2.19438805       5.49465618       6.65677495       0.61331179      -0.29917527       1.05248742 
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+Zr       2.03659986       0.70165710       1.26795194      -1.79218266      -1.73000460       2.16699878 
+Zr       7.30794737       5.54482588       1.42091358      -0.79917375       3.37017191       2.63419834 
+Zr       2.24042402       5.70074146       1.43740931      -3.35187922       0.10088075       2.73164574 
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+O       0.68612139       9.20649811       8.09961428       0.85103774       1.29638863       0.42361866 
+O       5.95992631       4.28201921       7.54134655      -0.60328234      -0.51759882       0.33166282 
+O       0.75754263       4.30727132       7.92023427       1.30535649      -0.30609485      -2.20136971 
+O       6.30704717       9.59286124       2.88194983      -0.38302855      -0.30136980       0.24300117 
+O       1.13732113       9.23370915       2.75737953       0.15013779      -0.46126885      -1.00495759 
+O       5.75109099       4.72770472       2.00831173      -1.75416341      -3.11328531       0.61735811 
+O       1.15469919       3.99284653       2.41920705      -0.56384072       1.49635565       0.86751348 
+O       6.17584854       9.07456156       0.29785946       0.41456658       1.50501391       0.37349204 
+O       1.00756521       9.25399093       0.29386666       0.66853445       2.42854740      -2.37832893 
+O       5.46406568       4.09482353       9.91544950      -0.10358735      -0.00707614       1.34947417 
+O       0.52054511       4.26215551       0.03030375       0.65608491       1.54745663      -1.49705944 
+O       5.50099994       9.41545663       5.68217418       3.59699906       0.83118350      -3.51365000 
+O       0.75182702       9.01060818       5.44672050      -0.44560121       3.38132565      -0.88965717 
+O       5.53610894       3.85715665       4.90729815      -0.49134580       0.88554138       0.33076407 
+O       0.62473684       4.25287869       5.09686572      -1.17772230       1.35651398      -0.06194807 
+O       8.27173301       9.68650005       8.05906302       2.69380250      -2.77588118       2.16676524 
+O       3.32719160       9.29368693       8.04187354      -2.05479782       2.51058647       2.94329606 
+O       8.51282222       4.22563240       7.98249661       0.23624200       2.49112078       0.14354549 
+O       3.37551479       4.15435838       8.21058309      -0.48387608       1.73628041      -0.91944298 
+O       8.80479562       9.49935326       3.26568133      -2.11575445      -5.71273139      -4.44656720 
+O       3.83002428       8.88310422       3.03848674      -0.06979882       1.33167366       0.70728180 
+O       8.34949613       4.19033920       3.00534792       1.67746801       1.52681977      -2.29152854 
+O       3.54883357       4.12234638       3.32519981       0.46883938      -1.24679077      -3.61173846 
+O       8.92401136       9.98769270       0.57916637      -1.14693326      -1.78158354       0.99486257 
+O       3.59350536       9.74478172       0.46215988       0.07333660      -1.91678914       0.28643682 
+O       8.13856826       4.47480573       0.12272571       0.89222664      -0.22944067      -0.51377484 
+O       3.03396875       4.19038027       0.60783879      -1.33036466       2.29047282      -2.16112286 
+O       8.26825126       9.87431446       5.37602545      -1.43460620      -2.63197350       2.27492322 
+O       3.11525129       9.47001178       5.50219467      -0.85281990      -0.37395872       0.55153622 
+O       7.77162893       4.41879268       5.34086057       3.20890576       0.74311323      -0.67935016 
+O       2.99642403       4.11868032       5.49134354       0.39399198       0.71234732       3.79190457 
+O       5.49159889       1.44283752       7.89596839       1.38005028       2.48692485      -1.74284458 
+O       0.48572199       1.64467223       7.71636990       0.21046849       0.60364737       3.07510798 
+O       5.68165403       6.78866808       7.82022117       2.43783894       0.08480698       0.87180088 
+O       0.95029969       6.59824839       8.24957763       0.91470495       2.22509875       1.32556027 
+O       5.76208548       1.92205057       2.81255488      -2.16992838      -1.16232815      -2.81712189 
+O       0.84948759       1.43023923       2.87510799      -0.30397631       1.49979444      -0.33741525 
+O       5.78248147       6.81654627       2.89669135       3.53890887       3.25475947      -0.72916970 
+O       1.09798781       6.64328462       3.24486184      -1.85216264      -2.03385592      -0.62760845 
+O       6.05411630       1.63936623       0.21381865      -2.23802130       0.73488088      -0.83779990 
+O       0.74642794       1.89079653       0.09742926      -0.41180803      -2.12493953       0.25895975 
+O       6.02868420       6.84733718       0.18574974       0.00239159      -4.03362309       0.09920612 
+O       0.80156353       6.98447589       0.35743354       2.35867318      -2.27627712       0.73845357 
+O       6.17991048       1.41517408       5.25763532      -0.48885602       1.02913365       0.24830146 
+O       0.99035112       1.83572193       5.49978792       0.65665822      -1.12133624       0.17634217 
+O       5.89358037       6.97918775       5.49800611       0.72094322      -1.00809477      -0.70160822 
+O       0.89949345       6.79327350       5.99932856       0.26604572      -2.13589293      -3.08173032 
+O       8.03916441       1.93550488       7.75476459       0.09684886      -0.19970966      -0.26502366 
+O       3.10045599       1.69576620       7.79359879      -1.63001871       0.01143591      -0.20866282 
+O       8.57887963       6.74232905       7.79939594      -4.03771241      -0.89987211       1.21728492 
+O       3.30590959       7.08406148       7.82344129      -2.46808896      -4.57541697       0.12255505 
+O       8.56556384       1.67844879       2.70941148      -1.92812785       1.41441174      -1.36405683 
+O       3.16976410       1.60544877       2.59880487       2.70337246       0.47925601      -0.22730950 
+O       8.60021587       6.90799063       2.60559786      -0.87409710      -1.04503929       0.53755419 
+O       3.58395369       6.43464735       2.69995441      -3.87787366       2.44264536      -5.44645059 
+O       8.46768967       2.15451506      10.30998579       0.79335800      -1.40897701       0.55300696 
+O       3.24221293       1.91151410      10.10177474       1.41221385      -0.84309932       2.98062164 
+O       8.50529903       7.17639489      10.32805139       2.03414339      -0.63372016       1.10509138 
+O       3.77266382       7.14692688      10.14617641      -3.53338029       0.31390018       2.45722734 
+O       8.53648224       2.11641471       5.09600131       2.29809473      -0.33869060       0.84340134 
+O       3.62997193       1.59491827       5.30916524      -0.23294337       1.69510844      -0.98591848 
+O       8.36741979       7.20607360       5.46044145       1.46341218      -1.93855737      -1.39294105 
+O       3.43266644       6.93546211       5.12720513       0.46185952      -2.04403001       2.46846020 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290108.4657 pbc="T T T"
+Zr       2.81309019       5.48741095       8.05292691       2.22690274      -3.91206062      -2.98908460 
+Zr       8.25863806       5.17796906       8.11684787      -1.25457743      -2.48002983      -1.85947725 
+Zr       2.96472385       0.13004837       8.06402417       1.16146773       0.41766647       1.65512152 
+Zr       7.87848389       0.08660313       7.97161511      -1.11062132       3.75925545       1.95462053 
+Zr       3.00144102       5.12375253       2.82293873       0.00837701       0.25489780       0.94670760 
+Zr       8.22452895       5.00756029       2.93267032      -2.58723091       2.29476799      -0.35155119 
+Zr       2.84077885      10.11637915       2.92450794       3.97104861       0.86438967       1.12876139 
+Zr       7.74395384      10.05983766       2.65047078       1.25152126       2.43700085      -0.15634102 
+Zr       2.91851037       7.64744217       0.19100267       3.77157740       3.53684455      -0.36771256 
+Zr       8.03297519       7.65389551      10.18311219      -1.50553106      -1.46249406       6.42318641 
+Zr       3.09834772       2.68381465       0.11453952       1.16612652       0.08091455      -0.36842169 
+Zr       7.89309839       2.87422440       0.50440793       0.51172886      -4.24018791       0.93995292 
+Zr       2.84670759       7.76953997       5.35195889       1.00330804      -1.50191951       1.64590190 
+Zr       8.23061052       7.64245950       5.29664887      -1.11418464      -0.46079253      -0.09650644 
+Zr       3.05867221       2.67449254       5.40411037      -0.57763630      -0.44417180       1.32845712 
+Zr       7.96654399       2.44445381       5.63371376      -0.49034812       1.44646511      -1.41926476 
+Zr       5.60998950       5.02579573       0.27466464       0.39991270       1.24466779       1.16212146 
+Zr       0.64172150       5.53960498       0.39207288      -2.87447404      -3.67383697       0.36348558 
+Zr       5.48906432       0.02937924       0.25796581       0.32401881       1.06065259      -0.07779650 
+Zr       0.49413491       0.30900561       0.13107888       0.73710392       1.66096673       1.36747976 
+Zr       5.46787023       4.95863193       5.02400681       0.07606978       1.75587552       3.61332841 
+Zr       0.34221435       5.18260716       5.41217482       1.95735690      -2.09687486       2.08490453 
+Zr       5.67357761      10.08477833       5.56416549      -2.68381752       1.44174808      -3.56240076 
+Zr       0.40611089       0.24400305       5.35587822       1.35594407      -1.43722720      -0.34177915 
+Zr       5.59889410       7.58801133       7.76214943       0.60346207      -1.22280624       0.58303353 
+Zr       0.32817944       7.95433003       7.91160500       1.76165777      -1.71402281       0.67732922 
+Zr       5.37853379       2.61054110       7.99107394       1.20208565      -1.65825283      -1.17366783 
+Zr       0.38248061       2.69319467       7.96375583       0.64261583       2.43828528      -0.05731117 
+Zr       5.28754516       7.78272664       2.74478777       2.15737519      -0.27251390       1.63433384 
+Zr       0.27510128       7.98103522       2.60838617      -0.74781213       1.39631674       0.51493423 
+Zr       5.15116765       2.43253369       2.83645158       5.74885783      -2.35366353      -5.99031895 
+Zr       0.47349886       2.69558227       2.92533283       0.26307361      -4.40789169      -0.97518914 
+O       4.51744774       6.26372824       9.53380150      -1.92919571       1.92728494      -2.06223568 
+O       9.67889675       6.38488889       9.43515854      -2.34411657       3.33303402      -1.61976076 
+O       4.42165320       1.47342273       9.68952980      -1.07568331      -0.75323976      -2.19973473 
+O       9.36178894       1.31968131       9.40628288      -0.24170931       0.18247212       0.80280354 
+O       4.61104843       6.31349989       3.97278707      -2.11444490      -0.32148619      -1.03414348 
+O       9.64304114       6.42372635       4.15719700      -1.41824978       2.60432272      -0.44354666 
+O       4.37159649       1.23655568       4.04929000      -3.23308065      -3.30312602       5.54895017 
+O       9.76718457       1.85145949       4.78660379      -3.59426068       0.15967475      -1.41562240 
+O       4.19691701       6.51645840       1.53473092      -0.98245012      -1.45553351      -0.79735638 
+O       9.39336713       6.73230467       1.54755967       0.63558937      -1.11310783      -0.03696528 
+O       3.91458675       1.34219380       1.69534889      -0.01321888       0.26278201      -0.71929427 
+O       9.07685652       1.29301804       1.91203796       1.37269040       2.64720777       0.39069231 
+O       3.98068682       6.21185965       6.23396083       0.30515112       0.85150997       2.69230804 
+O       9.11544828       6.28730597       6.71868083       0.95345548       1.51640414       0.09336941 
+O       4.19624603       1.34521609       6.84397875      -0.31669265      -1.23127144      -0.32136381 
+O       8.97693476       1.74876432       7.20787325      -0.42873759      -3.73378882      -0.57684567 
+O       6.97380599       6.48584528       8.99468717      -0.30651625      -0.96750379      -0.44196413 
+O       1.79485016       6.81937889       9.05280962       0.63460553      -1.81991291       1.45869753 
+O       6.78767876       1.45356826       9.32341417       1.21281907      -1.39282201      -0.79421243 
+O       1.75578266       1.66083769       8.94398567       1.65644626      -3.00275057      -1.09365166 
+O       6.79208701       6.10309867       3.79416669       2.35658750       2.17808560       0.17513338 
+O       2.21190490       6.56683087       3.95793746      -1.86176281      -1.64199133      -0.01898956 
+O       6.77673961       1.11183389       4.11052067       1.68750424       2.33194253       1.11190851 
+O       1.61463601       1.16680534       3.88346377       0.17897894       0.96961613      -1.73632297 
+O       7.29637620       6.11425330       1.15591142      -3.12746104      -0.18799110      -1.25819535 
+O       1.59421512       6.91172780       1.51924649       1.29417561      -1.91368181      -0.54518004 
+O       6.52399416       1.43561493       1.54085413       0.26008162      -1.02239365      -0.71959591 
+O       1.55370637       2.00955232       0.95961157      -4.16765141      -2.97624654       1.92360996 
+O       6.82260391       6.65624796       6.49178619      -1.68350370      -1.23550543      -0.96901368 
+O       1.32944539       6.83558689       6.43130152       0.25453375      -1.09892228       0.87146031 
+O       6.60675790       1.44128767       6.67706909       0.65935153      -3.01009719      -0.26978321 
+O       1.49044188       1.76124698       6.13686772       0.15621390      -0.74769676       4.16139142 
+O       4.02032514       9.15586106       9.77404654      -0.61065958      -0.79271571      -2.25110850 
+O       8.85722504       8.80536548       8.89101025       3.84609354       0.94336677      -0.83165439 
+O       4.56010296       3.86076770       9.11519554      -1.18407576       3.57082676       3.45031404 
+O       9.59473437       4.19243317       9.17506444       1.15179842      -3.12920472      -0.02064712 
+O       4.15664045       8.81154628       4.29244370       0.94374601       1.45512081      -0.63694805 
+O       9.25928313       9.23020410       4.08232813      -0.75390553      -0.65098323      -1.55117513 
+O       4.15234102       3.64617614       3.90934524      -1.43762240       5.45303594       3.25962139 
+O       9.69920522       3.98794979       3.88301877      -3.64592780       2.32479681       0.48663046 
+O       4.29742127       9.19829329       1.79375194       1.40284750      -1.43832618      -0.85677567 
+O       9.37678426       9.24933389       1.30989894       0.20699929      -1.76041795      -0.59251531 
+O       4.18497716       3.75481339       1.48575853       0.96191624       2.56251974      -1.65949692 
+O       9.10384141       4.14976073       1.36196181       2.70453500      -0.45766339      -1.20711299 
+O       4.30004249       8.78494879       6.86670148      -1.18316621       1.55908714       0.10697341 
+O       9.50939047       8.82121427       6.49678144      -2.03555347       1.77661520      -1.58090350 
+O       3.97490442       3.76756543       6.68574540       2.57295661      -0.38681698      -1.49030632 
+O       9.22106479       3.84888825       6.54251472       1.23310106       1.92793085      -0.11713840 
+O       6.54488716       8.93728007       9.05935373      -1.50247100       0.60173935       1.40928725 
+O       1.68024095       9.13175426       9.31800967      -2.92933441       0.70122252       1.28005850 
+O       7.03014065       4.06761417       9.59972901      -0.89210588       0.51363942       0.20376918 
+O       2.13945024       4.02307725       9.40879816      -1.83032801       3.68922574       1.63745291 
+O       6.62716594       9.00851422       3.97927002       0.15799066      -2.97593010       1.13054264 
+O       1.68362122       8.74571385       3.93967887      -1.86894568       1.28860512       1.81024961 
+O       7.13600746       3.99068219       4.67462002       0.88788693      -0.74768997      -2.12754944 
+O       1.66763385       3.88131645       4.47555608       2.01317686       0.39800539      -0.76561110 
+O       6.79138622       8.82555466       1.35765674       0.19542033      -0.98795558      -0.60142469 
+O       1.88084363       9.44762054       1.46806710      -2.00067451      -1.81058609      -1.28859909 
+O       6.77676134       3.76572233       2.13426184      -0.66880800      -0.14197952      -1.21876972 
+O       1.40827154       4.11175662       1.89610306       1.97372197       4.16445337      -1.37882458 
+O       6.88475929       9.03469381       6.63667158       1.34389938      -0.27266292      -0.25611614 
+O       1.68132152       9.27246259       6.98832228       0.52463262       0.62903493      -2.76918937 
+O       6.71026586       3.67575553       7.00569492       1.28490448       2.23630783       0.66587417 
+O       1.79823956       4.10771168       7.01625075      -2.99685645       0.97016200      -0.63229055 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.11962 pbc="T T T"
+Zr       6.51830207       1.57031324       5.03549195       0.09134449      -2.14368146      -2.13018562 
+Zr       1.33456296       1.41822526       5.24049139       1.16587013      -4.25432490       1.68828462 
+Zr       6.42542610       6.28747795       5.10395237      -1.02186005       2.58223207       0.25153642 
+Zr       1.31432432       6.18635849       4.93705066       2.39206226       2.23396198       2.60448634 
+Zr       6.45998330       1.14120495      10.24476174      -1.82614525       0.03081104      -0.45270168 
+Zr       1.59670099       1.06198403       0.27089124      -1.88758159      -1.52672541      -1.68677670 
+Zr       6.62110476       6.43383808      10.17708684      -2.48212636      -1.84299297      -0.96914836 
+Zr       1.41739083       6.29790819       0.07646802       0.06996507       0.93419291      -1.03065501 
+Zr       6.33148107       3.80619271       7.62062481      -1.53483424      -0.83586809       2.45810191 
+Zr       1.49962258       3.54521071       8.12243655      -3.08551040       1.29514735      -0.26778424 
+Zr       6.50928601       8.98323143       7.53498450      -1.96104147      -2.71692339      -1.27695074 
+Zr       1.30542972       8.82876835       7.37819733       1.53461037      -2.67572148       5.79688827 
+Zr       6.47060226       3.70106361       2.42906875       0.83722200       1.26068343      -0.10038684 
+Zr       1.57200246       3.69750878       2.74074268      -2.13783911       1.82354870      -3.98121418 
+Zr       6.54882432       8.90861363       2.25913313       0.16194131       0.96505937       2.56374230 
+Zr       1.51376830       8.89482750       2.55629463       0.86158048      -1.50503623       1.11100200 
+Zr       8.94672845       1.24127447       7.80351403       0.99902076       0.76286155       2.83494822 
+Zr       3.99482705       0.91643935       7.59652870      -3.54900650       0.54095869       2.00706324 
+Zr       9.13441555       6.27759938       7.69235379       2.33341116      -1.72994215      -1.08525125 
+Zr       3.90859043       6.32080491       7.79030700      -0.45262918       0.83996618      -1.71189045 
+Zr       9.16550043       1.53463946       2.78927418      -0.77876757      -1.69453328      -1.52792342 
+Zr       4.06884893       1.28653462       2.45714047       2.38165533      -8.13746872      -0.62300507 
+Zr       9.01430311       6.57304520       2.53375618      -0.81970171      -1.16603543      -0.44270727 
+Zr       3.98863411       6.24115406       2.68388240       2.39393114       2.22380072      -3.38170125 
+Zr       9.28848076       3.87742588       5.41269371      -2.19967985      -2.29379856       1.45828757 
+Zr       3.93753524       3.76359270       5.25360609      -4.44710226       3.65457101      -2.10001192 
+Zr       8.92574920       8.81606168       5.23324695      -1.38974475      -0.03872683      -4.45172409 
+Zr       3.84547129       8.79749368       4.95401369       2.69286776       0.36011979       0.89476663 
+Zr       8.98071911       3.96320437       0.08550366       1.08170655      -3.91764636       0.41688706 
+Zr       3.90407788       3.83514298      10.26689791       1.87801543      -1.40074710       2.67778612 
+Zr       8.98181176       8.72559082      10.12441108       2.19387924       2.19107428       0.20395212 
+Zr       3.91046075       8.58732873      10.24548177      -0.03330265       3.00896494       0.01585181 
+O       7.67719588       2.53425351       6.80021420       0.43479161      -1.77352886      -0.59821466 
+O       2.54243621       2.41762695       6.90311568       1.66789800      -0.61921254      -2.04872144 
+O       7.45108955       7.39812490       6.72679355       1.68064754       1.01233651      -1.44013497 
+O       2.89157681       7.72545485       6.67820671      -1.00225395      -1.62517288      -1.07505859 
+O       7.96724336       2.65565349       1.64896823      -0.57724380      -1.42436041      -0.61932554 
+O       2.82695547       2.52703455       1.87663446      -3.19303374       1.33388675      -3.41289993 
+O       7.76989766       7.45442967       1.07378558      -0.18142075       1.95891322       0.85908703 
+O       2.79710059       7.45856456       1.57096914      -2.28005092      -0.74631688      -0.85897815 
+O       7.42101632       2.68342136       9.59358932       0.80551121       0.29529465      -2.18008988 
+O       2.53383442       2.48776445       9.54732565      -1.03058109      -1.48871197       1.26689825 
+O       8.17309088       7.36230801       8.92150408      -3.06174208       2.84283848       4.74887633 
+O       2.76727012       7.50617585       9.24186558       0.71768346      -2.85994120      -0.08595565 
+O       7.83313445       2.63905500       3.92031687      -0.67560940      -0.36233586       2.59110911 
+O       2.33758979       2.56816276       4.19207227       6.28075701       2.12373116       1.26599367 
+O       7.64622100       7.75953487       3.79796992       0.81974843      -2.38003500       1.81229477 
+O       2.51351365       7.79520019       3.91347893      -0.88227218      -2.73112421       1.78916049 
+O       0.06574241       2.23796842       6.55401685       0.40147582       0.43830406      -0.99957909 
+O       5.30898631       2.84626129       6.05142339       1.23347651      -3.78039665       0.80500735 
+O      10.13698116       7.17147067       6.17960726      -0.18723199       3.19084696      -1.90160008 
+O       5.07694146       7.44967691       6.02474708      -0.59352969       1.89949132       0.28125362 
+O       0.10340279       2.94109310       1.41097184       1.47408944      -2.26906219       0.04623714 
+O       5.32738224       2.42194057       0.92983876      -0.33906637      -0.75959812       1.15382686 
+O       0.28071094       7.80820877       0.97662941      -1.54140359       0.94617148       0.00944094 
+O       4.92066189       7.32539325       0.85272303       4.52708598      -2.77101725       0.48125308 
+O      10.09972951       2.48437189       9.03847024      -0.24245016       0.57344939      -0.37917657 
+O       4.72444700       2.41630991       8.78373059       1.89506377       1.98957454      -1.99293841 
+O       0.57944612       7.30892922       8.67175747      -1.48965452       1.06957592       0.16925763 
+O       5.42065354       7.74460007       8.87899557       0.28882341      -1.02340990      -0.86388698 
+O       0.31390658       2.66525199       4.03104379      -4.97031812       1.71399660      -1.24861069 
+O       4.90296251       2.64404404       3.43059051       2.95429637       3.46284735       4.31395069 
+O       0.04132455       7.78395723       3.56762665      -0.28188860      -0.71857170       0.78384221 
+O       5.09774744       7.98588445       3.39230687      -1.18599980      -2.42134869       0.36847507 
+O       7.46135363       4.69571983       5.61009427       2.36883253      -1.05851794       2.23864858 
+O       2.75809184       5.23659725       6.15876327      -0.01238389      -0.66245719       0.81438982 
+O       7.28970334      10.13516865       5.79303350       2.17104742      -0.81577629       1.88150744 
+O       2.51660349       9.87497564       6.31014229       0.11268153       4.57394916      -2.70104628 
+O       7.82518526       5.11323139       1.03000248      -1.97287550       1.00740207      -0.32127757 
+O       2.51771176       4.91306942       0.96663852       2.30711872      -1.67147172       1.84908623 
+O       7.81309652      10.10484216       0.73853701       0.89130968      -0.81663410       0.80423823 
+O       2.82533323       9.71932535       1.26202617      -0.55060743       4.32983942      -1.88738282 
+O       7.57162697       5.06421793       8.30072172       2.52806351       1.80639574       2.00610009 
+O       2.72805309       4.89040399       8.98637666      -0.76455411       1.68837588      -2.69598868 
+O       7.63291558      10.00919973       8.79348780       0.46958423       0.60690678      -1.46966341 
+O       2.47777372       9.80563168       8.93568386       0.61778009       2.44933486      -0.37100932 
+O       6.92819557       5.49690665       3.40952855       1.87809831      -1.44697612      -3.87573954 
+O       2.58000407       5.16376208       3.60327606      -2.97223825      -1.11776977       0.25429046 
+O       7.99727345       9.98004946       3.29791416       0.11094164       2.53385717      -0.42581374 
+O       2.75942256       0.06357742       3.78171238      -0.35867288       0.66157371      -0.40763738 
+O       0.47625125       5.05176745       6.69534948      -1.43997534      -3.28535646      -0.65025950 
+O       5.29405856       5.27108161       6.71995595       0.15284714      -2.16536791       1.06675458 
+O       9.66233218       9.53015057       6.99800565      -2.12440050       2.33883314      -0.55039222 
+O       5.01211793       9.81415726       6.48405313       0.24070168       1.73144197      -0.30667771 
+O       0.29695450       5.30359539       1.45563581      -2.14699014       1.27976834       2.79220581 
+O       5.13542481       4.71767216       1.55475451      -2.19615796       2.12558012      -0.41393548 
+O       0.47258824       0.29255416       1.94346556      -0.47158481       2.12370224      -2.45129142 
+O       5.22493264       9.88879358       1.10456768       0.25718870       1.52441613       0.47027628 
+O       0.01377445       5.07920117       9.38560485       0.94746866       0.67278423      -1.83576925 
+O       5.22323219       4.83283112       9.23384696       1.46750512       2.58232175      -0.19088097 
+O       0.14026427       0.17589958       9.34110622      -1.33878156      -1.42743953       1.12888645 
+O       4.95742232       0.13708934       9.08093641       2.37880018      -2.57950723       1.16466416 
+O       9.88305868       5.28516374       4.22641217      -0.37362059      -0.20818587      -2.35372682 
+O       4.66173868       5.30395489       4.34609084       1.61872594      -0.30959130      -0.36211983 
+O      10.14305304       0.14810829       4.35553428       0.49857231      -0.27056009       2.46275427 
+O       5.37455666       0.15202495       3.70207250       0.77776721       1.87423302       1.53244941 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.87021 pbc="T T T"
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+Zr       8.95401589       6.74174137       7.10680587       0.88928019      -0.08607598      -0.24578920 
+Zr       3.75105299       1.94184764       6.95699835       1.47070597       0.38958406       0.28251370 
+Zr       9.19784599       1.59441256       7.40053474      -1.02641495      -0.36264378      -3.75501198 
+Zr       3.58817695       7.15798990       2.48466249      -1.32748071      -1.57358193      -3.24663273 
+Zr       8.78564664       6.67794573       1.93302471      -1.41343213       0.94034772       1.22794364 
+Zr       3.79202409       1.60036337       2.54042861      -0.59657214      -0.21296119      -0.75506148 
+Zr       9.05912978       1.83198014       2.01466809      -1.66942886      -1.76914260       1.37302742 
+Zr       4.00847579       9.48859457      10.05679135      -0.48168049       0.01380017       1.31312840 
+Zr       8.69979512       9.48747855       9.98640569       3.21776394      -5.03554538      -3.96359827 
+Zr       3.77814641       4.53309311       9.97985646      -0.33598741       0.05628066       0.39452891 
+Zr       9.00390063       4.23471181       9.67625104       0.73355830       0.78057613      -0.26205402 
+Zr       3.87868034       9.16497111       4.95328041       0.36369992      -0.97990013       1.95612263 
+Zr       8.90819254       9.08576657       4.73666832       0.92755034       2.01859248      -0.73256921 
+Zr       3.73035980       4.36088855       4.56011262       2.09986456      -0.68831442      -0.50733093 
+Zr       8.99317980       3.90399096       4.58607024      -0.22221788      -0.06404747       3.77913281 
+Zr       6.35805193       6.74291109       9.71217355      -2.43991605      -1.28494477       2.30334504 
+Zr       1.03871226       6.96527714       9.93400778       1.25999824      -2.49735617      -0.69327730 
+Zr       6.43345197       1.83757113       9.75980992       2.56902175       6.02077693       1.63528361 
+Zr       1.56570499       1.61630290      10.05257346      -0.65829121      -0.70708034       1.56263562 
+Zr       6.50918636       6.66020350       4.50118955      -0.89818252       1.18863414       1.33306467 
+Zr       1.01778126       6.30952527       4.62051686       0.78713745       2.34561430      -2.03286604 
+Zr       6.63042910       1.48304840       4.61466664       0.91189175       2.47874875       2.24706941 
+Zr       1.36346881       1.35237185       4.56574042      -2.49197203       0.46036178       1.64994276 
+Zr       6.46021910       9.17072585       7.37386450      -1.08698960       0.38517991      -1.89680730 
+Zr       1.43119657       9.54089077       7.73870144       0.86009436      -3.76515823      -3.33388009 
+Zr       6.39005640       4.16179499       7.28357813       2.01895149      -4.03337046      -4.22663175 
+Zr       1.30349293       4.06518757       7.21172539       0.52877326       0.88923550      -0.02344067 
+Zr       6.33944400       9.51551454       1.95645914      -0.77541060      -0.94357482       2.16421881 
+Zr       1.02990494       9.09524173       2.15184660      -0.52305245       1.98750023       1.65455607 
+Zr       6.10995094       4.35771130       1.94061991      -0.68098290      -1.89813691      -2.49254537 
+Zr       1.15615754       4.20443835       1.95757368       2.08382219       1.44269716       0.13970620 
+O       5.10807276       7.96580971       8.38016130      -1.36880113       0.13820680       1.40622376 
+O      10.00136055       8.08265888       8.20721603       0.31025236      -0.22722273       0.40703662 
+O       5.45895986       2.39547423       7.92166761       0.93145423       0.59363876       1.12446683 
+O       0.40421502       2.98473464       8.57986403       0.75974271      -2.16255852      -0.27990609 
+O       4.88659467       8.25745605       3.43013841       1.39262155       1.25950889       0.78627172 
+O       9.82474041       7.73710951       3.43335826       1.37276355      -1.74491830      -4.26635960 
+O       5.23349115       2.92439589       2.98237150       0.06017719       2.67539222       0.08365435 
+O       0.37042584       2.86477823       3.26638204      -0.52808428      -2.03943546      -1.09849741 
+O       5.01230727       8.12644045       0.94263415      -1.54795614       1.95523592      -1.50788672 
+O       9.95189477       8.11453187       0.75271242      -1.24057593      -0.38218682      -0.36166093 
+O       5.33879566       3.27383450       0.17662307      -1.34280911       1.47903025      -0.39964370 
+O       9.91331416       2.92181636       0.59457921       3.44439908       1.50746948      -0.03989665 
+O       5.27622885       7.75058901       5.86345690      -0.22998884       0.19795243      -0.72170212 
+O       0.20938474       7.82272598       5.54219162      -1.00839712      -0.32147900       3.83948040 
+O       4.90676691       2.55032292       5.45575549      -1.28286245       1.32613028      -0.01435021 
+O      10.02057193       2.68333131       5.75889983       1.41631941      -1.19772793       1.82566464 
+O       7.51283339       7.92306755       8.87947864       2.90436656       2.52411767      -2.41515488 
+O       1.84794049       8.65527649       9.49608672       3.15558183       2.95833765      -2.04809516 
+O       8.08322211       2.81806269       8.62272047      -3.15212513      -0.58592259       0.37800429 
+O       3.02036160       3.56654472       8.29113716      -0.64555677      -1.84142162      -0.58701732 
+O       7.47072236       7.95945451       3.21986904       0.16326498       1.62264391       1.48170126 
+O       2.30671789       8.09391344       3.74206231      -0.41198067      -3.34258589       1.38241899 
+O       8.05159485       2.87961110       3.36012827      -3.73789534      -1.87906538      -0.59836075 
+O       2.52815422       2.98509275       3.59820693       1.67921416      -2.56643270      -3.10402761 
+O       7.41193004       8.04454005       0.99092637       0.62617518       0.81863707      -1.67455579 
+O       2.11872993       7.88782472       1.27607780       2.29175652      -2.61778620      -0.51749550 
+O       7.53046412       2.75887832       1.01656087      -0.46302880       2.44493625      -0.26198191 
+O       2.71647670       3.09481242       0.86231926      -1.80499037      -2.19082870      -0.65733271 
+O       7.68821495       8.13369026       6.02323511       0.01649326      -2.66101764       1.80557388 
+O       2.82459674       8.38023144       6.60528440       0.47348229      -1.40886088       0.56466204 
+O       7.55664060       2.95600939       5.99798164      -0.01864459       0.53842142      -0.06369841 
+O       2.43169778       3.23052979       5.71649307       0.03414574      -1.91502935       3.23375464 
+O       5.79356862       0.19629640       9.34579239      -3.19630384      -7.84406643      -2.00512809 
+O       0.15050282       0.50601245       8.76208603      -0.63707618       1.92466514       2.67732958 
+O       5.11600355       5.07368422       8.23783081      -1.65554876       2.88542683       3.70435521 
+O       0.04506920       5.42538188       8.43753282       0.56268428       1.07794701      -0.20201171 
+O       5.28064585       0.63030370       3.52676016      -2.98639106      -3.02420938       0.29023815 
+O      10.13133666       0.20315459       3.47580045       0.39582281       1.45865592       0.93559786 
+O       4.75621731       5.67711334       3.11345281       1.33609250      -2.19642482       3.17817848 
+O       9.80019391       4.99335761       3.19125585       0.89834442       4.02915684      -1.42343947 
+O       4.87997545       0.85909739       1.09368943       2.09598387      -1.91850311      -1.93475952 
+O       0.17560802       0.47964962       1.00537002       0.96814790      -0.14637146      -1.23225368 
+O       5.00619171       5.75675655       0.69673744       1.89007842      -0.92201953      -0.83286501 
+O      10.08291534       5.50345637       0.66954311       2.38236151      -0.42460378       1.84172851 
+O       5.09699401       0.08844129       6.26702907      -0.33791851       1.38847031       0.72505146 
+O       0.03889089       0.22934595       6.09414898       0.12883216      -0.62292787       0.28756805 
+O       5.56329445       5.33058362       5.83484002      -1.52712255      -1.18306118      -0.86208472 
+O       0.21751108       5.01770737       5.81572847       1.08763398       1.59549106       1.64410869 
+O       7.88933860       0.18435413       8.13055195       1.04520594       0.33336154       2.49273756 
+O       3.04962295       0.68489992       8.76109776      -1.37235177       0.56819536       0.94406722 
+O       7.69372793       5.38904628       7.97883966       0.49798491       1.10122197       1.41972671 
+O       2.85912191       6.05722891       8.74370186      -3.22621209       0.19066042       2.55804911 
+O       7.53311539       0.39766611       3.20795734       2.78887700      -0.68629612      -1.35562204 
+O       2.77199667      10.13655081       3.52568769      -0.79042647       5.38760965       0.68730306 
+O       7.21581916       5.62762693       2.87837269       2.40894550      -0.93899528      -0.84606457 
+O       2.38491792       5.42119641       3.33604390      -1.18727564       0.44320828      -0.30743745 
+O       7.97347664       0.64275586       0.58104480      -3.91183946       1.16615732       2.11216714 
+O       2.54238369       0.16548813       1.10815840       0.28739171       1.41541032      -1.57575720 
+O       7.87991770       5.61072450       0.11750910      -1.98342142      -0.11928248       1.65367319 
+O       2.59908500       5.60133665       0.90026040      -2.09059292      -0.90853739      -0.70152662 
+O       7.70085617       0.34106427       5.79291245      -0.62229652       0.56530075      -0.94961895 
+O       2.37968228       0.49230143       6.38618056       1.19979405       2.65632470      -3.08304032 
+O       8.17928639       5.58334075       5.39640670      -1.91837590       2.09054578      -0.56370173 
+O       2.82104663       5.68511304       5.87467513      -1.31157094      -0.10261503      -0.54779205 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.62378 pbc="T T T"
+Zr       5.93782112       0.43745503       5.19013093       0.34884543      -0.17649237       0.77732380 
+Zr       0.99963801       0.30649235       5.56900697      -3.52672838       0.12883578       1.57219434 
+Zr       5.64897156       5.59253663       5.63784986       1.44703165      -2.19475314      -4.32182513 
+Zr       0.75065246       5.33984423       5.78263535       1.89968985       0.02377151      -1.40786585 
+Zr       6.17830596       0.26588239       0.35245207      -3.47947643      -2.45363808      -0.61711179 
+Zr       0.84253638       0.52563554       0.21587096       2.34279405       0.23632233       0.97324214 
+Zr       6.11133917       5.49349029       0.67332933      -0.02908998       0.70242966      -3.02342923 
+Zr       0.92687667       5.43693736       0.27725593      -2.23769094      -0.86726964       2.76975187 
+Zr       5.67504696       2.96026530       8.18313884       2.79400555      -1.61294660      -1.77604742 
+Zr       0.75557209       2.89432031       8.07673936      -0.43769195      -1.99102147       1.73662483 
+Zr       6.16446822       7.93420944       7.94671144       1.88902475      -1.12205744       1.21051241 
+Zr       0.86717751       8.00311498       8.15378586       0.40663866      -1.93857316       0.85168328 
+Zr       5.86921374       3.11895487       3.10568882       0.35438321       0.65927780      -3.09167715 
+Zr       1.00467163       3.02682009       2.76974743      -1.81422583       2.04012131       0.85290831 
+Zr       6.10017620       7.96374710       3.02905119      -0.35099893      -0.32158007       1.03152917 
+Zr       1.20120479       7.98649075       2.68652956      -0.16634127       1.88520933       0.19978106 
+Zr       8.47865220       0.37158731       8.31245317       1.25087703       0.24218985      -2.50183289 
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+Zr       8.17903229       5.39074515       8.13119620      -0.20250949      -0.33706429       2.19280927 
+Zr       3.38821780       5.38103913       8.08695241      -0.61139402       1.32969901       1.56477443 
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+Zr       3.37894596       0.56620820       2.96066554      -1.24284270      -0.98227216      -0.16104752 
+Zr       8.66428559       5.47126765       3.21380633      -2.10821761       0.38094612      -2.93798755 
+Zr       3.43567879       5.56821345       2.88768351      -0.57122780       0.61574104       0.61610807 
+Zr       8.28775061       2.82554783       5.52481179      -1.16756482       0.11491229      -0.69343917 
+Zr       3.20798094       2.71789871       5.56997327      -1.31808078       2.44755839       2.06261238 
+Zr       8.52385309       7.90931825       5.47208115       2.67084572      -2.19284589       0.28501092 
+Zr       3.12412124       8.25710831       5.40807826       4.86231022      -5.56417011      -0.61371605 
+Zr       8.21161067       2.92685566       0.39417412       2.78767138       2.13050405      -1.40455141 
+Zr       3.51694233       2.64704271       0.23709384      -1.73194570       2.04930128       2.40203843 
+Zr       8.61903141       8.16706241       0.74964002       0.38480523      -0.45620766       0.31352223 
+Zr       3.80012208       8.02251315       0.14293084      -3.98313144       0.42959823       5.79756688 
+O       7.39980803       1.29803761       6.43689802      -1.41695656      -0.86263723      -0.26150804 
+O       1.87609078       1.48032495       7.04398108       3.87146582       1.79974094      -1.04062380 
+O       7.18558340       6.51767457       6.51438252       1.48188133       1.43180818       2.80438174 
+O       2.28541681       6.82432106       6.58203530      -0.84808234      -2.28104990       2.74624707 
+O       7.58187540       1.21144995       0.98571558       2.65696896       4.33933304       1.85673102 
+O       2.08762915       1.75802051       1.86591625       2.62096662       0.79456378      -2.45399651 
+O       7.56627337       6.52295001       1.53831410      -0.64378065       2.57917183       0.91711796 
+O       2.35256141       6.99323534       1.36332416      -1.50814571      -0.52928503       0.98525269 
+O       7.12476882       1.49527375       8.95593122      -0.99916908       0.78889733       0.66384920 
+O       2.26318807       1.47870522       9.50687869       1.06624835      -1.07088813      -1.56852025 
+O       6.78562362       6.40374670       9.28144165       1.51674264       0.72561933      -1.48322612 
+O       2.02130315       6.25863106       9.27863571       1.28187531       1.14055015      -3.20040054 
+O       7.01201738       1.42995276       3.77627192       0.19992740       1.00678926       0.02704680 
+O       1.88069245       1.62818071       4.35971102       1.90302897      -2.33119169      -0.27977587 
+O       7.21005126       6.63082229       4.27709076       0.50984897      -0.49176749      -2.62587842 
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+O       9.89229968       1.22038093       6.94546761      -2.44655132      -0.73266806       0.73678827 
+O       4.55959896       1.46154683       6.69915885      -0.01644298      -0.81276630       0.30445937 
+O       9.84376567       6.32095993       7.59806058       0.72142978      -0.90291556      -2.03765559 
+O       4.79590324       6.32332615       7.18580020      -0.20007556       3.57200529       2.10098795 
+O       9.91782622       1.49291781       1.50233560      -1.97289627       3.55102056       2.92334561 
+O       4.75692186       1.20817750       1.78309047       0.72869279       2.38694266      -1.18421799 
+O       9.77912600       6.94755495       1.99546549       1.08386885      -1.62615658       2.24265129 
+O       4.81623230       6.48873906       1.87400575       1.87482081       1.14514879       1.91833183 
+O       9.69309001       1.97439138       9.52004255      -0.36789846      -1.23261606      -0.97482518 
+O       4.75479715       1.55270990       9.53324585       0.54775922      -2.26276944      -0.79952634 
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+O       4.44795806       2.11052260       4.18411470       0.70766782      -3.41225496       0.66316914 
+O       9.71502165       6.37360100       4.64393240       0.19141751       2.08091756       1.34860633 
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+O       7.91752273       8.66192562       7.23236663      -0.23466564       1.51804300       1.10638886 
+O       2.34034726       9.38927851       6.87962685       0.79434602       0.80686136       0.73487098 
+O       7.25603810       4.08775716       1.71086910       1.43192165      -1.01248990       2.18997514 
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+O       6.57347174       3.83054403       9.66472155       2.26057037       0.59324376       0.53308476 
+O       1.56852687       3.70415942      10.05115239       1.57372803      -0.93617865      -2.47387066 
+O       7.53012433       9.13866963       9.57045746      -0.91643768      -0.38801553       1.06988783 
+O       2.29168802       8.98084585       9.37244385       1.53995027       0.38466716      -0.31133598 
+O       7.11360400       4.06541921       4.32186994       0.10179826      -0.19243168       0.76963572 
+O       2.03967414       3.89300954       4.40100785       0.30853164       2.15379885       1.33110477 
+O       7.52503816       9.13378300       4.54804505      -4.34406911       3.46695218      -1.46916035 
+O       2.12577284       9.27259745       4.26846115      -1.05309667       1.47982571      -1.73740804 
+O       9.76318832       3.67259905       6.39197119       2.26417055       2.52700588       3.30430355 
+O       4.80265639       3.96280677       6.58606562      -2.30131921      -0.34531499      -0.90107530 
+O       0.31104562       8.40472802       6.26174716      -0.70823292       1.95081186      -0.18648945 
+O       5.29508281       9.19287957       6.61492810      -1.74715383      -0.31756443       0.05324605 
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+O       4.98236214       4.00258892       1.17752248      -3.84440630      -3.27969680       2.26308365 
+O      10.09084741       9.50528258       1.60097489      -1.22170485      -3.73016981      -1.24124449 
+O       5.17102171       8.90374785       1.63887651      -1.77923804      -0.07181465      -3.91637286 
+O       9.34484835       4.49912114       9.60993212      -0.82868607      -0.24283632      -2.01040677 
+O       4.13374287       3.73506097       8.99674032      -2.04779587       1.38231165       1.01774418 
+O       0.07642288       9.66247114       9.13975371      -2.30042504      -0.89505761      -1.19078497 
+O       4.86241509       9.04864063       9.33517260       2.37335118       2.56842625      -3.32936200 
+O       9.70284134       4.10393264       3.97758675       0.85835222      -0.89612614       0.99508569 
+O       4.61091655       4.40615255       3.93746981       0.77841830       0.45817197       0.70443719 
+O       9.78733533       9.02717132       3.85301396      -0.48829613       1.56638572       1.49226686 
+O       4.66360930       9.31288609       3.97124367       0.99105693       1.93177857       1.86302423 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.85647 pbc="T T T"
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+Zr       0.81484660       0.15701487       5.76262842      -0.79533710       4.26697805      -0.97064503 
+Zr       5.45375021       5.54149997       5.79631720       4.25279163      -1.44626348       0.44849354 
+Zr       0.77958263       5.21570648       5.56669740       0.76660113       1.25290254       0.05044441 
+Zr       6.23261482       0.25695943       0.33145736      -3.46839545      -0.33833108       0.88102409 
+Zr       0.93447008       0.53540121       0.21470823       0.38677539       0.42800710      -2.65672216 
+Zr       6.06406462       5.51845730       0.57430901      -1.70925018      -1.02294478      -0.22484011 
+Zr       0.89497931       5.20198092       0.28914362      -0.99000314       1.06578012      -0.04291946 
+Zr       5.80500753       2.89889700       8.23839828      -1.80464035      -1.82046767      -1.30903842 
+Zr       0.79279824       2.94798772       8.05975376      -1.39094886      -1.94054958       3.13411278 
+Zr       6.21624007       7.88122924       8.18014453      -1.71075757       3.04219436      -1.30184393 
+Zr       0.77237526       7.87661635       8.19626791       1.92627250      -1.06635203       0.06822348 
+Zr       5.80845002       3.09481142       3.01664958      -1.74786035      -2.82024464       0.00707085 
+Zr       1.03923662       2.93107358       2.72952338      -4.18048135      -0.76564358       3.03432652 
+Zr       6.18947166       7.88148240       3.13336887      -1.76024324       2.95792434      -0.38198502 
+Zr       1.01713261       8.10236393       2.82767037       1.74094772      -0.90564530       0.67556972 
+Zr       8.43088007       0.36392402       8.38873356       0.67428784      -0.38692213      -2.67758244 
+Zr       3.62293193       0.28641900       7.89607098       0.66401872      -0.95167006       3.11229377 
+Zr       8.18863526       5.38237541       8.17485160       4.20376805      -2.05781863      -0.57554811 
+Zr       3.37449712       5.32314189       8.05276266       0.18459091       2.19094179       0.23013974 
+Zr       8.92168737       0.31749685       2.95121411      -3.86301400       4.68665152      -1.08533970 
+Zr       3.15425229       0.62507994       2.89659051       3.42416635      -2.04964258       2.16556684 
+Zr       8.56668821       5.41392293       3.18999959       0.70806848      -3.20280815      -1.42504993 
+Zr       3.40744014       5.49348099       2.86016888      -0.14484294       0.48566625       1.47827395 
+Zr       8.27129424       2.79094351       5.55429389       1.48551070      -1.86066355      -0.65207736 
+Zr       3.03366473       2.73107139       5.65786450       2.34466623      -1.07992879      -0.47604494 
+Zr       8.54839335       7.81045966       5.46766945      -2.12521128       3.83590477       4.22539907 
+Zr       3.31530139       8.12315261       5.28960153       0.23942300       1.02294450       3.74992956 
+Zr       8.16473976       2.85093868       0.40577196       6.54114134       0.20875515      -0.85886529 
+Zr       3.51865126       2.64472714       0.28646303       1.88093751      -1.76266815      -1.57678096 
+Zr       8.64429212       8.11548590       0.90020952      -1.58640081      -6.00956572      -6.18734870 
+Zr       3.75257308       8.07158007       0.31427038      -2.35763800       0.39073306      -1.72303529 
+O       7.32866488       1.24468038       6.52534940      -0.53806081       1.47315816       0.88496295 
+O       2.15264816       1.76202670       7.11466354      -0.62782345       0.90019340      -1.43408012 
+O       7.33277847       6.53673481       6.70647363      -2.11077343      -0.13895523      -2.11865145 
+O       2.07021301       6.73070100       6.89746916       0.73299630       1.62420900      -2.83571440 
+O       7.76094601       1.14573999       1.23158624      -1.95202434      -0.38227179       0.58753714 
+O       2.27504131       1.71293049       1.53373188      -2.46648520       0.02773149       1.40187188 
+O       7.22357269       6.82879959       1.61259319      -0.05522822      -2.05519006      -0.92974472 
+O       1.88377573       6.85104036       1.44018761       1.69251130      -2.04850012      -0.88682908 
+O       7.08543329       1.60018513       9.15684352       0.72350402      -0.64056574       1.02563957 
+O       2.39972242       1.35142876       9.52407185      -1.40527034      -0.05244097      -0.90732853 
+O       6.71712860       6.16969374       9.05317066       1.37795632       0.15928154       2.52314535 
+O       2.05692804       6.15585728       9.16034117      -2.69128462       1.10457975       2.92381382 
+O       7.07006305       1.51579302       3.81811092       0.23182579       0.49049171      -0.72891972 
+O       1.97459934       1.39800218       4.30510192      -0.38726371       3.48797746      -0.79620077 
+O       7.12214765       6.39301146       4.04138243       0.08337988       0.93558485       1.95376907 
+O       2.22830891       6.79965812       4.12073310      -1.16292714       0.01033984      -1.16620317 
+O       9.67655218       1.07507413       7.05119667       1.43226121       1.54494765      -1.45397172 
+O       4.45789867       1.38362787       6.53603779       2.16362758       1.36433676       0.70054836 
+O       9.76632220       6.35710350       7.39939206      -0.12587192       0.09698445      -1.88896120 
+O       4.65038432       6.84039148       7.28682761       0.43868828      -2.89800524      -1.49486893 
+O       9.87243615       1.72881382       1.63533365       2.57648845      -3.27221808       1.32611818 
+O       4.60524227       1.56757922       1.65604305       2.80418643      -1.40153947       0.18426448 
+O       9.66513514       6.75209962       2.27630972       0.68726895       0.46474389      -0.48479760 
+O       5.08397044       6.45736834       2.20597370      -1.95607389      -0.62970404      -1.05757619 
+O       9.63425427       1.85466086       9.32317318       0.32999411      -0.37179065       2.29382360 
+O       4.87522897       1.30213294       9.38662916      -0.18898684       2.09034138       0.92524358 
+O       9.86718561       7.10519653       9.71126531      -0.68865496      -0.28418883       1.62953505 
+O       4.54199592       6.26946089       9.71380703      -0.98333775       1.09878363       2.75400599 
+O       9.61560571       1.36677741       4.49642835      -0.65180417       1.82264112       0.00658404 
+O       4.39738182       1.66625678       4.26443575       0.63744100       1.16682935      -1.34614643 
+O       9.65609358       6.55734419       4.70479195       1.64296517      -2.39199571      -2.10515208 
+O       4.67656228       6.82604233       4.67061599      -0.31103624       1.01344028      -1.96984817 
+O       7.12992707       4.04618929       7.00491959      -0.01030920      -1.11083254      -0.00274237 
+O       1.79461641       4.41210112       6.94127584       3.30410624      -2.84509808       1.99092199 
+O       7.79910158       8.74806434       7.37534817       1.17371810       1.37216721      -0.51399641 
+O       2.28250655       9.46922023       6.88147664       0.55125472      -2.27202785      -1.69135899 
+O       7.20245749       4.03565915       1.85303081      -0.64098675       1.62768411      -0.02412442 
+O       1.91693617       4.47130809       2.13655059       0.29629384       1.28022839      -2.83887602 
+O       7.50952288       9.16907318       2.08397335      -2.26346627       0.87616319       3.12217855 
+O       2.29496049       9.10185573       1.60182632       0.89335404       2.92004345       0.65354286 
+O       6.80431288       3.78169083       9.76757802      -2.32361778       3.73502097      -0.74839230 
+O       1.89157260       3.61585840      10.04768680      -2.31941302       1.66937829      -0.72377222 
+O       7.47572194       9.08366011       9.84756983       1.15966929      -0.30469672      -0.38550220 
+O       2.53627620       9.26743780       9.34502845       0.42315643      -4.12843350       1.98203434 
+O       7.17406007       3.87908440       4.28599258       0.68142583       1.58910207       1.94328604 
+O       2.12889840       4.03619172       4.47166013      -0.53089500       1.16426509      -0.06826561 
+O       7.25976376       9.27436619       4.57975488       3.13673260      -4.73019637      -1.26217373 
+O       2.18839070       9.44427302       4.20820137       0.11147996      -3.95326541      -0.90756721 
+O       9.86681768       3.85085069       6.69816530      -3.44432510      -0.86149659      -1.31133646 
+O       4.51636420       3.96948789       6.64644818      -0.20774648       1.16343428      -0.58375405 
+O       0.18851225       8.64449125       6.22773202      -2.89913427      -3.93307911       1.61904130 
+O       4.97960140       8.99645314       6.63899861      -0.02783228       0.52098617       1.33067445 
+O       9.70145968       3.87060581       1.57882600      -0.40094167       4.23777912      -0.49665529 
+O       4.42707003       3.99692919       1.46796999       1.80604710       2.90540221       0.73164061 
+O       9.92221903       9.29081168       1.38351527       4.69721380       3.19400016       2.65694497 
+O       5.11586310       8.82835364       1.44787000      -0.27608564       0.88377777       0.25613786 
+O       9.60003984       4.21925464       9.26826460      -0.69090480       1.99287421       0.23808416 
+O       3.94586685       3.60025198       8.96499671       2.47435860       0.90565307      -1.45780570 
+O       0.01346106       9.72691797       8.92790588       0.87435292      -2.26497864       1.33619576 
+O       5.19074616       9.23064286       9.42292734      -1.99272322      -2.91046319      -1.90326503 
+O       9.82554691       4.11748218       4.18898893      -0.92553073       0.27393258      -0.27048925 
+O       4.57857642       4.32096238       3.99788465       0.76872755       0.67071633       1.49629796 
+O       9.77641321       9.19883927       4.07023910       1.83761958      -3.54314072       0.25994235 
+O       4.83679841       9.32988894       4.24577398      -2.84414003      -2.61524989      -3.75332063 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290108.64141 pbc="T T T"
+Zr       5.72787377       0.45578862       5.45520734       1.99736227      -3.27453401      -0.77640817 
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+Zr       5.93980962       5.13301237       5.71806152      -3.52548344       4.07896178      -1.35957340 
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+O       9.70843308       6.36816886       9.29024287      -4.32852195       1.73241205       2.33606068 
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+O       9.81907092       8.97765862       1.68766487      -0.69642204       1.37307443      -1.06082637 
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+O       4.77478804       4.23069942       9.37745379      -0.64190733      -3.43785371      -1.38421463 
+O       9.93455978       9.09685060       9.65728491      -0.18763081      -0.20812136      -1.49053478 
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+O       9.48410430       8.88197513       4.34033504       0.18064973       0.53155103       1.19892525 
+O       4.41250442       9.11735224       4.20866603       0.19414421       0.50296652      -1.59231785 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.96305 pbc="T T T"
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+O       5.43547067       9.33484432       5.71724705      -1.60985414      -2.42974046      -0.43077287 
+O       0.20579871       8.70667120       5.82177134       0.28824776       0.82417147      -1.49507484 
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+O       8.00460174       1.21364509       3.11608835       0.08266906       0.79214438       0.37177503 
+O       2.91201845       1.17191335       3.23738594       2.36119950       1.03785659      -3.10131851 
+O       7.85363459       6.48383189       2.60055227      -0.58581299       0.13308803       2.85081559 
+O       2.71402456       6.42227727       3.09610789       1.72485612       0.17409038      -1.48034780 
+O       7.99697452       0.96734654       0.59781590       2.33630714       0.20722381      -1.34550028 
+O       2.96419543       1.14229897       0.66205240       2.62295985       0.56763801      -2.30714251 
+O       8.20965187       6.13143625       0.22104201      -2.57886931      -0.29417093       2.74403707 
+O       3.14398761       6.12661022       0.38729841      -1.70040024       1.26111671       4.12219097 
+O       7.96759668       0.84802832       5.55351505      -0.50260186       2.80246639       1.84424878 
+O       3.01455403       0.82170106       5.79464975      -0.49078350      -0.05776882       0.88381017 
+O       7.99869880       6.35968935       5.63616858       0.18858869      -2.39669421      -0.23974809 
+O       2.85060072       5.93168611       5.69421707       0.73999153      -0.56898890      -1.35610093 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290113.18015 pbc="T T T"
+Zr       5.35607008       9.40759314       5.78322393      -0.50098910       0.15995843       1.77669317 
+Zr       0.52793923       9.44147635       6.09700783      -2.49377607      -0.82503892       0.11968932 
+Zr       5.42814073       4.44803032       6.00529621      -1.75744160      -2.35204892      -0.08470290 
+Zr       0.39089818       4.38579935       6.08737017      -0.07285778       2.01496277       0.85262987 
+Zr       5.38740907       9.21622528       0.66559670       2.16945752      -1.68397547      -0.41539485 
+Zr       0.40664679       9.62059736       0.86922953      -0.15259330      -0.82297682      -0.87312597 
+Zr       5.45512317       4.23931906       0.50568277      -0.88811143       0.42706064       1.22521947 
+Zr       0.32445980       4.08893951       1.10263819       0.82514019       0.22169046      -2.96242947 
+Zr       5.26300399       1.74120924       8.70846228       3.19674062      -0.53725636      -1.78684339 
+Zr       0.17011643       1.88883958       8.69563039       1.80458259       0.16734558       1.22032115 
+Zr       5.34011835       6.65192807       8.54500709      -0.50466759      -1.23475313       1.58104016 
+Zr       0.06979749       6.93820233       8.92974807       3.66584032       0.32901838      -2.92660688 
+Zr       5.21890121       1.79892886       3.13744849       0.02448862      -0.47426769       5.40915726 
+Zr       0.28298162       1.70704103       3.60085707      -1.82281892      -0.41914307       1.97809350 
+Zr       5.19232307       6.77491906       3.16612640       0.53509125      -0.57173473       2.86557896 
+Zr       0.00930782       6.71645362       3.35473486       0.74362362       3.21872462       2.50158872 
+Zr       7.96580874       9.40097557       8.48245313      -0.11000084      -0.36818360       0.47442394 
+Zr       2.81075023       9.18580767       8.44097804      -0.99275230      -0.69642499       3.95293915 
+Zr       8.13023366       4.35614116       8.60438854      -2.99046975       1.25173317       0.89167978 
+Zr       2.72779807       4.44984487       8.78526125      -2.74062088       0.37578381       0.43677887 
+Zr       7.64584724       9.30329952       3.54764839       3.26281476      -0.85703768      -0.56258498 
+Zr       2.71499660       9.24585719       3.49822553      -0.34433157      -0.39928096       0.78243779 
+Zr       8.04071740       4.15551926       3.55105190      -3.64146768       1.67581483       1.45021969 
+Zr       2.84157567       4.13911740       3.51507900      -0.21316260       0.44950065       2.55634615 
+Zr       7.84503114       2.11485252       6.11997967      -1.62198886      -3.73861091       0.35304882 
+Zr       2.99766797       1.71956694       6.34484377       0.75979883       0.86916979      -1.65839707 
+Zr       7.85280103       7.00887570       6.16992562       1.03672664      -0.15042588      -1.18005108 
+Zr       2.76925465       6.71861806       5.96552707       0.65680167      -0.61381745       0.88088856 
+Zr       7.79247066       1.69772912       1.01525360       0.50468299      -0.63551591      -1.23042853 
+Zr       2.86974148       1.56821458       0.90960485      -1.98337062       0.77441072      -0.60925007 
+Zr       7.79132809       6.72207720       1.00489761       0.89368919       2.61114217      -2.55485120 
+Zr       2.64113039       6.75074728       1.09716608      -6.17518464      -4.00028976      -4.67679969 
+O       6.44640922       0.80976988       6.92174223       0.98249588      -0.31458279       0.93510507 
+O       1.60975926       0.62318943       7.48492862       0.86281269       0.28933395      -1.23159165 
+O       6.39844163       5.78660560       7.16322128       2.50942092       1.68344534      -1.04711065 
+O       1.59047643       5.70593803       7.31534515      -1.16071680       0.10849657      -0.93677240 
+O       6.45368612       0.48330911       1.87545363       0.18579720       1.23946106       0.01038865 
+O       1.19721800       0.95325363       2.06190640       3.88902918      -3.18964462      -3.20853419 
+O       6.42218991       5.71669511       1.77085330      -2.16503670      -1.85218597       2.16869696 
+O       1.18540199       5.69125778       2.12756793       1.65345058       0.32224365       0.38202583 
+O       6.82962531       0.39255938       9.68216937       0.15465897      -0.49985724       0.09660993 
+O       1.84608793       0.41187123       9.98638648      -0.76639787      -1.38088289       0.22834683 
+O       6.71703103       5.36973601       9.75429593      -2.77267902      -0.13858734       0.20788305 
+O       1.47567585       5.45172885      10.04788298      -1.31301026      -1.21466914      -0.17552840 
+O       6.66732356       0.61252652       4.41320763      -1.35154001      -0.21578849       1.15162800 
+O       1.50242397       0.36360318       4.47366988       1.19571830      -0.53301599       1.33062197 
+O       6.61289974       5.33383983       4.63555278       1.49306999      -1.06158783      -1.67239792 
+O       1.60506558       5.78739148       4.70662095      -1.30502351      -2.97916272      -1.46230553 
+O       9.39997313       0.40884882       7.80415129      -1.70515458      -0.15675662       0.10428895 
+O       4.05391283       0.18905044       7.65264356       2.24313373       3.75887887      -2.30887465 
+O       9.12900877       5.44693767       7.30087841      -0.67127158       1.40002420       1.97863741 
+O       3.83458795       5.43898242       7.50576774       3.05076765       0.36388076      -1.32545347 
+O       9.30533998       0.19597233       2.51615571      -3.01083380      -0.14791016       0.79941236 
+O       3.84116929       0.48743373       2.54570145      -0.49650216      -0.81533741      -2.48259547 
+O       9.23954243       5.23697270       2.41953710      -3.42057572      -0.33224238      -0.79176133 
+O       3.68547581       5.51975665       2.25647132       2.46532873       0.26642617       0.77099745 
+O       9.38519648       0.92901407       0.11982998      -0.22878952       0.14016076      -0.82788599 
+O       4.48993873       0.54906425      10.19816030      -2.79382135       1.84700449       1.00193085 
+O       9.06908122       5.84545466      10.08702201      -0.26004388      -1.59553207       0.92364461 
+O       3.87249535       5.89864837      10.03047508       2.93682835      -1.01436830      -0.66606286 
+O       9.64994976       0.74859146       5.43861139      -2.61243719       2.33735837      -0.71256192 
+O       3.95453853       0.67823427       4.85794447       1.00667188      -2.12183043       1.70643944 
+O       9.20761971       5.91996454       5.01182123       0.84279748      -1.49258496      -2.93051463 
+O       4.18496294       5.53378862       4.69584843      -1.10113878       1.26054732       0.76330946 
+O       6.33057420       3.45897344       7.87162823       2.92616174      -0.08918284      -1.38219566 
+O       1.31294230       3.33281041       7.63579452       1.01098435      -1.22070940      -0.33195555 
+O       6.73359879       8.46869641       7.12522068      -0.62250616      -0.56905534       0.46389498 
+O       1.38826254       8.23163118       7.63465823       0.07954815      -0.28507391      -1.81030968 
+O       6.40484966       3.21162015       2.38886276       2.09701644       1.15048012      -1.56419282 
+O       1.38975608       3.03300844       2.32794177       0.13696025       2.48890577       1.67584744 
+O       6.42190725       8.24088437       2.34013326      -3.85275707      -0.56732404      -1.49793830 
+O       1.01699717       8.25095360       2.23680572       1.85034031      -0.63388206       1.79684798 
+O       6.61337451       2.85496926      10.11728798       0.31471428      -0.67562940       1.70396820 
+O       1.79023480       2.87924406      10.12471311      -1.73035395       0.47024869       0.23383722 
+O       6.68354296       7.80167411      10.06641591       2.03960843       0.45030535       1.08896189 
+O       1.57368808       7.88825093      10.00448988       1.17956014       1.30091268       1.12296340 
+O       6.23295781       2.78867182       5.11150428       3.04793547       0.88111628      -0.57197694 
+O       1.41498046       3.01717896       4.97276704       1.43321289      -0.29709629      -0.36091475 
+O       6.40429227       7.56964287       4.79357377       0.85052499       3.12733965       0.58528046 
+O       1.62205196       8.10777248       5.01589522      -0.21581866       0.67619292      -0.73277397 
+O       9.06584161       3.11307216       7.37591950       1.38627486      -2.39794721      -1.31661614 
+O       4.45565203       2.71239839       7.20621330      -3.82725658      -0.07010798      -1.83225700 
+O       9.31773852       8.06707902       7.33834187      -2.50255056      -1.13947242      -0.33382664 
+O       3.76077070       8.14340185       6.94795747       2.18511773      -0.30499623      -0.96120873 
+O       8.97100844       2.80512514       2.38591799       0.20981790      -0.49081348      -2.54708857 
+O       3.88722297       3.10814904       2.06729494       2.05023403      -0.92996824      -0.87803045 
+O       8.57715542       7.81240489       2.39682765       3.82754396      -2.72956317      -0.68093009 
+O       3.63014383       8.13853153       1.74778662       5.28531779       5.10980613       2.28249239 
+O       9.12013964       3.19087204       9.85260459       1.12621731       0.49899637       1.51416701 
+O       4.13696989       3.23541579       9.60226063       0.81887813      -0.03206587       1.97611913 
+O       9.29709493       8.46443492       9.76071243      -1.50443545       1.35581635       1.68214455 
+O       4.80794716       8.29922735       9.16420813      -4.38577812       4.00149916       1.22528414 
+O       9.15373893       3.09823862       4.74439667      -0.56909468       1.68719459       0.68276068 
+O       4.05520179       3.09334345       4.83938096      -2.24577232       0.36334689      -1.88361806 
+O       9.01366392       8.60423269       4.92514057      -0.40841200      -0.84020334      -0.16880149 
+O       4.15175578       8.12546241       4.46377454      -1.40111568       1.58466234      -1.74725872 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290114.25163 pbc="T T T"
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+Zr       7.58950594       4.25238190       8.53920163       0.82654560       0.58192505      -1.47085923 
+Zr       2.66881202       9.37237035       8.43962729      -1.41359927       0.58429085       0.43417529 
+Zr       7.28638749       9.33456601       8.41063891       2.49663893       0.45006107      -1.14018868 
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+Zr       7.44719817       4.24271384       2.94731641       1.54491827      -4.63915604      -0.46242369 
+Zr       2.50945357       9.35540484       3.27827478      -3.14406775      -0.34595669       0.62275882 
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+Zr       2.32724184       1.72083847       0.70471031      -0.68719375       0.75228183      -1.89007973 
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+Zr       7.66659423       6.60622650       5.65304308       3.78333305       2.49453293       1.13887001 
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+Zr      10.05906659       4.16878345       6.27510968       0.58948478      -2.75423353      -5.18203119 
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+O       4.04937693       0.51255911       7.35815352      -1.61944538       0.99883316      -0.26644542 
+O       9.07126569       0.25513305       7.32252098      -0.56788807       0.14483382       2.18432556 
+O       5.96563046       5.15760299       9.33986308       1.28276787       0.65417555      -1.58917046 
+O       0.75461775       5.51622364       9.39560324       1.64680914      -0.80183230       0.29383643 
+O       6.12768564       0.21887610       9.79252317       0.45752022       1.14403855      -0.77548923 
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+O       6.84900171       5.72733096       4.00034164      -3.31319664       1.58004201      -0.05322178 
+O       1.58812857       6.19432545       3.77281193       2.00770515      -1.29172315       1.55253736 
+O       6.18078258       0.57426909       4.57265011      -2.50524570      -0.22871699      -0.97417524 
+O       0.92540210       1.00954344       4.84715240      -0.60297748       0.53200621      -1.27264809 
+O       6.86091639       5.02322457       1.19379674      -0.89468963      -1.03948041       0.86719583 
+O       1.78910579       5.18492215       1.30737060      -1.28340433      -0.62859397       1.31261835 
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+O       1.43653025       0.00194413       1.53734752      -1.15265267       0.87034311      -0.18612426 
+O       6.20720179       5.79530880       6.78540944       0.69189049       0.29460619       0.98468762 
+O       1.38273126       5.15273445       7.06005261       0.14811959       0.83001530      -0.60532848 
+O       6.49061485       0.53207823       6.99195561       0.47822694       0.35012808       1.02673998 
+O       1.38223007       9.98521843       6.90405802       1.32232063       0.88406539       0.59812291 
+O       3.90068552       8.14280683       9.47931829      -0.11874412      -1.09805629       1.85346728 
+O       9.04162006       8.14266469       9.61000053      -3.99966208       1.66959382       0.95991130 
+O       3.87280232       2.76815496       9.52531187       0.44591561       0.39722481       0.43075270 
+O       8.81695989       3.19746202       9.73936467       0.24482174      -1.45715436      -0.83300159 
+O       3.57992789       8.15600175       4.58318363       1.67102124      -2.81682091      -0.81356527 
+O       8.68760893       8.05237649       4.52497370      -0.62478475      -1.33825655      -1.27719333 
+O       3.62714157       2.90441487       4.57148041      -0.21189623       0.19451855      -0.46336350 
+O       8.62888174       3.41756126       4.61765151      -0.50508514      -3.98938587      -1.59692189 
+O       3.44931432       8.09582963       1.87826404       0.38662299       1.32018480       0.62642371 
+O       8.49007305       7.88770211       1.91833813       0.88544169       0.27870998      -0.80552074 
+O       3.66500329       3.10923083       1.48161592      -2.46004729       0.78987121       2.83915409 
+O       8.62903476       2.83936088       1.87796949      -0.77103500      -0.50788346      -0.62430485 
+O       3.36612170       8.25505223       7.00396512       0.13351525      -2.16487916      -1.63261939 
+O       8.39773811       7.99759380       6.92311267      -0.45770297       0.42487397       2.05709343 
+O       3.80305262       3.13518307       7.20113018       1.30099786       0.60546761      -1.91889337 
+O       8.90942778       2.68168353       6.97345905      -0.41106423       0.91418966       2.63860543 
+O       6.22082473       7.71121281      10.01943208      -1.18532289       2.42074311      -2.82051714 
+O       1.21474728       8.01710283       9.46049246       1.97254838       1.51350176       0.04188405 
+O       6.37556208       2.78851417       9.78986756       1.28051745       0.42894504      -2.74916725 
+O       1.36148777       3.20404837       9.98525988      -1.25027879      -0.22650249      -0.88291747 
+O       6.19588554       8.06572830       5.04646149       0.05061685      -2.24813563      -1.63937543 
+O       0.71072479       8.81143001       4.01331730       0.97277080      -0.58543318      -0.32465263 
+O       6.14138113       3.04744952       4.42406574      -0.35329867       1.51318280      -0.16265763 
+O       1.04641110       3.43349083       4.66822556       1.52252367       1.49823646       0.03211978 
+O       6.03469442       8.18278475       2.22968023      -1.07232150      -3.61282765       0.57275376 
+O       0.83988034       7.79918670       1.67217322      -0.04731524      -1.18352770      -0.80138035 
+O       5.90064817       2.69890080       1.83865775       2.20639921       1.14290956       0.14891216 
+O       1.07140148       2.69216747       2.30394887       0.72702667      -0.41631597      -0.78201479 
+O       5.62124500       8.41140434       7.57807808       3.08183600       0.54355644       0.72677176 
+O       0.77209062       7.56299823       6.45810533      -0.99478718      -0.51290475       0.92860985 
+O       6.34894289       3.20527824       6.97000938       0.01370594       0.08856075       1.35601313 
+O       1.25348727       2.67876760       7.14253114      -1.31165317       0.98986527       3.02910883 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.02654 pbc="T T T"
+Zr       2.06498397       3.70821685       8.53890721      -0.00727538       3.32984831       1.42438734 
+Zr       7.44189243       3.87766262       8.49140789      -0.91441391       2.00565795      -0.70359887 
+Zr       2.01116325       8.90694564       8.24314842       0.72897871      -1.83069636       6.31884630 
+Zr       7.20232749       8.86555524       8.83354757      -0.93548929       0.57188176      -1.62198233 
+Zr       2.92337368       3.66554610       3.61293367      -7.06603560      -3.56853449      -0.81748388 
+Zr       7.12809154       3.81662694       3.50219854      -0.94323877       2.97481977       1.44742022 
+Zr       2.06288878       8.85604601       3.60344622       2.45908690      -0.82948951      -3.13926962 
+Zr       7.13303425       8.74115584       2.82519313       1.44725722      -1.28307257       5.21659835 
+Zr       2.12776745       6.64676785       1.08075965       2.73906010      -1.95740214      -4.22341470 
+Zr       7.35341058       6.54523652       0.82801701      -1.41149049      -3.02541138      -3.07144493 
+Zr       2.36209397       1.28914423       0.90838348      -4.43372308       0.49867190       0.15357091 
+Zr       7.39753600       1.54113084       0.86007095       0.77613050      -0.87063320      -1.61174519 
+Zr       2.03413544       6.24243268       5.83829577      -0.12395707      -1.36143710       1.76783017 
+Zr       6.92048729       6.50329056       6.10096008       2.79976437      -0.76748610       2.37712151 
+Zr       2.10755638       1.11953343       6.02254482       1.03865628       0.91103673       0.51397465 
+Zr       7.53487979       1.14109605       6.10321422      -4.45029740      -0.83907898       1.43370606 
+Zr       4.56027120       3.72655217       0.60430173      -0.77946834       4.01326502       3.22489801 
+Zr       9.95730107       4.21147209       0.96461716       0.84606672      -2.32870499      -3.14235567 
+Zr       4.55526634       9.25058432       0.79013733      -1.94313536      -4.13643882      -1.65897839 
+Zr       9.73734602       9.12213928       0.92373220       3.74274035       0.84431220      -0.87029557 
+Zr       4.90070061       3.52503384       6.08409442       0.42247585       2.78219373       2.20260035 
+Zr       9.78137392       3.78524165       5.79670900       0.48041594       2.13839806       3.09268566 
+Zr       4.62750028       8.89910002       5.98382878       1.54599845       0.18436373       1.04246822 
+Zr       9.69091986       8.87973563       5.82187558      -0.32209136      -0.37599900       0.94225193 
+Zr       4.57989617       6.28430184       8.97987930      -1.66417349       1.97765013      -2.94356597 
+Zr       9.76682236       6.44337116       8.47642813       1.26269802      -1.36050988       1.27487973 
+Zr       4.61048533       1.22362109       8.57299629       2.82359030       2.34336423       1.77295957 
+Zr       9.92832837       1.38395332       8.59785677      -1.95158788      -1.47136561       3.14672469 
+Zr       4.70494046       6.18154773       3.43734305       0.98402516      -0.83438112      -0.14883209 
+Zr       9.48254096       6.17455416       3.53986378       2.05964743       1.68066473       0.47793085 
+Zr       5.02095381       1.08136401       3.22830276      -3.44193693      -0.85454263       1.60316517 
+Zr       9.91166486       1.64238404       3.39089847       2.02987170      -2.78024160      -3.19040539 
+O       3.24478156       4.89155351      10.03897631       1.30038720       1.15532719       0.39023470 
+O       8.62775105       5.29274404       9.99755371      -1.64392310       1.10376772       0.10566556 
+O       3.21247390       0.06789413       9.90998471       1.35610724       0.85402344       2.35964478 
+O       8.53651160       0.16998550      10.21113884      -1.75553894       1.95546430      -0.23489841 
+O       3.50773339       4.82600308       5.00302528       1.47156101       1.34524375       1.03861500 
+O       8.47358409       5.41851811       5.00530685       1.61440886      -0.82172698      -0.46995528 
+O       3.60726618      10.11940888       4.71418599      -0.78442430      -1.49219389       2.74862808 
+O       8.91987539       0.55309337       4.95881605       1.50464663      -1.91224707       0.09380398 
+O       3.26397339       4.92678337       2.42202272       0.63881611       3.50562591      -2.44163665 
+O       8.36103714       5.02858253       2.33631482       0.48148549      -0.45875575      -1.87757912 
+O       3.35964125       0.03743236       2.44739990       1.73457788      -1.46752513      -2.91441796 
+O       8.55356806       0.11742968       2.32970489      -1.13469526      -1.30531203       0.80500146 
+O       3.38242368       5.26831033       7.57899585      -1.44693582      -1.06777097      -0.03951867 
+O       8.58009719       5.03431691       7.29651864      -1.17739104      -0.13234438       1.67617140 
+O       3.43972045       0.10017666       7.64036805      -2.11976265      -1.42203895      -4.51720524 
+O       8.42945992       0.06889888       7.71244900       0.87796721       0.24859717      -1.00048743 
+O       5.88820169       5.43558271      10.05307062       0.57355040      -2.27574102      -0.56092233 
+O       0.80970766       5.12483977       9.73354290       0.38798581      -0.50704867      -0.34494547 
+O       5.75472639      10.11962781       9.76828833       0.48861474       1.71511196      -0.33606521 
+O       0.79584105       0.05169049       9.87110711       0.07968756       0.11818239      -0.85195500 
+O       6.20124910       5.24931867       4.69452183      -2.28327953      -1.42740722      -1.35081038 
+O       1.04464798       4.99124015       4.59127649      -0.81919245      -0.92433724       0.21128276 
+O       6.09899866       0.34347486       4.57756766       2.24488028      -2.24240520       1.20512402 
+O       1.12295229      10.04471491       4.63802709      -2.33414457       0.45008639       1.83007274 
+O       5.66914637       4.78289195       2.10186702       0.56107782      -0.41733185       1.41970027 
+O       0.82494253       5.46505937       2.05640752      -2.08573950       0.15346143       1.26502535 
+O       6.10366393      10.10066048       1.90449338      -1.00007947       0.09933743      -1.54715425 
+O       0.94468841       0.13376368       2.14433292      -0.43768106       1.59284620      -0.33597035 
+O       5.82931344       5.32912529       7.25783804      -0.17741937      -2.74035071       0.25007206 
+O       0.82397222       5.06203133       7.21669467       1.13105658       0.68974198      -0.64008913 
+O       6.01171929       9.88065488       7.24872624      -0.85804936       1.96556422      -1.66750912 
+O       0.87299296       0.00661766       7.14815869      -0.61449738       1.52148897      -0.83187558 
+O       3.15323042       7.77769412       9.97066718       3.76336736      -0.78892274      -0.01557684 
+O       8.52939938       8.00457840      10.14823088      -1.61718739      -3.18570414      -2.46772713 
+O       3.38012451       2.53910441       9.76131545      -0.35636259      -1.62775590      -0.78270122 
+O       8.60163002       2.79410917       9.55966195      -0.62567781      -1.59157661       0.96558040 
+O       3.12705518       7.51965001       4.69741067       1.22399405       0.28094170       0.41673755 
+O       8.38796984       8.11682901       4.53756943      -1.03891167      -0.26371511      -1.62098662 
+O       4.07132787       2.30156295       4.51706092      -0.52876143       1.46441194       1.61516776 
+O       8.76731169       2.95635855       4.34892532      -0.54759166       0.83024389      -0.72621378 
+O       3.89386626       7.42650596       2.22745772      -4.04247107       2.26526213      -1.58972969 
+O       8.62365655       7.43804770       2.03026228       1.39621182       2.20932325       2.27542270 
+O       3.66870150       2.40143955       1.96733886       0.64081937       1.26561117      -0.97835120 
+O       8.85486343       2.46196983       1.64569937       0.12315407       1.21289257       1.21017828 
+O       3.54600480       7.85841243       7.40979436       0.24482222      -0.50213208      -1.67567731 
+O       8.46393356       7.59438925       7.22450042       0.93659991       0.88960442      -0.02357418 
+O       3.45871560       2.47888512       7.15029106      -0.13859278       0.86888406      -1.03649149 
+O       8.35692800       2.65962106       7.06180145       2.61116716       0.11152000      -0.36363499 
+O       5.96442398       7.88880590       0.15533204       0.68908419       0.63785000      -2.93207515 
+O       0.93017601       7.64233811       9.98300276      -2.65082917      -0.13175908      -1.85158488 
+O       5.82748875       2.65203642      10.15078837       3.96162167      -2.40334108      -0.68562870 
+O       0.90181425       2.65862880      10.11607070       0.90037966      -0.47706557      -0.27822133 
+O       5.98650336       7.64272757       4.77798930      -2.83412083       2.26603367      -0.68564276 
+O       0.62245592       7.37834241       4.59861983       1.20016124       2.14872776       0.68653359 
+O       6.49174262       2.79479590       5.34243956       0.38490555      -0.09650783      -1.73248780 
+O       0.89167994       2.30154384       4.96436525       1.28941710       0.86693623       0.07410275 
+O       5.98997055       7.18722169       2.06363403       4.06088138       1.63042054       3.98976124 
+O       1.25396428       7.92917581       1.99305251      -2.03160564       1.87527258       2.50432352 
+O       6.25432617       2.43989675       2.56335827       1.16710296      -1.30733557      -2.25554614 
+O       1.21107138       2.87101395       2.43951615      -0.12823004      -0.03783733      -0.03241540 
+O       6.07155892       7.54532455       7.72096533      -0.60260714       0.64007148       1.07652604 
+O       0.91906196       7.80975687       7.00203246      -0.16241232      -2.49271642       0.12416307 
+O       5.96569031       2.68762056       7.62077717      -1.77114584      -1.46633882       1.08805614 
+O       0.80421989       2.44243971       7.36148300       0.91061099       1.26866467      -0.01898002 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290104.9414 pbc="T T T"
+Zr       3.49469572       5.66100614       7.98875390      -2.31633131       2.34713272      -0.43099305 
+Zr       8.48126330       5.47386754       7.91852370      -0.27648834       0.53088794       0.59731489 
+Zr       3.25076576       0.98731531       7.75656782      -1.25184342       1.77071397      -0.83959410 
+Zr       8.46941735       0.77297704       7.83438699      -0.70112772      -1.52542755      -2.00826258 
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+Zr       8.58504747       5.73326957       2.39953800      -1.65432990      -1.42936461       2.40499430 
+Zr       3.09761355       0.15575511       2.40777514      -3.06426489       3.61502543      -0.73183022 
+Zr       8.19580332       0.69923249       2.79591149      -0.49261358      -1.06138723       0.24054112 
+Zr       3.53486315       8.68066328       9.83146725      -3.82274675      -6.69384227      -3.73947481 
+Zr       8.37966624       8.30004295      10.19034019       2.49906014       0.70005161      -1.26079216 
+Zr       3.51585717       3.32145970       0.14809481      -0.50566191      -0.66845280      -1.47246389 
+Zr       8.43037076       3.01250836       0.30592546      -2.02143977       3.50536467      -4.39463754 
+Zr       3.28981304       8.28966089       5.33378777      -0.04650373       1.29316364      -5.01493404 
+Zr       8.58591831       8.18284657       5.25217816       1.40861485      -0.20477456      -2.96375085 
+Zr       3.41844969       3.19824009       4.81888025      -0.76352975       1.55992744       2.28167145 
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+Zr       5.71204530       0.73718193      10.29827440       1.91323168       1.65068156       0.54448562 
+Zr       0.77865152       0.67806119      10.27699598       1.64698242      -1.15436619      -2.02340717 
+Zr       5.92964323       5.98966401       5.16511717       0.09182132      -3.35855969      -0.69829777 
+Zr       1.10223040       6.00824792       5.17412575      -3.16499077      -4.94770806       0.04262838 
+Zr       5.44618795       0.55702522       5.23861159       3.45231935       2.56332828      -1.94263728 
+Zr       0.61954963       0.76160274       5.02265274      -0.73437789       1.09764246      -2.23091265 
+Zr       6.09970665       8.34961440       7.64755830       0.36185552      -0.76542770       1.30753658 
+Zr       0.79262159       8.23546776       7.53021279       1.77652657      -0.64908204       4.43640477 
+Zr       5.70472433       3.45361924       7.79924022       2.84946896       0.47780095      -1.75313176 
+Zr       0.80777268       3.31774802       7.35620152       2.15409603       0.94579449      -0.41483990 
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+Zr       0.67184390       8.28640246       2.24359714       1.17502977      -2.11711385       1.26219590 
+Zr       5.90057922       3.18702846       2.55237360      -1.81195591       3.48600571       1.19945529 
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+O       4.66891959       7.19951669       8.95721717       0.03478757       1.67688869      -0.74053213 
+O       9.57747199       7.07411403       8.77879829      -0.17997445      -0.60843221       2.19858707 
+O       4.36996013       2.41149988       8.68404114      -3.12332706      -1.88042808       2.04505103 
+O       9.05595633       1.74307159       9.32104795       1.80616235       0.36306164       0.01763506 
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+O       9.58468703       6.91518374       3.78790757       0.52839783       1.95803180       0.45343037 
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+O       9.55383916       2.13399942       3.87460410      -3.34779025      -0.35416568      -0.01717267 
+O       4.24376321       6.79115182       1.23618454      -0.05583606       3.87899414      -0.09112270 
+O       9.49021270       7.09304913       1.13216781      -1.19032036      -1.46432488      -1.31794264 
+O       5.01462547       2.18112067       1.16274775      -0.25108410      -1.21582524      -1.79073507 
+O      10.10043943       1.97297302       0.93622469      -1.35196158       1.83943885       3.55077746 
+O       4.69237411       6.97656229       6.35864582       2.42003550       3.07284117       0.55746256 
+O      10.10301815       6.70562140       6.59789513      -0.48455513       1.42437100      -1.33030753 
+O       4.63323676       2.30546267       6.24637422       0.01707469      -3.00090495      -1.05026805 
+O       9.99392817       1.67619842       6.57951185      -2.72490664       0.42172488       1.31415575 
+O       7.10421625       7.17393274       8.99429790      -1.10698510      -0.48371794      -2.76304262 
+O       1.98539070       6.81646081       9.20061710       1.10385284       2.47483445      -0.17851277 
+O       6.68263633       2.21408050       9.53215974       0.99724125       1.68729511      -1.39256267 
+O       1.55504943       1.95088637       8.87638262       0.41215780      -0.50444383      -3.24856147 
+O       6.86085324       6.64212725       3.30828854       1.07064072       0.93885301       0.91810446 
+O       2.26283062       6.86499223       3.97407088      -1.40872950       1.97530181       3.30480557 
+O       6.66668494       1.86623876       4.00675944       0.45009097      -1.15800102       0.77056334 
+O       1.35513495       1.26297893       3.33918891       2.80551127       0.61483163      -2.85529660 
+O       6.70647506       7.77561494       0.74414610      -1.34698695      -0.25440003       3.26527421 
+O       1.66370810       6.34685476       1.78889383      -3.28882982       1.37420289      -2.89425549 
+O       7.70553924       2.59582742       1.98818631       1.44682573      -1.42717218       1.86269991 
+O       2.52076087       1.53870593       0.60120177       1.23948035      -2.49051176       1.85294484 
+O       7.41121327       7.25226609       6.39220486      -3.10866236       0.19054180       1.29907961 
+O       2.59983722       7.25732843       6.64081967      -4.67794723      -1.09664252       2.26588646 
+O       7.05777298       2.47464683       6.60285992       1.96380925      -1.98723443       1.47088452 
+O       2.16870804       2.07990845       5.83644553      -0.88107562      -1.35454900       2.20925120 
+O       4.92782285      10.06056973       8.64308272      -1.45461831      -2.48293223      -0.99504607 
+O       9.91424598       9.36656154       9.17026986       0.12912744       0.66450648      -0.83971100 
+O       5.04325889       4.87990886       9.12839349      -1.31237868      -1.87640011      -0.06012233 
+O      10.04077640       4.32588263       8.68183899      -0.78596340       1.29436045       3.03939822 
+O       4.34102436       9.80520025       3.76409320       1.62713504      -1.40680691       0.99254739 
+O       9.04858708       9.69498960       4.28775123       1.49004025       1.41479641      -1.28028106 
+O       4.55582107       4.69480595       3.97879292       1.06414877      -1.30938897       1.30941744 
+O       9.69448130       4.48705385       3.96021152      -3.48552941       1.92350081      -1.82280717 
+O       4.20562453       9.55232976       0.82280375       5.03469774       3.53544565       5.86271249 
+O       9.44558245       9.53450135       1.49132252      -0.28301271       1.48747870      -0.25725849 
+O       4.28417981       4.60358101       1.48786370       2.48275628      -2.66535981      -0.98989261 
+O       9.61290013       4.55356794       1.11226898      -0.56112535      -1.07432252       0.69150374 
+O       4.15414398       9.86593723       6.31906152      -0.23040635      -1.09865763       1.38736680 
+O       9.52461413       9.16203467       6.63978959      -3.09946395       2.30265650       0.36127225 
+O       4.32565983       4.59227770       6.65581593       1.96880657      -1.12015559      -1.43751113 
+O       9.34538503       4.35254454       6.42710121      -0.17804387      -1.66988159      -0.94042247 
+O       7.36351686       9.80737553       9.19970794      -1.20045036      -1.39656983      -0.71282853 
+O       2.23062752       9.56738981       8.69822231      -0.27539013       1.24722508      -1.73961270 
+O       7.69999868       4.68152730       9.64649538       0.37872275       0.81848549      -3.03065784 
+O       2.17837952       4.49742066       8.84392273       1.05285375      -1.17446903       0.35320130 
+O       6.67694976       9.19011953       4.05987910       0.80216725      -0.43938528       0.48110740 
+O       2.02193970       9.05304976       3.47601148       0.06434338       1.08285880       0.71782179 
+O       7.00020490       4.50590644       4.16445931       0.61824451      -1.45022509       0.35408006 
+O       1.66481795       4.24723871       3.75296045       6.77950811       1.33605581       1.21157729 
+O       6.96612382       0.34799808       1.33627462       0.22266006      -1.50273650       0.99669366 
+O       2.06265054       8.88664821       0.89135320      -2.28067016       1.62521928       0.30672162 
+O       6.90894695       4.68517937       1.39589692      -0.25102832       1.76374063       1.28872689 
+O       1.90210072       4.00549740       0.89495418      -2.86812244       1.43742449       1.93473272 
+O       6.87823932      10.10056415       6.61946847      -0.80009189      -1.99728708      -0.10799642 
+O       1.61907441       9.62880923       5.92219492       3.78061042      -4.81185470       2.95063208 
+O       6.81721840       5.00195189       6.79175130      -0.68987113      -0.19140367       0.07629208 
+O       2.08405550       4.60316954       6.17843605      -1.37685142      -0.03817851       0.73769042 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.97785 pbc="T T T"
+Zr       3.09745209       5.25427985       8.17469454      -2.89726057      -1.74848199      -0.75172362 
+Zr       7.97461327       5.02547265       7.89837958       2.61564519       1.97046524       0.02102168 
+Zr       3.07315166      10.02746875       7.90938311      -0.00966232       0.87705979       1.10347285 
+Zr       7.68137950       0.02936877       8.08049979       6.88814652       4.61672124       1.83255714 
+Zr       2.99421430       5.01059273       2.93535837       2.27474819       1.05184688      -2.75499135 
+Zr       7.64327915       5.05290414       2.85462702       0.53340313      -0.41760596      -0.00727160 
+Zr       2.97843104       9.87941273       2.93669560       1.39883152       0.33708254      -3.47219561 
+Zr       7.75649339      10.10667718       2.92656166       0.97183874      -0.31453281       1.51077566 
+Zr       2.67279675       7.58381452       0.19059968       1.33965590      -0.42848819       1.85320733 
+Zr       8.07811149       7.53324542       0.42545632      -0.63933047       0.20731138      -1.92376434 
+Zr       2.62077087       2.71219344       0.27472362       0.95405429      -2.56747951      -1.73916339 
+Zr       7.76707303       2.23687645       0.57994224      -0.08179772       5.45632030      -3.61766316 
+Zr       2.78217753       7.28176885       5.37717587       2.63715030      -1.76300986       2.13224768 
+Zr       7.95580947       7.69223891       5.45805724       5.07598220       0.55205475       0.63750543 
+Zr       2.92966471       2.67319752       5.77174830      -1.14022916      -1.72576668      -3.18880482 
+Zr       7.85685237       2.59460069       5.53061853       3.08417392      -2.10605349      -0.65105943 
+Zr       5.18744723       4.93595220       0.28753554       6.44620971      -0.81070190       2.99468892 
+Zr       0.17424991       4.70428009       0.45464001      -1.01203226       5.55341169      -0.27187169 
+Zr       5.17585913      10.06957784       0.09881381       2.98548858      -2.00912092       3.03749234 
+Zr       0.31311172       0.25485228       0.00235631       0.42387081      -0.54780999      -0.91973552 
+Zr       5.49536480       5.01830897       5.73969075      -0.00542066       1.49556516      -6.41637654 
+Zr       0.33574776       5.01761494       5.24935065      -2.83180817       1.34399934       4.56643391 
+Zr       5.10443182      10.08981973       5.33766536       5.58436197      -2.07915886       3.85275822 
+Zr       0.69058989      10.06838256       5.21697004      -4.99121973      -1.86453791       3.13043297 
+Zr       5.65990342       7.42552548       7.97625224       0.77728768       1.70947937       0.98744995 
+Zr       0.57143344       7.82231883       7.99964968      -3.66348162      -0.29892145      -0.44584906 
+Zr       5.60071735       2.66581448       8.17272786      -0.65282303      -1.29155156      -0.57345452 
+Zr       0.29140415       2.73218784       8.04772192      -0.29007325      -1.81623493      -1.51703092 
+Zr       5.62412772       7.57075451       2.96091922      -2.76744080       0.68541239      -2.07866927 
+Zr       0.37645105       7.66939005       2.71941726      -2.75542262      -0.88992480      -1.47777307 
+Zr       5.34639321       2.36943189       2.78473308      -0.60446800       2.23476499       1.54264321 
+Zr       0.29408892       2.45152880       2.88703526      -0.97730404      -0.88833923       3.20377491 
+O       4.39802324       6.13843016       9.69258834      -4.17866414       5.35920705      -5.50973376 
+O       9.67050346       6.85898810       9.68744948      -0.75793271      -0.16800309      -0.33678908 
+O       3.97555744       1.19456111       9.86558884      -0.73226373       1.22734017      -2.04517052 
+O       9.27854809       1.94149765       9.68275555       0.95673843      -1.63353603       1.35875371 
+O       4.35568158       5.88014241       4.25431999       0.04599064       1.36974865      -0.26010754 
+O       9.56624016       6.42232746       4.40108856      -0.93665968       4.04152466      -2.58366942 
+O       4.02587605       0.98547239       4.32750091      -5.19443655       2.68429299      -1.71922259 
+O       9.32841859       1.25170800       4.52324928      -1.44889386       0.97219840      -0.16025698 
+O       4.16019667       6.46630789       1.79974975      -2.20691365      -1.17483444       0.73530413 
+O       9.25913098       6.39467616       1.68750988      -0.68211405      -0.34122914       1.31175012 
+O       4.22747616       1.11158957       1.88025192      -1.78810583      -0.31327920      -0.10595049 
+O       8.89745856       1.48900376       1.97655921       2.10546988      -1.68713056       1.21907809 
+O       4.37498538       6.24327866       6.70185880      -2.23222438       2.37395905       3.90672539 
+O       9.12914052       6.33682537       6.73122928      -0.66554627      -0.38231485       2.36527978 
+O       3.92321806       1.58361145       7.13266040       1.34841989      -1.96048132       0.42387990 
+O       8.95233975       1.42297224       7.21514676      -0.01032224       0.92327404       0.21324463 
+O       6.88184279       6.37375385       9.22664747       0.51459936      -0.81224820      -0.76704255 
+O       1.78217361       6.58679365       9.03852073       3.20976961       0.68555860       0.95303134 
+O       6.65986762       1.25135009       9.30866103      -1.62938024       0.82653689       0.77489649 
+O       1.75576255       1.61114371       9.07782002      -0.25847821      -0.68072803      -0.13342876 
+O       6.91770731       6.60906751       4.11174589       0.94896628      -1.62305424       0.61400644 
+O       1.83016568       5.86570862       4.18921398       0.00559377       0.63314929      -0.10453512 
+O       6.33692825       1.24477785       4.13016687       2.94945619       0.12584357      -1.06792281 
+O       1.37874099       0.83270862       3.69382517       1.96368482       0.14633201      -1.37681002 
+O       6.47235192       6.45739724       1.51969965       2.38213417      -2.28301831      -1.25488765 
+O       1.70255804       6.07016971       1.35136072       0.08810305       1.58021577      -0.24085889 
+O       6.54082426       1.17151870       1.43347669      -1.80402146      -2.74152583       1.40049479 
+O       1.70425412       0.94382744       1.27789609       0.26694601       4.57521642       0.56186355 
+O       6.78018493       6.39366859       6.50760833      -1.69034085      -1.46367912       1.20922342 
+O       1.31028291       6.25711019       6.67642678       3.06368254       0.22818889      -1.48019474 
+O       6.51707650       1.30311727       6.68865874      -1.54601385      -0.40053073       0.22528475 
+O       1.42731932       1.16086830       6.51199915       1.32616621       0.16964697       0.08815403 
+O       4.47255677       8.61360124       9.03811969      -2.07801726       1.51204220       1.41545249 
+O       9.72926374       9.36918677       8.88161542      -2.25553990       0.31378570      -0.91387487 
+O       4.18297777       3.81898107       9.25787361      -0.30630820      -1.18364947      -0.67693043 
+O       9.52967921       4.23732393       9.01655496      -2.77313217       1.27451864      -0.66399032 
+O       4.21034666       8.60308637       4.18022383      -2.16824367       0.69932373      -0.45918896 
+O       9.27611841       8.91149168       3.80998978      -0.62064770       0.27899832      -0.99376793 
+O       3.70094417       3.50387937       3.99461703       0.79073651      -1.42087905      -0.24363927 
+O       8.93221936       4.20804690       4.13016059       0.33121412      -2.91548375      -0.52009132 
+O       4.34614837       8.87977548       1.48184489      -1.24055100       0.07761991      -0.10986754 
+O       9.33218131       9.07335293       1.08096163      -0.39166672      -0.54028935       1.77123955 
+O       3.99140696       3.96926170       1.31466988      -2.34671080      -2.67988160       1.90435770 
+O       8.79506397       3.96176348       1.58831139       3.14397633      -1.74539675      -2.37335589 
+O       4.43143726       8.79778832       6.75911037       0.30194316       1.51804409      -0.53388563 
+O       9.41672629       8.92015438       6.43198846       1.54209571      -0.35761782      -1.48712817 
+O       4.15229302       3.97562277       6.63970129       1.52581680      -0.60131968       1.34077606 
+O       9.31382548       3.76662055       6.57112298      -0.95523449       0.44402947       0.08989479 
+O       7.00941254       8.91630035       9.66032871      -0.94877947       0.80731359       0.01714431 
+O       1.80260579       9.21373641       9.22783783       1.31288383      -0.92060189       1.86521118 
+O       6.76032853       3.83941772       9.36755479      -0.23605329      -0.13143401      -0.04467489 
+O       1.66429175       4.14369172       9.44454210       1.72973739      -1.10255262       1.74369305 
+O       6.63676651       8.92757590       4.49113968       0.87634008       0.68883424      -0.54630133 
+O       1.67076653       8.20273029       4.11193680       0.00001515       4.34504160      -0.09888003 
+O       6.61518925       3.86223710       4.20498575      -1.52324101      -0.03465459       0.17452910 
+O       1.09100207       3.35322658       4.60672450       1.81392682      -3.12460466      -2.59446405 
+O       6.84954331       8.83058378       1.79892956       0.54678767       0.04482260       1.50061833 
+O       1.76434135       8.93868704       1.43400685      -0.58532959      -3.90306509       0.68783750 
+O       6.46655203       3.62202954       1.59531734      -1.02779196       0.10124301       0.87362703 
+O       1.42480717       3.72587417       1.75278336       0.25061362      -1.12074743       0.40607374 
+O       7.08936300       8.79494291       7.18320180      -3.96253310      -6.34135548      -4.61151649 
+O       2.08581330       8.73404845       6.75508469      -2.09589852       0.14658982      -1.45432490 
+O       6.59695514       3.81761385       6.71694620       2.27690076      -0.84393995       3.16499328 
+O       1.96551469       3.74139554       6.98199998      -3.01179251       1.93485092       2.55697999 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.01699 pbc="T T T"
+Zr       0.28176352       0.78694456      10.09527801       0.81032039      -3.48274551      -3.48916001 
+Zr       5.49424173       0.51107298      10.24420274      -2.21000869      -0.06822416      -1.78172135 
+Zr      10.08801159       5.44339218      10.28045656      -0.60799960      -1.40419276       0.09341343 
+Zr       5.34763122       5.47044044       9.95617247       1.97958073      -2.23860689       2.95960802 
+Zr       0.47704485       0.35870936       4.94611363      -4.35356295       3.49477598       3.25591577 
+Zr       5.29295943       0.14608045       5.33997203       0.68977661       0.71269380      -3.16031705 
+Zr       0.44451605       5.70177601       5.02255539      -2.22726464       1.74661111      -1.90408232 
+Zr       5.11138913       5.23850107       5.23268312       5.22715467       0.30285093      -4.40374588 
+Zr       0.19731003       3.06282716       2.60502732       0.21661336       0.06361107       2.30406114 
+Zr       5.37903572       3.00646360       2.38133954       0.98861626      -2.15882344      -0.22882024 
+Zr       0.11032210       7.70075738       2.22093160      -0.05244871       1.87036016       3.18881578 
+Zr       5.33015507       8.44929341       2.25160446      -0.03266070      -4.39192009       1.16228183 
+Zr       0.10874470       3.58302986       7.52472728       1.00071056      -4.30083135      -2.87344794 
+Zr       5.35405333       2.80964047       7.72940611       1.31216824      -1.78353676      -0.30328171 
+Zr       0.49879618       8.01970415       7.62801842       0.20001193       2.19938172      -0.91308032 
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+Zr       2.93783744       5.43343094       2.16962691      -0.50053467       0.83090087       0.47614789 
+Zr       7.55489961       5.56928936       2.73515213       0.48143967       0.49318285       0.78020516 
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+Zr       7.94914602       0.27727157       7.54996060      -0.23303261       1.39960215      -3.10505334 
+Zr       2.92236027       5.39775796       7.71651155      -3.67665560      -2.21630926       3.43552075 
+Zr       7.90255914       5.62875138       7.42119484       1.00015642       0.92942326      -3.61551327 
+Zr       2.60114387       2.85923737      10.25264738       3.49345269       1.33106036       2.06908561 
+Zr       7.92289188       2.80389344       9.98204267      -0.17406613       1.94777883      -0.97947495 
+Zr       2.80185732       8.09155902       0.02059853      -0.50353554       1.78462401      -1.79377797 
+Zr       7.65804518       8.03169359      10.06533952       1.54883321      -2.22230603       0.87672842 
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+Zr       7.48057826       2.64785255       5.01077216       3.92737987       1.03472073      -2.24180916 
+Zr       3.07548641       7.93963015       4.66234742      -2.65283014      -0.67754116       0.09869245 
+Zr       7.85322847       8.21158858       4.97591158       1.08965382       0.04843517      -0.43890597 
+O       1.39423779       1.26417588       1.28412971      -2.14831496       3.01715126      -2.65665665 
+O       6.23911357       2.07855077       0.75175063       1.91135404       2.84525694      -0.49189136 
+O       1.27247429       6.79045644       0.54371192      -0.21087298       0.00779123       1.50563531 
+O       6.02618451       7.11633222       0.63818927       3.00487459       2.22242262      -0.79693600 
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+O       6.61200904       1.42757181       6.27102653      -0.70126980      -0.70816659      -0.05316050 
+O       1.49798764       7.22997322       5.84340173       1.18638591       0.98681889       0.47809613 
+O       6.79696784       6.33080133       5.74179891      -0.49053998      -0.14666863       0.83861278 
+O       1.68858714       1.87080795       3.65444289       0.13562043      -2.48590132      -0.73120086 
+O       7.01796592       1.89460462       3.02607655      -0.79730174       2.08917030       1.03563788 
+O       1.77918389       6.73332246       3.42528577      -1.59269047      -0.23432110      -1.38003592 
+O       6.76394790       7.36583970       3.30041864      -0.08176941       0.06204284      -1.12746199 
+O       1.87586773       1.65352813       8.94741537      -1.98621734      -0.42005582       0.33865172 
+O       6.51496851       1.34066804       8.74339537       3.78288593       2.83744359      -1.72079092 
+O       2.27294465       7.13040173       8.40292552      -3.16396564       0.37957828      -0.36683874 
+O       6.62154981       6.54484661       8.47326403      -2.64856907       1.47425156       0.81615227 
+O       3.91548075       2.05956607       1.28365236      -1.56076126      -0.17411538       0.42519147 
+O       8.73846971       1.38712969       0.60009704       1.18512043      -2.59512785       1.85694181 
+O       3.90730185       7.10418824       1.38285617      -1.60097146      -0.78383837       0.96830650 
+O       8.75183451       6.63858993       1.35088866       0.71953616      -3.79414490      -1.46045679 
+O       4.02185755       1.63703368       6.44382717       0.94793425      -3.05299559       0.42089553 
+O       9.27234771       1.90126416       6.31827030      -2.63117317       0.51314610      -0.93461613 
+O       4.06925016       6.18788142       6.51964321       1.02386804       5.13793845       0.52445684 
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+O       4.65993477       1.58333855       4.02541892      -1.29251902       1.60202099      -0.25521143 
+O       9.35191061       1.43015357       3.32069792       2.47924389       1.27456219       1.83640156 
+O       4.49982694       6.87515488       3.85672816      -0.95449349      -2.96612945       1.03171968 
+O       8.90021259       6.81625800       3.94532165       3.40409749      -3.30261856      -1.43339272 
+O       4.25685355       1.53300093       9.18099925      -2.29511802       3.70217094      -1.25399478 
+O       9.58304680       2.06166475       8.68541585      -2.24926735      -0.88656261       2.78719955 
+O       4.17033666       6.81746273       9.21752316      -0.15407269       0.98043449      -0.89268644 
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+O       1.46630861       4.08423039       1.45432855       1.28975826       0.78569049      -1.44933422 
+O       6.12083966       4.86869216       1.45461828       0.15731594      -1.46626394       0.39446776 
+O       1.71402760       9.10158282       1.78488622      -1.77805941      -3.44391203      -1.45520806 
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+O       1.37761251       4.89347475       6.53863382       3.47102709      -1.00767880       2.31755945 
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+O       1.53576056       9.58877556       6.76225996      -0.62439914      -0.16010307       0.08951163 
+O       6.56828676       8.84799601       6.54647321       0.16225772       0.86738254       1.04571976 
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+O       6.20682724       4.11351543       3.92590688       0.90242382       0.73348601      -1.01065987 
+O       1.81687024       9.50917314       4.22779884       4.39508937      -2.15745398      -2.21722929 
+O       6.89004503       9.81569373       4.03858160      -0.26435154      -0.64125027       0.85704753 
+O       1.29840506       4.23348436       9.14935910       0.31896882       1.39964509       0.10167217 
+O       6.56714712       4.00184296       9.16679135      -1.58410187       0.52597899      -1.69657276 
+O       1.19911271       9.23089367       9.40721513       1.08960529      -0.21182200       1.15443513 
+O       6.65686436       9.32876862       9.03541202      -1.65575883      -1.21634594      -0.13532928 
+O       3.57959679       4.75748243       0.37478008      -0.38957529      -0.31940248       0.90429843 
+O       9.32687532       3.92309408       0.94424446      -1.84125672      -0.19314506      -1.75082549 
+O       4.02648831       9.61336698       0.91544949      -1.88077931      -0.79399993      -0.03795125 
+O       8.87096749       8.83275945       1.22140644       0.16906909       3.21262201      -1.31972278 
+O       4.20306264       3.75200434       6.06446145       0.20987499       3.34514090       1.18431120 
+O       9.33141328       4.48051772       5.98356927      -3.24585286      -0.12405102       0.95507842 
+O       4.15453624       8.85490108       6.07923914      -0.38161650      -0.05973725       2.55291416 
+O       9.20116349       9.55477827       6.01780593      -1.86764128      -0.75729339       2.02818255 
+O       3.67539883       3.93807502       3.27097444       1.26050574       1.38269694       0.52999555 
+O       8.79080093       4.07810065       3.44045325       0.00653182       0.44680940       0.56624300 
+O       4.17985611       9.31402025       3.54706939      -0.57691042       0.84988285       0.06679006 
+O       9.57388651       9.04531421       3.89090555       0.00039878      -0.17991280      -3.66713578 
+O       4.04721489       3.88546912       8.71797801      -1.78351996       2.56019179      -0.57233961 
+O       8.88078629       4.55503258       8.84108573       0.74637909      -0.93657703      -0.97735344 
+O       4.03765993       9.51872812       8.64638624       1.69104035      -5.07394620       0.23435594 
+O       9.17126975       9.60292402       8.64944602       1.63854935      -1.67685117       2.78120654 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290113.30075 pbc="T T T"
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+Zr       8.06288758       5.81648112       7.76263030      -0.01533639      -1.01708029       0.87393737 
+Zr       3.10921404       0.12073011       7.68020702      -0.53547455       1.89718744      -3.01561344 
+Zr       8.19058478       0.14892187       7.80246693       1.61274114       1.06728215       1.23864664 
+Zr       3.42919352       5.61265231       2.50128679      -0.47098127      -0.53186117       0.73531375 
+Zr       7.96533889       5.74305311       2.85422541      -3.01414214      -1.35811543      -0.03938608 
+Zr       3.27642722       0.60958009       2.70633459      -0.21382205      -0.91327633      -0.15390150 
+Zr       8.39373073       0.58331958       2.62767116       1.06213821      -0.04403972       1.19954822 
+Zr       2.85942843       8.02568406       0.28039469       0.94878346       0.06379802      -1.21339448 
+Zr       8.46759561       8.00123139       0.34570240      -3.26641717      -1.63940214      -3.28248839 
+Zr       3.23023788       2.94138459      10.33309198      -1.48713155       0.06299785       0.06343356 
+Zr       8.15904316       3.01475389      10.01763099       2.82591217      -3.10232252       3.10529772 
+Zr       2.92728865       7.73297200       5.27272196      -0.20786371       3.49020867      -0.97137161 
+Zr       8.06279177       8.22123731       5.21317682       0.50723375      -1.88486149      -0.57058664 
+Zr       3.16977955       3.06707687       5.37576633      -1.10003636      -0.39574660       0.64923816 
+Zr       8.25905374       2.86065430       5.20224723      -0.36267809       1.49142304      -0.36103111 
+Zr       5.65288049       5.50208241      10.23114477      -2.95842144       2.12554694       2.56757712 
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+Zr       5.54012230       0.53014437       0.01053366       0.40416437      -1.58225921      -0.68947182 
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+Zr       5.63653905       5.58162012       5.37367961       0.95155718      -2.81717720      -1.22180906 
+Zr       0.59712024       5.20782138       5.39014922      -0.83207395       0.44155229      -1.10562255 
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+Zr       0.90219815       0.34287337       5.15714748      -1.07151594       0.88495254       0.15784196 
+Zr       5.62566075       8.09228244       7.95508338       2.13675958      -1.57333386      -1.38548576 
+Zr       0.60954770       7.94995927       7.85978141      -3.04953969       1.94360207      -0.51045956 
+Zr       5.55714335       2.77940037       7.82536741       0.08568522       1.60008618       1.11883513 
+Zr       0.63341952       2.95484604       7.91497456      -0.66981469      -0.95229985      -2.57343038 
+Zr       5.76200511       8.42050205       2.58097908      -1.43006000      -3.28495367      -0.11781190 
+Zr       0.44077498       7.92363765       2.74952827       0.40100629      -0.21466532       1.43576110 
+Zr       5.82369800       3.06340127       2.47974744      -0.38221132       0.04245972       4.22510714 
+Zr       0.74325698       3.04476288       2.74420817      -1.74681562       0.51471425       0.57309022 
+O       4.17048734       6.54065063       8.97924938       6.42004989       4.04273024       4.68637928 
+O       9.36907487       6.73895414       9.19082225       2.81046120      -0.73130186       0.91159607 
+O       4.28902474       1.62077403       9.13670209      -0.93661304       1.21838259       1.06495392 
+O       9.37443471       1.48433181       9.44386822      -0.03252873       0.15990428       0.46216393 
+O       3.89365236       7.31296470       3.66929040       0.69138378      -0.84238855      -1.10025891 
+O       8.93527889       7.01698356       3.82880727      -0.14650973       2.12340506       2.53706318 
+O       4.43859850       2.14124107       4.20888196       0.15116112      -0.73867573      -0.52790649 
+O       9.65510981       1.70123630       4.17298229      -2.99337239       1.17908514      -0.50379464 
+O       4.56562585       6.74235009       1.35433392      -1.38575506       0.40206330      -1.66196043 
+O       9.40317057       6.66134778       1.60743129       2.17305589      -1.99230940      -2.96577878 
+O       4.57909043       1.86817953       1.52072719      -0.87596096      -2.28646508      -1.76615253 
+O      10.12600221       1.30361779       1.85336109      -1.01567811       0.14663559      -0.95632031 
+O       4.09993661       6.57919414       6.41276305       1.63144502       0.18748854      -1.75347840 
+O       9.29732043       6.58511521       6.45654502      -0.02968836      -2.24724172       0.40110851 
+O       4.51630053       1.39871511       6.83805370       0.40158974       1.49114327      -1.87390283 
+O       9.46539122       1.44499803       6.95897439      -1.31961695      -1.69773193       0.40181226 
+O       7.11495090       7.02072647       9.16707965      -2.56491901      -2.64556431      -0.42019311 
+O       1.98715489       7.03017524       8.73400720      -0.17128167      -0.72868627       3.53306112 
+O       6.93713601       1.50832752       9.19625223      -0.83290013       1.29313327      -1.26685447 
+O       1.62036094       1.90283586       9.11021417       1.89751803      -1.92358498       1.40937365 
+O       6.41147179       6.89431160       3.98310856       0.79394608      -0.81690372       0.48243098 
+O       1.38130752       6.60368731       3.89731469       1.35029191       0.02766890       0.46298497 
+O       7.13496605       1.63097462       3.83165472      -0.77938934       0.78234129       0.63750943 
+O       1.71459290       1.65813509       3.78071307       3.90569363       0.21339402      -0.87161492 
+O       7.01512003       7.00625996       1.44901194       0.58631963       1.39657894      -1.25603937 
+O       1.66559268       6.65100390       1.21516370       1.62034733       0.90475068      -0.22183312 
+O       7.28278927       2.30020026       1.42179096       1.97801644      -1.79053911      -1.34515420 
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+O       6.86303846       2.00411404       6.48555909       1.45285324      -1.69079996      -0.89101355 
+O       1.92784621       1.58886034       6.54095004       0.88702071       0.87708622      -1.09174315 
+O       4.34420583       9.17174234       8.63205508      -1.78035393       1.44989159       3.79804933 
+O       9.69867339       9.17653466       9.30061322      -1.82346150      -0.29509731      -0.72581858 
+O       4.29920263       4.28713160       9.13147570       2.09480803      -1.84128422      -2.94502973 
+O       9.50374595       4.16129731       9.00109830      -0.58830875       1.44557375      -0.74700359 
+O       5.07343809       9.91419850       3.57023488      -2.99430152       1.78996784      -0.41870524 
+O       9.71224560       9.39633226       4.05386632       0.05960455      -0.66562883      -0.59202098 
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+O       4.36589716       4.20546594       0.99031742      -1.07510640       0.52399768       2.69497564 
+O       9.72175785       3.76877001       1.19598789      -1.06362414       1.07556661      -0.72597953 
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+O       4.49020832       4.08031987       6.58769860      -0.03857471      -0.16565159      -0.70690125 
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+O       6.79329912       4.19984938       9.36338855       0.61899594       0.11869074      -2.18321894 
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+O       6.98402753       4.24425527       4.00623864      -0.78294276      -0.40315583       2.01884353 
+O       2.01526066       4.20780739       4.24856710      -1.08679940      -0.73384003      -0.99232394 
+O       6.60396334       9.62751240       1.26439510       3.58669157       0.59476287       1.94748820 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.6846 pbc="T T T"
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+Zr       8.18581697       5.15279173       8.11815509       0.74805997       0.72678184      -1.62663150 
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+Zr       0.35951508       5.26488662       5.48289995       3.35934155       1.38172929       0.09666457 
+Zr       5.73988535      10.15060580       5.49940529      -2.69789546      -4.29302851      -2.33720207 
+Zr       0.35927878       0.16329809       5.42333268       1.04367789       1.61037025      -1.48958972 
+Zr       5.56167760       7.52120198       7.64789048      -1.50538269       1.02328280       1.04791416 
+Zr       0.40328524       8.01429434       7.97563651       0.49019072      -2.24979302      -3.75579547 
+Zr       5.35091221       2.65364940       7.91678694      -0.02789482       0.47271885      -0.01946360 
+Zr       0.35884373       2.72072803       8.02082328       2.75664639      -2.28211497      -3.48026917 
+Zr       5.33574050       7.72241665       2.85243047       0.84529321      -0.70785221      -0.71656048 
+Zr       0.34998192       8.14584374       2.73719860      -0.49899203      -3.29667780      -1.52718347 
+Zr       5.17552338       2.48781466       2.79834024       1.79815479       0.74486877       0.82843372 
+Zr       0.47099025       2.73813748       2.90358131       2.78854264       1.03269496       1.39696375 
+O       4.21161045       6.57857686       9.33858301       2.01287530      -1.26453033      -0.91760123 
+O       9.43299322       6.50919022       9.26008136       0.59155010      -1.40128482       0.54582325 
+O       4.39861160       1.38497045       9.35388332       0.12134409       1.42788517       1.11688786 
+O       9.44347582       0.93169363       9.26011480      -0.34654846       2.10219933       0.84444484 
+O       4.43802151       6.20548467       3.89399191       1.86872028       2.26833764       1.00206352 
+O       9.40398274       6.66799800       3.92428270       1.04518002      -0.71950132       0.90878081 
+O       4.38051589       1.36135341       4.33920149       0.88592664       0.38761653      -2.65014286 
+O       9.39554077       1.75931584       4.58558564       0.41729295       0.48743167      -1.21677107 
+O       4.26370129       6.68335609       1.53143823      -0.58030266      -1.50778544      -1.30435499 
+O       9.57989764       6.67432972       1.45367977      -1.19497735       1.08787698       0.68151532 
+O       3.79018979       1.56477915       1.69783132       2.49460561      -0.48715947       0.62599954 
+O       9.29071713       1.80500142       1.89158365      -2.71953334      -2.24437200      -1.62650725 
+O       3.97811074       6.20826401       6.57531729       1.99089248       1.56452588      -0.97183409 
+O       9.20308998       6.44393548       6.53514814      -0.29748186      -1.24878133       1.58214398 
+O       3.81048314       1.03014868       6.82206274       3.62511178       2.68443689      -1.06674427 
+O       9.34750762       1.16577448       6.88514546      -1.69613655       4.56360159       1.23852305 
+O       6.82970408       6.52990075       9.00723608      -0.32036958      -1.31365001      -0.23738604 
+O       1.78708124       6.83006636       9.15087419      -1.26340985      -1.12914963      -0.90469037 
+O       6.79087826       1.50198295       9.18954602       0.71171683       0.69018072       0.58661184 
+O       1.94451645       1.75105398       9.01841372      -0.97239554       0.00471805      -0.02369047 
+O       6.78789840       6.52060728       3.86128633       0.97571170      -4.22418131      -0.37153936 
+O       2.29766517       6.45584116       3.87056817      -3.28901386       1.55635908       1.72178372 
+O       6.85030500       1.02964532       4.10723988      -0.36446306       1.87795064      -0.45383939 
+O       1.75107959       1.35455637       3.85740437      -1.05094484       0.39358747      -0.90902510 
+O       6.89837689       6.22225884       1.29496335       0.08953361       0.27360726      -1.16269941 
+O       1.79030460       7.12467424       1.41297630      -0.50815549      -2.71427162       0.48071776 
+O       6.76425096       1.05832553       1.50219233      -1.45120363       5.13085291      -0.61386881 
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+O       6.72871926       6.75628935       6.39752214      -0.68990820      -3.07832027      -0.98260976 
+O       1.47155932       6.83238987       6.51907599       0.25547059      -0.90573522       0.28885874 
+O       6.45649828       1.28837556       6.59066971       2.06495981       3.39421381       1.86944325 
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+O       8.87458376       8.63721748       8.63670115      -2.23537368       1.32043502       2.45728969 
+O       4.29999735       3.88883199       9.09179208       1.45266669       0.12633041      -0.02033649 
+O       9.52196390       4.00084548       9.00821233      -1.29637430       0.05812042       1.57792205 
+O       4.18478696       8.96114036       4.21634499       0.30160561       0.27263008      -0.03987329 
+O       9.17646554       9.13068369       4.03294801       0.90152463       1.58305320      -0.87824755 
+O       4.21727255       3.92277770       3.89133019       2.85024520      -3.47374091      -0.74689245 
+O       9.68680900       4.28574582       3.94693741       1.74294592      -2.29558453      -0.89937907 
+O       4.23950393       9.09611915       1.85257636       0.65894063       1.92503424      -1.89485428 
+O       9.46171674       9.30198064       1.44665140      -1.86821564       0.74435704      -0.80056333 
+O       4.20950772       4.11380870       1.42228319       0.51123066      -2.90128208      -0.44395864 
+O       9.12214119       4.37038794       1.13861866      -0.08259380      -1.62401670       0.62244458 
+O       4.27386662       8.71770128       6.76066910       0.29598081       1.15000906       0.22541007 
+O       9.39330538       9.09718323       6.45472110      -0.39054498      -2.76787377       0.01499336 
+O       4.26408350       3.93358870       6.51073855       0.45048535      -2.73774310      -0.23077964 
+O       9.53772821       3.89567312       6.39721981      -3.88131371      -2.46602849       1.57879904 
+O       6.49067972       9.09794495       9.12172725      -0.09846954      -0.60967744       1.11839672 
+O       1.49398092       9.03104935       9.23866717      -0.05914500       2.27738131       1.64414611 
+O       7.11815840       4.06363354       9.58607402      -1.37935937       0.24130985       0.79042007 
+O       2.02391543       4.35390059       9.46197595      -0.67386308      -2.05674272       2.39529550 
+O       6.81417272       8.64726307       4.12061218      -2.25695031       4.92359709      -1.30257402 
+O       1.66135313       8.97258135       4.14922718      -0.30021587       0.53989837      -0.61570035 
+O       7.35449975       4.18905675       4.78375759      -1.23800028      -0.37897417      -2.37453261 
+O       1.95056398       3.75855677       4.31585510      -1.66701649       1.77432921      -0.20709914 
+O       6.69406394       8.91579359       1.30498687       1.13929706      -1.56874766       0.82274397 
+O       1.68492325       9.43851170       1.37527995       2.54144438      -1.50181404       3.48731893 
+O       6.77070323       3.73368538       1.83140598      -1.04950289      -1.12432936       1.18191803 
+O       1.57120401       4.20802061       1.85113287      -1.20675070      -0.21446100      -1.38974838 
+O       6.91518702       8.95741131       6.71128380      -0.63339483       1.21401013      -0.52482461 
+O       1.67916513       9.27140912       6.78954885       0.92661570      -0.64470807       0.14199959 
+O       6.71049852       4.12727750       7.15405221      -0.14167892      -2.29458917      -0.77572430 
+O       1.57868408       4.18548737       7.03066096       1.11476818       0.12094511      -0.06080498 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.29608 pbc="T T T"
+Zr       5.80395383       0.04084062       5.93244286      -3.70085975       2.80275770      -2.12172606 
+Zr       0.96846709       0.13298303       5.29820686      -2.00213683      -1.11250814       3.87681991 
+Zr       5.78379471       5.26792198       5.67289719       1.75300838      -3.09668024       0.34928434 
+Zr       0.68888094       5.19042417       5.95765326       3.08835021       0.40267173      -2.83686053 
+Zr       5.78540447       0.09741236       0.40815283      -0.93163977       0.73431244      -0.82818953 
+Zr       0.31610814       0.01057099       0.90772787       5.03880811      -0.51803274      -6.59128268 
+Zr       5.79957804       4.90011928       0.48743758      -0.45517626       1.43767009      -0.40216579 
+Zr       0.77857766       5.19591414       0.66834757       1.79249598      -0.88164715      -1.57770313 
+Zr       6.02525369       2.55376020       8.16021437       0.40338917      -1.31169027       0.04635635 
+Zr       0.86838202       2.45062144       8.01415958      -2.14091203       1.53767097       1.65357584 
+Zr       5.64149748       7.68150384       8.15553337       1.20056945       1.32292740      -1.07241787 
+Zr       0.71445669       7.50334818       8.26868372      -0.30486394       0.85328226       1.04326071 
+Zr       5.94248022       2.52314893       3.07295790      -2.52677706       2.24222791       1.82598339 
+Zr       0.52380393       2.69183114       2.96934558       3.16268270       1.67309149       1.49073692 
+Zr       5.64977868       7.79141030       3.22015393       0.96357395      -0.99758289      -0.82399134 
+Zr       0.35421038       7.63621243       3.02388083       4.34814692      -2.14108437       1.16776134 
+Zr       8.64961190       9.90448691       8.35128394      -3.45074807       3.82788508      -1.31723531 
+Zr       3.07418984       0.12029392       8.37356094       2.03393695      -1.53422804      -1.55122145 
+Zr       8.42190934       4.88673101       8.45615069      -0.98727415       2.33429883       0.37195325 
+Zr       3.49705093       4.83882511       8.29064662      -0.42381713       0.41122329       1.82610752 
+Zr       8.14024164      10.12038938       2.99201229      -3.08693550       2.11718803       2.53085700 
+Zr       3.28778327      10.13796342       3.13910333       2.03218756       0.28397473       0.21935601 
+Zr       8.45980562       5.11043509       3.15410368      -3.43427196      -0.12013533      -1.46949674 
+Zr       3.35504445       5.22339788       3.17180622      -0.86101001      -2.81612990      -1.95497957 
+Zr       8.69638531       2.56740361       5.69194863      -4.48639245       1.61693526       1.88922500 
+Zr       3.42983581       2.72750440       5.65193118      -1.56944702      -0.05647253      -0.96927245 
+Zr       8.28060691       7.95961428       5.53519994      -1.31697007      -2.36202292       1.63106953 
+Zr       3.25954972       7.46537467       5.87505469      -1.21912239       1.89118901      -0.14073466 
+Zr       8.53327915       2.41495015       0.53226887      -5.80926042       3.51214976      -2.89255403 
+Zr       3.03897540       2.38146891       0.37326909       4.57889854       3.06363699       3.09623333 
+Zr       7.91051898       7.64073956       0.44726454       1.83754953      -3.20258362      -0.47601891 
+Zr       3.24132514       7.55718748       0.57438011      -1.32589863       0.54982497       1.03319435 
+O       7.20304207       1.36263932       6.45888916       1.47654266       2.47523139       2.87860445 
+O       1.99144351       1.41625082       6.82235496       1.95681274      -3.24825653      -1.48151654 
+O       6.93518157       6.56984179       6.46050477       2.14439175       2.36226910      -0.47903755 
+O       2.31724342       6.22345289       7.19383131      -3.76161398      -0.28003519      -0.52210267 
+O       6.84417897       1.36978455       1.73750783       1.83859333      -1.38822683      -1.25280947 
+O       1.66527377       1.89509565       1.60099675      -1.59551197      -6.06907342      -1.16497987 
+O       6.86867380       6.36902225       1.57676666       0.46648847      -0.37612625      -0.57880956 
+O       1.98861300       6.41317167       1.92915444       0.07842517       2.36602492      -1.47232993 
+O       7.15222260       1.03881101       9.57830416      -0.75336862       2.27238741      -1.69846055 
+O       1.96128743       1.53610801       9.36188877      -0.85989987      -2.07195796      -1.26658995 
+O       6.61513354       6.35578104       9.07009231       3.01128249      -2.68835263       2.65326926 
+O       1.42438371       6.73685633       9.98556024       1.96951965       0.46904002      -0.72307352 
+O       6.90647897       1.18278808       4.19461941       0.88941282       0.45423196      -1.60571349 
+O       1.93207384       1.17448049       4.02369755      -0.79177829      -0.34089577      -0.60206070 
+O       7.58920331       6.76782022       3.88604410       0.18015053       0.65243386       0.67937407 
+O       1.98203843       6.18397675       4.26688578      -0.10133475       0.78687142       3.14342879 
+O       9.79408036       1.21898676       6.94688738      -0.61852139      -0.48738457       1.19220327 
+O       4.59563127       1.30630116       7.03450301      -0.24169374      -0.09224387       0.72954213 
+O       9.54502128       6.28198947       7.21995579       0.97722179      -0.84658046       0.17544325 
+O       4.55021039       6.35466444       7.22315294       0.18663735      -1.09029198      -1.23778388 
+O       9.42698228       1.20760199       1.87192698      -1.22594498       1.60228588       4.16181570 
+O       4.13121679       1.20997424       1.72818740       1.41494741      -0.39948959       0.93108537 
+O       9.69627120       6.21168650       1.88918265      -1.43113525       2.70963269       2.34216511 
+O       4.53501256       6.31846758       2.02812803       0.22683002       2.19816427       0.67403562 
+O       9.54989736       1.33181041       9.76445661       3.02171293      -3.30717488      -2.18877489 
+O       4.58893326       1.33962299       9.55614083      -0.86645450      -1.59968845       0.95242209 
+O       9.35766121       6.15527650       9.84965977      -2.28696179       0.30591660      -0.22407229 
+O       4.04661227       6.24942661       9.87214044       0.79112547      -1.53957550      -2.06845827 
+O       9.44656593       1.41577059       4.50060628       2.61708334      -1.79125154      -3.22291558 
+O       4.40514038       1.59654325       4.60154399       1.03146852      -2.06094531      -2.85143016 
+O       9.87110388       6.68523800       4.93725798      -1.33554522       1.28043438      -2.13069415 
+O       4.77278893       6.58158748       4.65825394      -1.65271782       0.26702141      -0.09023333 
+O       7.10636243       4.10201076       7.11821294       0.07902304      -1.34310553      -1.45534905 
+O       2.14993317       3.82228326       7.10245372      -0.35237302       0.79031211       2.34633347 
+O       6.77590984       9.10722699       7.11899849       3.52526968      -1.85078079       2.65762536 
+O       1.82749868       8.66360308       7.12785593       1.23272251       2.09672988      -0.02326186 
+O       6.87953325       3.82651206       1.71076096       2.52238807      -0.33904225       1.70984971 
+O       1.80848676       3.98398782       1.86249889       0.56608014       2.50913736       3.01260663 
+O       6.97415818       8.81818026       2.02679614      -1.27451326       0.33856150      -0.91404840 
+O       1.74333876       9.17291291       1.85570870       0.25532088      -0.96826322       2.22914324 
+O       7.17480641       3.57466990       9.48422458       1.57403501       0.49628839       2.27815887 
+O       2.37782144       4.05237259      10.03322350      -1.34234440       2.31132257      -3.60792600 
+O       7.18094151       9.03801299       9.82301236       0.36014954      -0.99588095      -1.15733273 
+O       2.08082722       9.19392926       9.67897482       0.62974023       0.08452497       0.52403575 
+O       7.14794131       4.09301305       4.35661986       0.70066150      -0.90088658       0.88110413 
+O       1.97950519       3.63445374       4.56519674      -0.14385086      -0.03699423      -0.12473796 
+O       6.74877345       9.06487169       4.54889046       4.51840217      -1.88745461      -0.70572203 
+O       1.87742557       8.62221840       4.67409192       0.47394452       1.32016237      -2.02942679 
+O       9.98384266       3.64592072       6.76505787      -3.28302290       1.17744181      -0.73640336 
+O       4.54298685       3.97093645       6.74199989       1.54668553      -0.18230850       0.44568730 
+O       9.63866992       8.86560428       6.92024345      -1.88056903      -0.42609695      -0.92333459 
+O       4.29219768       8.80910680       6.99304994      -0.14966762       1.49091697      -0.18416207 
+O       9.53427830       3.84304107       1.54778770      -0.78898295      -0.38427651       1.89666640 
+O       4.40066689       3.99558558       1.40743689      -1.46186413      -2.63160753       1.01847293 
+O       9.12833938       9.03002520       1.56416129       1.86168286      -2.50416848       1.65180139 
+O       4.53366566       8.82845278       1.96047572      -1.99583983       0.56261854      -1.52299363 
+O       9.61715593       3.69250730       9.26642475       2.43140087      -0.96645687       0.85922964 
+O       4.94404791       3.77997043       9.27245936      -2.44147553       1.08280414      -1.02086271 
+O       9.55616130       8.83854448       9.48787315       2.83514447      -1.64073012       0.91500401 
+O       4.96757827       8.77536260       9.63395336      -3.58920876       1.07672785       1.50533523 
+O       9.64304842       4.03304712       4.26561417       0.56537212       0.23704460       0.97680979 
+O       4.78879153       4.04296421       4.17041854      -1.88333532       0.46410616       0.27135080 
+O       9.71440248       9.21845773       4.07856001      -1.38383651      -0.71717212       0.28033497 
+O       4.55190934       9.23130903       4.48085267      -2.66338732      -1.25198834      -1.73145594 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.12902 pbc="T T T"
+Zr       1.38684469       2.24620144       9.33292433       0.45047040       2.43307743      -1.79534595 
+Zr       6.76986703       2.30984739       9.41988373      -0.78766177       1.54430026      -1.29854487 
+Zr       1.27873953       7.28851022       9.37685120       0.98182346       2.37230437      -1.12378668 
+Zr       6.30071647       7.29773611       9.40928831       4.33557213       1.87092282      -2.29615686 
+Zr       1.38785430       2.24555148       4.24109662       0.49451101       0.96073690       0.42773437 
+Zr       6.58405525       1.99297089       4.14974504      -2.44292135       2.64968837      -0.77909297 
+Zr       1.09712638       7.51036624       4.14150773       0.92549976      -0.57143800      -1.53526104 
+Zr       6.25888685       7.42896874       4.06919708       1.59714868      -1.03589496      -0.06120476 
+Zr       1.24218909       4.84989445       1.55995022       1.70292124      -2.68750695       0.55587741 
+Zr       6.24195221       4.94088112       1.58469242       4.50891695      -1.40879480       0.76278769 
+Zr       1.43841252       9.95172210       1.46621767      -0.27085069      -0.53391012      -2.28740724 
+Zr       6.32816318       9.88638739       1.46042290      -1.11620274      -3.36606879      -0.19399051 
+Zr       1.21736260       4.72245570       6.75137666      -0.47618870      -1.09725113      -2.28739177 
+Zr       6.16848224       4.94997066       6.73356931      -0.18314746      -1.27898158       0.77086339 
+Zr       1.24010108       9.83535674       6.93581851       0.54757423       1.45383666      -0.62588226 
+Zr       6.11103610      10.01844594       6.81699787       2.73305311      -1.78117776       2.36332897 
+Zr       4.00519183       2.16142725       1.70313164      -2.29490064       3.33790482       0.45692362 
+Zr       9.03783554       2.05207223       1.70373115      -0.92498133       3.90890949       0.93525905 
+Zr       3.83517742       7.14275375       1.72777836      -5.08466868      -0.38486385      -3.95919011 
+Zr       8.85632502       7.24477432       1.54075159       0.05377416       1.12499483      -0.12355286 
+Zr       4.09218597       2.29921091       6.89506786      -3.65906413       2.10381890      -2.37634258 
+Zr       8.58295903       2.33250314       6.71123673       1.04357721       1.29354310       0.05224101 
+Zr       3.40047431       7.30668672       6.46351556       1.19485400       0.87922109       1.72736014 
+Zr       8.61596402       7.55928364       6.69884678      -0.57815795      -2.86002626       1.90062692 
+Zr       4.05422999       4.96551928       9.34289230      -2.34338971      -2.34115942      -1.53305798 
+Zr       9.17691349       4.85449595       9.25232649      -2.46365528       0.15659003      -0.29797514 
+Zr       3.95119424      10.03817427       9.34025589      -0.33249432      -0.95660440      -0.26422183 
+Zr       9.02136628       9.86003348       9.52585990      -0.83812933      -1.82113969      -1.72022221 
+Zr       3.79596561       4.79995443       4.09615078      -2.53001899      -3.34246347       0.43580461 
+Zr       8.78770978       4.69093752       4.03182212       0.94390734      -0.10285942       1.48174366 
+Zr       3.89609450       9.80636784       4.02495216      -3.56923565      -0.03369561       2.43317623 
+Zr       8.95696097       9.89579437       4.45413245       0.92240155      -1.37793146      -1.87203852 
+O       2.95820068       4.01999975       0.64075659       1.48577494      -1.77883584      -1.01909792 
+O       8.38856271       3.28223753      10.34748040      -5.45429171      -1.85171424      -0.18219799 
+O       2.54448340       8.93657869      10.23003503      -1.04409630      -0.37937564       1.91952961 
+O       7.84141056       8.23907202       0.13844727      -2.33726113       1.84435805      -1.08857448 
+O       2.77757379       3.53447350       5.37032305      -2.00340265       0.53704497       0.95670277 
+O       7.68814070       3.35768792       5.19099232      -1.34081801       0.24551830      -0.16344676 
+O       2.25245324       8.84492921       5.29593044       1.72607414      -2.55518398      -0.67971058 
+O       7.57322931       8.54852905       5.19494910       0.42901651      -0.35285895       1.12642406 
+O       2.45905338       3.36976213       2.90768782       0.69147641       0.70298614      -1.07406238 
+O       7.61974151       3.44145453       2.75794783      -0.48948499       0.36719036      -0.55654538 
+O       2.30453674       8.45602080       2.53161730      -1.34631372       1.01128790       1.27801823 
+O       7.29123428       8.62116348       2.75535667      -0.45185142      -1.04270089      -0.11594791 
+O       2.70170114       3.49940873       8.08246514      -2.93326118      -1.52469816       1.70415202 
+O       7.31403755       3.53950866       7.82984577       2.46373339      -1.39736151       0.83800251 
+O       2.34858230       8.55844544       7.93869589      -0.52256032      -3.44409064      -0.92560848 
+O       7.35555113       8.85528285       7.91189150       1.06658952      -3.27969983       0.95879226 
+O       5.85089502       3.73901357       0.19248196      -2.25121250      -2.22262691      -1.43269803 
+O       0.22018278       3.42758316       0.10707461       5.62675739       1.74680229       1.30674241 
+O       5.22898897       8.55859641       0.09821456       0.08095352      -0.16877138      -1.00125831 
+O      10.04663706       8.63797970       0.46207686       3.90773320      -0.58384829       0.93953815 
+O       5.08071065       3.63619939       5.62503091       1.91225396      -1.59475075      -1.16953769 
+O       0.04147564       3.54250709       5.05473683       1.23262772       0.30652557       2.36839712 
+O       5.15358984       8.65805627       5.14395541      -1.24812565      -2.46919190       0.45293142 
+O      10.01393890       8.62078705       5.75505821       1.09142005      -0.18298609      -0.70014736 
+O       5.05207369       3.60596117       3.00936637       0.82273670      -1.94055405      -1.47819925 
+O       0.15414353       3.25718844       2.81750292      -1.90690508       1.15174201      -2.78119999 
+O       4.78678205       8.43189601       2.56157534       3.37503203       4.06680980       3.56099917 
+O       9.73367643       8.37139413       3.31840889       0.32503403      -0.72169643      -1.39468608 
+O       4.98728087       3.82097690       7.95657542      -0.63418835       0.26322702       2.71096119 
+O      10.14340326       2.98607061       7.81138975       1.12098932       2.32416106       0.87988803 
+O       4.65010688       9.04282612       7.66539975       0.48203918      -1.76232508       0.84118062 
+O       9.90884797       8.55690381       8.18091222       0.04400142      -0.89608829      -0.26187347 
+O       2.79633349       6.26092521       0.26106870      -3.69981237       1.37335573      -2.36223677 
+O       7.66638910       5.85710169       0.26891002       0.01630120      -0.87662182       0.03462555 
+O       2.53228104       1.36712508       0.25017609       0.42573856      -0.67407403       0.03630473 
+O       7.38466984       0.71106449       0.06299713       1.07250996       0.05256947      -0.16058998 
+O       2.13765997       6.21088105       5.30206849      -0.10999861      -0.64979372       2.10378645 
+O       7.16850114       5.94962330       5.49299892       2.89387427       3.42600686      -3.50933644 
+O       2.48389865       0.99766218       5.36828131       0.49528510      -0.18872671      -0.49939336 
+O       7.70834850       0.94193104       5.43681714      -3.02730711      -0.43319424      -0.94780492 
+O       2.46607567       6.18869996       3.02880026       1.21858843      -1.55742712      -2.16007204 
+O       7.72162214       6.13239089       2.73659309      -2.14931047      -0.99056411       2.37918924 
+O       2.76447325       0.87537534       2.57847720      -0.43684933      -0.50653833       2.07862191 
+O       7.46316536       0.99156845       2.53881738       2.47511236       2.13795612       3.08951207 
+O       2.63255669       5.95030619       7.68804290       2.36121780       0.90500226       1.74267509 
+O       7.88211351       5.92436204       8.14186626      -1.26606930       2.25494363      -0.50725840 
+O       2.99723394       0.67714359       7.74758148      -1.83979011       2.47859014       0.03487544 
+O       7.65491867       1.06485626       7.98318931       2.21782541      -0.04497197       0.20048553 
+O       5.23017553       6.14974709       0.05875905      -1.02956551      -1.04718633       2.90601212 
+O       0.11726121       6.12383988       0.07529382      -0.10317696      -1.08458050       1.92411805 
+O       5.02446707       1.00398512       0.47427617      -0.04615313       1.06040869      -1.19641736 
+O       9.89065029       0.86194800       0.59123031       2.40008130      -0.97873136      -2.70952321 
+O       4.90212317       5.95927565       5.13815674      -1.16006594       3.76810767       1.38862355 
+O       9.52170461       5.65779295       6.09031993       0.44231819       0.70861369      -2.85594781 
+O       5.13475084       0.75935038       5.44139702      -2.24347888       4.82460246      -2.69687531 
+O       9.91315052       1.00924236       5.70883241       2.54419698      -0.22726250       0.35854772 
+O       5.01664385       5.95638204       2.64327588       0.49267500       0.20529923       2.40476552 
+O      10.12948255       5.94687672       2.86688305       0.50759866      -0.48887646       0.15795789 
+O       5.04254895       0.69654168       3.03769343       3.31184810       3.14051954      -1.94576382 
+O       0.17004225       0.66393428       2.84862743      -1.26401537       0.91964179       2.67594058 
+O       5.17658274       6.36458535       7.82882778      -0.58625529       0.66791573       0.44470737 
+O       0.32010258       6.04732165       8.04952519       0.02021176      -0.78060461       2.27483712 
+O       5.33361019       1.39955844       8.10651879       0.92314080      -1.27219216       1.70086645 
+O       0.63118752       0.55539448       8.66065822      -1.31748246       0.35143692      -0.07576142 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.83503 pbc="T T T"
+Zr       3.90098960       6.65231944       7.02133961      -0.64764217      -4.46539983       2.17757991 
+Zr       9.02653040       6.79673533       7.56323955      -0.75863475      -4.82719851      -1.33934348 
+Zr       3.89897627       1.87219488       7.35429801       1.00486691      -3.53870498       1.39855705 
+Zr       8.76452012       1.31839605       7.40658325       4.29870370      -0.68970919       3.49096869 
+Zr       3.69229035       6.58903959       2.23869869       0.24526856       2.00744340       4.32862287 
+Zr       8.64759809       6.68853296       2.08543390       3.44952531       1.24143325      -0.28007189 
+Zr       3.63676446       1.39699786       2.26642098       0.38039522       2.16074254      -0.38329164 
+Zr       8.72609171       1.61192350       1.80800522       2.53212014      -2.15808129       2.87040318 
+Zr       3.80792813       9.32957064       9.88678817       0.95697202       2.35631264      -1.38122423 
+Zr       8.99158135       9.03589630       9.96747003      -1.82659717       4.46569037      -1.81787766 
+Zr       3.56354233       4.26030991      10.03635844       0.81807047      -2.23938186       1.16031239 
+Zr       8.82872012       4.20783542       9.90617478       0.82486259       0.32283110      -0.86926452 
+Zr       3.85799784       9.30085826       4.98397228       0.27226020       0.12873964      -4.94138693 
+Zr       8.88859710       8.96118710       4.62257573      -0.35407930       1.81112902      -0.24287956 
+Zr       3.81296206       3.92902457       4.58629446      -1.17956577       2.41946005      -1.36487438 
+Zr       8.82319441       3.79384724       4.79995166       1.47229195       1.76197860      -2.48371340 
+Zr       6.16243616       6.78072859       9.89236987      -0.39189892      -2.33369825       0.84876711 
+Zr       1.32981811       6.76495214       9.81118889       1.54646328      -1.64499816       0.23350750 
+Zr       6.41707010       1.86278926      10.02558906      -2.67890156      -2.12454990      -1.82176579 
+Zr       1.23989584       1.56300250      10.07001191      -0.52751530      -1.25182063      -1.14585402 
+Zr       6.42029317       6.69698031       4.68414276      -0.28542467      -2.29965827      -2.07433774 
+Zr       1.00966283       6.47156775       4.89211393       3.90283133      -5.82302904      -3.99081118 
+Zr       6.43933585       1.46640266       4.66672528      -0.33658005      -1.85656666      -3.25464447 
+Zr       0.91395213       1.28079264       4.77588756       2.63692052       2.46623141      -1.13478405 
+Zr       6.20449435       8.98613116       7.40301706       1.43440269       3.21341081      -1.07055153 
+Zr       1.47551670       9.14318611       7.13589090      -2.39596208       2.14716749       3.61621104 
+Zr       6.40957777       4.02855544       6.99090369       0.55295044      -1.75794236       4.09492645 
+Zr       1.13618732       3.99022556       7.37391357       0.54198394       1.51128035       0.01487183 
+Zr       6.25059932       9.20509646       2.03511004       0.07646583       3.20002957       1.52720109 
+Zr       1.43642910       9.09559778       2.13341679      -2.11102247      -0.25237404       1.53687711 
+Zr       6.22456982       4.19326428       1.91465869      -0.65095962       0.36081492       2.10511356 
+Zr       1.26782367       4.17026398       2.19012721      -1.81076291      -0.75891512       3.03715191 
+O       5.08123407       7.83517733       8.48746371      -1.16889005      -0.37294574      -0.34950798 
+O       0.02981579       7.69742992       8.73157517      -0.53215648       4.36643654      -0.43324347 
+O       5.22437952       2.94044251       8.51260906      -0.86001399      -1.63009028      -0.77454308 
+O       0.09615455       2.72603056       8.44454600      -0.54884361      -1.14775583      -1.97824408 
+O       5.15944311       8.20370164       3.20351579      -0.93937852      -2.77284052       2.01419713 
+O       0.15394568       7.57526200       3.47641091      -1.82480352       0.95603574      -1.26845004 
+O       4.82931346       3.03545491       2.94393646      -0.72938518       0.41052153       3.13459783 
+O       9.66194192       2.15890089       3.41276539       0.55935212       2.42873873       1.45710502 
+O       4.86720773       8.11164626       0.51745823       0.68130786      -0.31938159       1.15923624 
+O       9.78479614       8.20941629       1.00315162       2.14797661      -2.29298661       0.85857539 
+O       5.04047044       2.95163974       0.76664203       0.23032663       1.48315120      -3.52470338 
+O      10.03754449       2.87762005       0.58595763      -0.41540883       1.07299150       1.16058861 
+O       5.25215773       7.73721680       5.89507070       0.58037802       1.75969859      -0.83459744 
+O       0.33390497       7.78508403       5.99400031      -2.42512688       3.78487043       3.90220466 
+O       5.32328423       2.66871580       5.71738444      -2.73241642       1.25807817       0.41118330 
+O       0.14471938       2.88080035       5.75582452       0.26738611      -0.45080005       2.12824052 
+O       7.62461653       7.80524110       8.65634036      -0.14606338       1.03507320       1.94863434 
+O       2.44580123       8.40810382       8.80360231      -0.85759620      -2.60831660       0.80352371 
+O       8.04082048       2.89113516       8.59713459      -3.80942453      -1.03106082       1.57597766 
+O       1.93368899       3.23588347       9.25513546       4.42179705       2.73737003      -0.76920396 
+O       7.60062501       8.00081397       3.42131412       0.92417172       0.43573670       2.09124138 
+O       2.86886320       7.73979085       3.75545700      -1.57442281       1.46384498       0.41312892 
+O       7.36782236       3.27966808       3.28890384       0.68383167      -2.11114038       2.60497750 
+O       2.10279437       2.97199338       3.79957702       0.93306243      -1.89217280       0.80853063 
+O       7.29391748       7.82504647       1.16963098       0.31954613       0.41779765      -3.85367684 
+O       2.25259136       7.57833050       1.08349118      -0.54268879       0.44739188      -0.97310637 
+O       7.66099733       2.87399228       0.87576395      -2.95157162       4.19100444      -1.78192276 
+O       2.28260395       2.71986906       1.30953933       0.19243685      -1.89797851      -1.37113173 
+O       7.97477918       7.48279546       6.12344491      -1.85058234       1.74259480      -2.53686600 
+O       2.93395663       8.12589854       6.26910291      -1.00184634      -0.08496351       0.21517658 
+O       7.70117697       2.10947317       6.23779958      -1.88431847       5.17000532      -4.01250072 
+O       2.94931761       3.20644637       6.40968500      -1.22970967      -0.57089488       1.23443480 
+O       5.28191730       0.36027118       9.07424713      -1.29756825      -0.76567060      -0.24509486 
+O      10.13941911       0.15119226       8.71265161       0.13538137      -1.40809174       0.86894693 
+O       4.80009225       5.20888065       8.97450721       1.57758752       3.19104926      -1.12062863 
+O      10.10145438       5.49068003       8.90092809      -0.45862824      -2.42498868      -0.01967325 
+O       4.90877018       0.39885298       3.57456814       0.78004415       0.94983475       3.63031303 
+O       0.15464683       0.01133342       3.63835601      -1.52892440      -3.58193535      -1.18351591 
+O       4.72153528       5.51820873       3.71512004       3.01231851      -0.42876900       1.17183703 
+O       0.09447198       4.93743806       3.77259732      -2.82973243      -0.82290107       1.28399919 
+O       5.16074300       0.65431315       1.33131930       0.92707241      -1.21062330      -3.04246204 
+O      10.13746233       0.30920212       0.87564729       1.31273629       0.54678947       0.77569236 
+O       5.05286019       5.73346086       1.13274817       2.75925778      -0.92044426      -1.86692046 
+O       0.01218081       5.53579161       1.29487420       1.72455309      -0.60552874      -2.18326607 
+O       4.90724825       0.20159997       6.34439485      -0.46861731       0.62469212       1.19870525 
+O      10.02703526       0.17305566       6.17807638      -0.94144292      -0.64330709      -0.46923647 
+O       5.23211545       5.32196484       6.09398816      -2.89594033       1.24983831       0.10733235 
+O      10.02000564       5.25951865       6.28438668      -0.93322257       0.47264942       0.87374660 
+O       7.47026489       0.15736784       8.19843212       1.42541990       0.23607424       1.02087864 
+O       2.66257048       0.61661620       8.59111086       0.47760505       1.67718176       0.01394571 
+O       7.30785299       5.25024377       8.33414577       1.29012434       1.80063193       0.70633941 
+O       2.39118317       5.66612650       8.28889802      -0.82796238       0.37896423       3.88594416 
+O       7.65623751       0.31398408       3.27025965       0.41215319       0.65996571      -1.21640001 
+O       2.56702668       0.10355454       3.27917336      -0.08157755       1.06641688       1.92852264 
+O       7.52217215       5.61311508       3.05944457      -3.02555513      -2.49637366       2.19302607 
+O       2.36637732       5.47960655       3.61744729       0.12236299      -0.67219131      -1.31018392 
+O       7.69454947       0.46791994       0.59499450      -1.04052697      -2.38898142      -2.24493773 
+O       2.58639590       0.16418808       0.75528117      -0.80407695      -0.62795773       0.28203273 
+O       7.73869426       5.69679896       0.42974994      -0.55005572      -2.53969961      -0.72984084 
+O       2.87688190       4.94715614       1.45715794       0.16498626       0.52808005      -4.29402785 
+O       7.15870297      10.08707261       5.58962237       1.84021301      -3.61301041       1.05078042 
+O       2.32868179       0.37525663       6.10847306       1.51199270       1.40942421      -2.79979877 
+O       7.35253549       4.96516474       5.74896581       3.08635549       0.56485515      -3.18558408 
+O       2.50313983       5.58747323       6.10758044       0.21493316       0.26334610      -1.38472323 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.63036 pbc="T T T"
+Zr       0.23978517       0.58499832      10.31688579      -0.41869769      -1.38069847      -3.53747614 
+Zr       5.64210605       0.70188828      10.03922271      -3.20692554      -1.29454577      -2.18480981 
+Zr       0.30800290       5.52955261       9.95580556       2.13272669       0.75663289      -0.06049287 
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+O       9.58365893       4.47735968       3.39972159       0.55763616       0.37634420       0.20738073 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.59292 pbc="T T T"
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+O       3.21402302       1.67229458       2.50076422       0.94568445       2.59120709      -0.57801558 
+O       8.52467463       6.85562297       2.60124213       1.40510851       2.02170910       3.05166448 
+O       3.56897400       7.36789110       2.82007537      -1.39497988      -3.40942651       1.71261398 
+O       8.75475552       2.36046033       9.86074586       1.85652060      -1.42850328       0.42195635 
+O       3.69966473       2.26149642      10.10112940       0.68911540      -0.29636785       0.47520699 
+O       8.66133476       7.31160028       0.14534333       0.66043815      -0.68006169      -0.82842117 
+O       3.60651461       7.21866990       0.36943700       1.08897777      -0.28951847      -1.40332219 
+O       8.99049061       2.16683315       4.71269427       0.41005775      -0.29776138       1.45478451 
+O       3.64173868       1.86514612       5.04429652       1.00743375      -1.62321403       0.12108894 
+O       8.85910615       6.78491748       5.26091229      -1.78688791       2.24655289       0.27308754 
+O       3.82930722       6.44258078       5.62059172      -1.10552567       1.67528263       1.88038740 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.22707 pbc="T T T"
+Zr       4.23898885       7.60139620       7.15891130       0.74410626      -0.71786192      -0.36638168 
+Zr       9.38969643       7.44950999       7.09703628      -5.43703416      -2.85985859       3.37092776 
+Zr       4.29118829       2.35790044       6.92370184      -1.67292833       0.34610871       3.35659152 
+Zr       9.55953021       2.41267230       7.12850711       0.13633405      -0.01021817       0.51670591 
+Zr       4.16456914       7.30626132       1.99025360       1.32936889       1.71244316      -3.45140600 
+Zr       9.28958462       7.61021665       1.56882093       0.22473411      -0.56458097       3.81960309 
+Zr       4.37466575       2.57799067       1.46938760      -0.72214569       4.09958142       2.89974322 
+Zr       9.29820895       2.15563647       1.89282530       0.69028023       3.51431975      -1.43342841 
+Zr       4.30970978       0.07085744       9.68610257       1.90239287      -2.61160641      -1.78444900 
+Zr       9.39488587      10.11540407       9.53001871       1.27847659      -3.43584681      -0.68847663 
+Zr       4.08363827       4.88359784       9.46291366       0.03182057      -0.00033532      -2.74817229 
+Zr       9.32639278       4.98612525       9.62941831       2.52522913      -1.11478391       0.14196999 
+Zr       4.15095604      10.01560106       4.23524266       0.20652800      -0.64140531       0.77269655 
+Zr       9.13453990       9.96557037       4.46944392       0.17064895      -3.26956522      -3.71760061 
+Zr       4.40957609       4.95926951       4.33817937      -0.77020605      -0.07571754       3.38580075 
+Zr       9.16516226       4.87330822       4.32623810      -1.64874266       1.05420646      -2.78851690 
+Zr       6.89456806       7.24409759       9.46997776      -2.44122484       5.08633737       0.10355705 
+Zr       1.92636323       7.76650780       9.71580396       3.30043850      -2.12870015       0.11741559 
+Zr       7.04833645       2.36217902       9.34549653      -2.03985534       1.91259045      -0.04187722 
+Zr       1.84267079       2.32901853       9.52445134       1.00112090       0.37826359      -0.29648485 
+Zr       6.48059320       7.56600913       4.32650780       0.54059038      -1.63144194      -1.42054613 
+Zr       1.63085593       7.50174068       4.20581277      -3.05065961      -1.12163297       1.01526919 
+Zr       6.52793340       2.34171636       4.21442558       3.04334513       2.52650359       0.81013217 
+Zr       1.75642134       2.15947346       4.42747435      -0.10881391       1.64631813      -1.79814649 
+Zr       6.69458174       0.06157514       6.89101935       1.02677793      -5.24560054       0.85377202 
+Zr       1.56838113       9.66668445       6.82460341       1.42037459       1.10607225       1.46981367 
+Zr       7.14403974       5.05239609       6.91394101      -3.37205186      -1.46626268       0.44470533 
+Zr       1.46354818       4.92082315       6.63387936       3.35077265       4.85410568       2.90025105 
+Zr       6.61086608      10.13916166       1.59868409       2.37670820      -2.64515441       1.05350759 
+Zr       1.92117832       0.01907353       1.77706385      -2.51311628      -1.79555339       0.15314501 
+Zr       6.84416376       5.16435255       1.68300141       0.40678533      -0.93797113      -0.27589323 
+Zr       1.64287634       4.97332573       1.93151779       0.21591017      -0.93759524      -0.26199626 
+O       5.45860943       8.71167549       8.21654564      -0.30277676      -1.47829259       0.60445162 
+O       0.50001280       8.30792742       8.41422861      -0.03333337       2.59444998      -2.62893639 
+O       5.46111305       3.45150642       8.03541515       1.94676865       0.24596232      -0.74790485 
+O       0.36594942       3.37745233       8.91932152      -0.51303493      -0.14388103      -2.28031515 
+O       5.36978189       8.89088891       3.17759085      -0.38199596      -2.90973799      -2.14539084 
+O       0.20775811       8.58428089       3.16467885       0.49333177      -0.13638992       0.03695417 
+O       5.73798841       3.65477716       2.76627671      -1.50692376      -1.75741243      -0.81407595 
+O       0.62778813       3.72383551       3.54806334       0.77985674      -2.60381227       0.97892799 
+O       5.82645283       8.86689611       0.40045184       0.38862125       3.78489183       0.02140177 
+O       0.99409305       9.17441223       0.26689230      -1.57167654       1.41135164       0.96883824 
+O       5.52989908       3.87648446       0.01759611       0.13219593       0.11926423       3.00352423 
+O       0.19739181       4.08694946       0.97285085      -1.04088802      -0.76541030      -1.26590399 
+O       5.29497137       9.32569741       5.78507284      -0.60866940      -0.91844685      -0.86288616 
+O       0.07660140       8.47978928       5.86737490       4.10019497       6.35098719      -4.40538347 
+O       6.34003209       4.27893219       5.26282026      -2.71599014      -2.11867802      -1.81494669 
+O       1.12888978       3.19629907       6.03264567      -0.30348728       0.43917083       1.64802178 
+O       8.09995960       8.75418613       8.20708096       0.54881798       0.70684854      -1.32710075 
+O       2.94178107       9.33715456       8.41247821      -1.85887824      -3.97784335      -1.59303501 
+O       8.39037117       3.81583253       8.13527719      -2.48501143      -1.04719575      -1.83014892 
+O       2.80752910       3.65990096       8.21887607       0.17699393       1.27046954      -1.04977732 
+O       7.93923891       8.93812365       2.95230441      -0.35332894       0.18543851      -0.87423831 
+O       2.75939521       8.96404764       3.15607367       1.68212505      -0.11782620       0.16628776 
+O       8.19701306       3.85533374       2.98009929      -0.86338326      -1.75710467      -2.23318206 
+O       3.06615164       4.11036804       3.15742125      -0.53558188      -2.12721142      -1.53159763 
+O       8.32528913       8.55506281       0.20396780       0.19534509       2.14611676      -0.58443838 
+O       3.49134403       8.69682833       0.62627016      -1.58074574       0.54507326      -0.49886706 
+O       7.98973660       3.57874070       0.20331944       0.16398199       0.09483409       1.89052227 
+O       2.84952025       3.73336535       0.52204438       0.83324404      -2.62255260      -0.90048495 
+O       7.61817918       8.41073063       5.40799828       4.42651365       4.83022977       3.44906424 
+O       2.84299071       8.38829480       5.58733478      -0.94379638       1.69704719       1.45679607 
+O       8.48418669       3.46204657       5.53845736       1.52739652      -0.93023179       2.35212089 
+O       4.01494440       3.23712337       5.24254503      -1.71691554      -0.79491806      -0.42099119 
+O       5.92185606       0.85128317       8.48469602      -1.10631003       1.63962642       0.78482562 
+O       0.75244644       0.98649069       8.14102626      -0.55365794      -0.93810344      -1.31550575 
+O       5.71140675       6.09855014       8.27857827      -1.99083980      -0.67009809       0.33558529 
+O       0.17048874       5.84451261       7.90782999       2.01375622      -1.88092066      -0.88058382 
+O       5.51645805       1.06375084       3.01579990      -1.76204712       1.22112086       0.31960180 
+O       0.47736187       0.86870199       2.93562593      -0.73169144       1.83675748       0.96961706 
+O       5.42295019       5.88601805       3.04448248       0.66849475       2.54344411      -0.37021271 
+O       0.13777334       6.05110245       2.65156002       0.93017034       0.54017763       1.17883187 
+O       5.60394846       1.60103583       0.39151558       1.57141310      -2.74036973      -0.23152059 
+O       0.44499755       1.38494962       0.35561966      -0.77083027      -0.11132287       1.20687664 
+O       5.63472537       6.66305992       0.75073325       0.78637198      -2.87675603      -0.30140663 
+O       0.44303900       6.83525204       0.10881029      -0.69116990      -3.00978451       0.56641999 
+O       5.76040571       1.54866804       5.98505263       0.49655137       1.02969803      -2.07101287 
+O       0.34177426       1.21967087       5.51397018      -0.35495157      -3.30197101       0.42850598 
+O       5.35756657       6.65483420       5.84644181      -0.69410241      -0.19327880      -1.70469515 
+O       0.11913366       6.14477627       5.29470227       2.96348186       0.28610282       2.05677645 
+O       8.28016586       1.07166396       8.25452342       1.07520364       2.35775886      -2.79790521 
+O       3.29445628       1.23954418       8.38853422       0.18873213       2.56833567       0.77566529 
+O       8.09165716       6.26756574       8.26085131       1.18471905      -1.00440901      -0.81950937 
+O       2.94160276       6.28005338       8.33241980       0.17246936       1.81388001      -0.94925943 
+O       7.97452862       1.16100121       2.96350024       0.35384264       1.89268930       0.09321941 
+O       2.95805065       1.21773076       3.23761471       0.97076188       0.99083862      -1.77771882 
+O       7.90017043       6.48798734       2.70058777      -0.80616410      -0.17992284       1.09091811 
+O       2.75854240       6.43432428       3.07575457       0.69652285      -0.16921604      -0.28769527 
+O       8.08038262       0.92186814       0.28695703      -1.65771873       1.64098687       2.92583865 
+O       3.03699044       1.12862545       0.71112497       1.08143070       0.87443225      -1.77136285 
+O       8.16238000       6.21421218       0.21873498      -0.68791796      -1.52823204       2.80590059 
+O       3.22594405       6.03437038       0.36313205      -1.77663173       2.84568937       2.82921668 
+O       7.86165302       0.80157275       5.35409854      -0.49213192       1.77860972       1.62217495 
+O       3.15797786       0.82319455       5.66688873      -3.40862511       0.87262450       2.40928611 
+O       7.72069480       6.25694394       5.53073273       3.51767615      -1.52750941       0.06909663 
+O       2.89998446       5.96659574       5.62338970      -1.41174271      -1.84122644      -0.06950639 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290114.61942 pbc="T T T"
+Zr       6.52804236       1.40123615       5.05920758      -1.91588599      -0.91870181      -0.40525441 
+Zr       1.25034239       1.45427142       5.30475650       3.57464472      -2.68161994      -2.53101163 
+Zr       6.28490046       6.40332390       5.07852577       0.93256751      -2.61788103       0.88039748 
+Zr       1.30863273       6.13565042       4.97204208      -0.67576970       1.73007102       2.87707669 
+Zr       6.38103184       1.24321602      10.18939861       0.72710802       0.00001155       0.87337742 
+Zr       1.51676701       0.88113419       0.28030691      -2.00611736       2.02689535      -4.99015035 
+Zr       6.51948869       6.41700187      10.15895829       0.48018524      -2.71747292      -2.37076139 
+Zr       1.62709873       6.22748878       0.14472019      -1.81387876      -1.48650815      -0.52205979 
+Zr       6.27858672       3.68214368       7.65552904       1.32009620      -0.13927873       1.08368358 
+Zr       1.37500835       3.53895760       8.08425569       0.32747664      -1.47023341      -0.06243214 
+Zr       6.48698636       8.87761884       7.56900364      -1.73110171      -0.41775632       1.56042250 
+Zr       1.30340382       8.82778221       7.47145534      -1.26003873       0.39163337       0.84782344 
+Zr       6.48044245       3.73932083       2.52342326      -1.99426378      -1.86161977       0.64681073 
+Zr       1.60854610       3.71419622       2.72368861      -2.85624238       0.06337164      -3.09600567 
+Zr       6.57174147       8.98298130       2.26543479       0.47234236       1.04441141       1.57054724 
+Zr       1.58771975       8.80372948       2.65780161      -1.62679172      -0.29975293      -1.92660240 
+Zr       8.85290995       1.23366289       7.81806911       1.37416755      -0.59692079       1.16274911 
+Zr       4.02851336       0.88615624       7.58163530      -2.44337868       3.76790898       1.92308602 
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+Zr       3.94399891       1.16483626       2.47215541       3.08661266       0.33696240       1.35013784 
+Zr       9.06872141       6.60713238       2.48332680      -1.15714837      -2.84320511      -0.37597816 
+Zr       4.11837786       6.38107215       2.71469416       0.22260244      -2.23223251      -2.25798505 
+Zr       9.18802923       3.65311523       5.39469651      -3.31284149       1.56406408       0.29011029 
+Zr       3.81265905       3.71923746       5.19634717       1.64137386      -0.12547735       2.30729993 
+Zr       8.66318838       8.75947796       5.21461030       1.59920792      -0.19038472      -1.42148171 
+Zr       3.91064050       8.81855972       5.03376911      -0.51431269      -0.37963288       1.15949061 
+Zr       9.06997165       3.85786336       0.20905309       0.28394802      -2.02923451      -2.47421213 
+Zr       3.95950961       3.69531666       0.01255877       2.32892353      -1.21584390      -0.89653113 
+Zr       8.96770515       8.75914400      10.17843716       2.14403958       2.92501171      -0.02999980 
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+O       7.44644508       7.45234145       6.73917701       2.61570438      -1.85518362      -2.31460408 
+O       2.66858541       7.60857752       6.22977826      -2.31780038       0.93053560       2.57144189 
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+O       2.67124066       7.29958588       1.43936727       0.18279833       2.68596629       1.18590498 
+O       7.31817512       2.83783792       9.31920820       2.08947676      -0.33431174       0.49638108 
+O       2.66168845       2.12660352       9.61521520      -0.36528909       2.35153968      -0.78472336 
+O       7.91753307       7.53338120       9.20954761      -0.52686784      -1.05074474      -2.17129304 
+O       2.85001233       7.23806326       9.30206495       1.22133226       0.51370105      -0.07758850 
+O       7.88740725       2.33304527       4.16363368       1.27321355       2.92504580      -0.33829050 
+O       2.78393667       2.45117950       4.21341961      -1.91656752      -0.86551772      -1.61055178 
+O       7.74508848       7.24589400       3.96046252       0.26400215       3.49078418       1.93966246 
+O       2.45306907       7.52462201       3.97401522       1.24986467      -1.30256783      -0.04927452 
+O       0.19277612       2.23141767       6.65797274      -2.10511518       1.35217460       1.03451714 
+O       5.17167241       2.34851544       6.19404551      -0.39135478      -0.11475548       2.02085436 
+O       9.82418967       7.10664738       5.98108426       0.89016407       1.76682634       0.48696123 
+O       5.06209200       7.55120654       6.19913368       0.23116601      -0.55343676      -0.46586449 
+O       0.00354285       2.73220693       1.43692693       1.99642606       1.53783954      -1.88987615 
+O       5.32975898       2.31275483       1.20190585      -1.57545369      -0.32746295      -1.33203856 
+O       0.10368640       7.73430865       0.90597674       0.78198083      -0.46944387       0.60885332 
+O       5.16454324       7.10837544       0.85491415      -2.17324698       1.86061168       2.99945882 
+O      10.12786577       2.38108187       9.09466694      -0.29639836       2.15181952       0.14653532 
+O       4.90395016       2.62761005       8.59954161       0.09475518      -1.85672934       0.30160470 
+O       0.72913924       7.42143200       8.65044315      -2.57208350      -0.03470523      -0.97843929 
+O       5.20460740       7.67926634       8.81039084       0.80432120      -0.04974375      -0.76171742 
+O       0.02627961       2.90202858       3.83889447       1.84826673      -1.90826151       1.07741243 
+O       5.22869489       2.73925554       3.94505332       0.33921290       1.87485267      -2.21518052 
+O      10.10252279       7.87579733       3.49968200       1.34009522       1.42999568       1.12847811 
+O       5.23347825       7.80941375       3.66499709      -0.31349586      -0.21407471      -1.21396015 
+O       7.51480158       4.65295015       5.78806382       0.55033198       1.21810889       0.08356505 
+O       2.66765413       5.24923847       6.45451477       0.18284301      -1.56464696      -2.23411333 
+O       7.50200706      10.11771390       6.16207228      -1.10124550      -0.91396376      -0.60847953 
+O       2.52976639       0.04476955       5.93582461      -0.35068180       0.30819906       2.28539940 
+O       7.76710868       5.10012044       0.90305311       0.10861051      -0.39046607      -0.39545478 
+O       2.85024453       4.72479292       1.16705938      -4.15598393       3.75493426      -0.27788303 
+O       7.91584376       0.01181850       0.69470014      -1.28907709       0.00027036       1.74751175 
+O       2.88258259      10.08515639       1.21652827      -0.35174502      -1.78288607      -1.45267249 
+O       7.67093941       5.25094684       8.45789170      -0.79001170      -1.74794187       0.72568771 
+O       2.55338529       4.93127608       8.86489700       0.63475185      -1.07658661       1.66682098 
+O       7.70059938      10.09264548       8.62506838      -1.69902446       0.26601629       1.52491618 
+O       2.59358667       9.94465312       8.81538984       0.42762457      -1.38029961      -0.92162003 
+O       6.93754179       5.40157164       3.06882964       0.90917674       1.39311423       1.39193177 
+O       2.47774767       5.04595266       3.75531650       0.93092394       1.41617583       1.51305003 
+O       7.78471333      10.12694858       3.41002476       0.48725565      -1.87555808      -0.08000580 
+O       2.88729569       9.94640703       3.55091393      -0.29359774       0.79907283       0.11686709 
+O       0.39661397       4.63941883       6.65725093      -2.22636876       0.23247787       0.29149821 
+O       5.32242249       5.14305336       6.90804814      -2.22582370       1.57979210      -2.28310954 
+O       9.45826626       9.60712753       6.97651153       3.69136581      -1.51119901       1.05075275 
+O       5.03421233       9.84360472       6.47298370       0.23423438       1.43945882      -0.46131145 
+O       0.58546281       5.42569623       1.92487725      -1.47276023      -0.48647989      -0.49750467 
+O       4.89958903       4.69899343       1.70924060       0.87464667       0.72464217      -0.16354256 
+O       0.41453285       0.32538183       1.75330136      -0.95768594      -1.48208568       2.39354063 
+O       5.25864977       9.91074410       1.14256939       0.54444239      -0.41027374       1.44203709 
+O       0.16016570       5.11765386       9.38961382      -1.64265604      -1.56924660       0.25435819 
+O       5.20812909       5.07186894       9.27619124      -0.68374314      -0.05732777       1.59120260 
+O       0.05303560      10.12101010       9.24749254       1.04298721      -1.03080490       1.23241571 
+O       5.19041687      10.13796199       9.16994390      -0.90938806       0.03937059      -2.11770883 
+O       9.63550360       5.33215172       4.26421934       1.19059158      -0.51978976      -0.62387318 
+O       4.75108717       5.23674217       4.30167540       1.12314920       2.27208367       0.11084691 
+O      10.12975434       0.02298147       4.85640898       0.95742128       0.83195080      -1.89505927 
+O       5.42967419       0.47163509       3.66166142      -0.73031105      -2.91664955       0.15112844 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.59664 pbc="T T T"
+Zr       4.08412587       7.18244014       7.02922092      -2.90415216      -2.07349551       0.11016597 
+Zr       9.36725002       7.02239365       7.14552718       0.38938206       1.38099781      -0.50297691 
+Zr       3.99949599       2.11916771       7.35643148       2.13294916       0.19959068      -1.66733871 
+Zr       9.05413550       2.02008553       7.11970396       0.35591165       2.87678459       1.58842250 
+Zr       4.13805056       7.01722593       1.48150092      -4.13143425      -0.23741661       4.23439204 
+Zr       9.31461002       7.16696151       1.92029524      -1.72117045      -1.85156006       0.27522118 
+Zr       4.09787728       1.96743684       1.66284947      -0.34576502      -4.68357406      -1.36404596 
+Zr       9.05688862       1.91819814       1.72826474      -1.07673372       0.80493990       1.52761953 
+Zr       3.82020414       9.61161898       9.51896573       5.13203937       1.43661456       2.04029909 
+Zr       9.16375575       9.82928208       9.71345019      -1.44058816      -2.63779755       0.77558403 
+Zr       4.21466617       4.26376104       9.76956751      -0.24449540       2.30960230       0.00378303 
+Zr       8.99114454       4.78424364       9.82339221       1.82542152       0.66449123      -2.46620489 
+Zr       3.98701148       0.05102939       4.21511141       0.50540070      -4.39156392      -1.26661548 
+Zr       9.14507694       9.65488544       4.46176633       0.10284448      -0.77395148      -0.35875966 
+Zr       4.03918346       4.66501462       4.48369217      -0.59238843      -0.18598521      -1.98313390 
+Zr       9.01158307       4.42512067       4.51232806       3.90576924       3.13250367      -2.74004611 
+Zr       6.41545029       6.96253099       9.62503761       2.51255587       4.33542831      -1.94992766 
+Zr       1.57109152       7.19347848       9.38973375      -0.79727251      -2.47757619       2.77087024 
+Zr       6.81649617       2.02970733       9.61336839      -1.42184854      -3.31454172       0.34090050 
+Zr       1.43802949       2.15660648       9.71319825      -1.47926875       0.03963728      -1.21456697 
+Zr       6.81214545       7.23116633       4.85242822      -0.37745363      -1.48620706      -2.75233783 
+Zr       1.77715159       6.99573365       4.43235552      -1.45243810       1.38689252       0.66296050 
+Zr       6.67524245       2.03879756       4.56548112      -0.14305136      -1.10386526      -0.68005055 
+Zr       1.58756568       2.27922724       4.60727614      -0.45468456       0.90174550      -2.32368194 
+Zr       6.67386820       9.57905868       6.94421400       0.88281020       1.74500407       4.19347081 
+Zr       1.46668831       9.89436354       7.14578005       0.43897666      -0.98230094      -3.70357089 
+Zr       6.57013926       4.61142209       7.13949272      -0.50213160      -0.00355715      -0.86341986 
+Zr       1.37094609       4.57163480       7.25195274      -0.41056671      -1.90210303      -1.40644098 
+Zr       6.58401058       9.22472307       2.07153851       0.40453105       0.18064485       0.96109356 
+Zr       1.33821457       9.60445305       1.86222056       3.47647005       0.18513464       0.78123997 
+Zr       6.53632872       4.48216561       2.34793417       0.81022686       1.22680430      -1.31600595 
+Zr       1.50086359       4.61396585       1.85585770      -0.96449478      -0.07615071       0.05061967 
+O       4.52306046       7.80422882       8.92552831       0.09212976      -0.20432024       0.07273084 
+O       9.93587467       8.36355230       8.56939352       1.33637161       0.10135377      -1.33209849 
+O       5.58188524       3.24198905       8.56996751      -1.93462941       0.37367637      -0.38652098 
+O       0.24117477       3.32983658       8.43700622       1.41716797      -2.15039999      -1.76411386 
+O       5.54864627       8.45506321       3.74062537      -1.01967291       0.04985452      -0.29996606 
+O       0.07743270       8.28651698       3.29435287       2.71699373      -0.58638781      -1.34771083 
+O       5.34424625       3.39330200       3.83558820       1.98658474      -2.91510514      -2.75882894 
+O       0.11140243       3.14144327       2.90779782       1.87187900       0.36024755       0.72597047 
+O       5.13923339       8.51591677       0.88391651       1.09913368       1.42386051      -0.93545186 
+O       0.27299173       8.53141511       0.53613118      -1.03038040      -0.20872518       0.72163034 
+O       4.89960044       3.67847405       1.24817951       0.27761921       2.47923084      -1.29884311 
+O      10.12063382       3.37658144       0.19670488      -0.51621754      -2.43804321       4.04259717 
+O       5.76015782       7.83585275       6.64378262       2.44674148       1.40542440      -0.82094600 
+O       0.75228718       8.60514566       5.62373382      -3.25875302       1.59781545       0.76661328 
+O       5.47009563       2.94750233       6.08503579      -0.94163955      -0.11701486       1.85875956 
+O       0.10024850       3.54378906       5.87675930      -0.11844480       0.94756919      -1.69032945 
+O       7.17085516       8.79915050       8.90149827      -0.02269405       0.30299935      -1.07300189 
+O       2.26580277       8.83254606       8.61738101      -1.30697094      -0.50913281      -1.56167041 
+O       8.02300216       3.54588871       8.45012569      -1.91994702      -0.34040889      -1.63821240 
+O       2.84246788       3.46452254       8.48107630       1.10259104      -1.04486399       0.25972345 
+O       7.98059900       8.31107887       3.45215592       0.20974423       0.26834911      -0.84105487 
+O       2.83915833       8.76372846       3.19451721      -0.94495669      -0.35344845       0.73907479 
+O       8.05441181       3.08297360       3.20336027      -3.03625368       1.01600408       1.23683022 
+O       2.51079233       3.79680911       3.34731079       1.51549078      -1.20729435       1.06397903 
+O       7.73552558       7.97424270       0.83581454       0.70102914       0.96632040       0.55739072 
+O       2.74347955       8.12176674       0.59784732      -1.73824859      -0.02611251      -1.08926573 
+O       7.22048506       3.02381666       0.86693964       1.84059881       0.89283369      -0.00893178 
+O       2.35498298       2.96379209       0.83919026       2.48799745       1.59393061       1.04771728 
+O       8.13881972       8.40701498       5.90007916      -0.06156765       1.07927542       1.33278505 
+O       2.84148157       8.56505427       6.12381973       2.62883429      -0.21029093       0.31953255 
+O       7.74308136       3.46801080       5.55615063      -1.59429872      -1.54439467       3.20639409 
+O       2.72153112       3.39546505       5.75059522       0.56353388      -0.20716449       2.44225604 
+O       5.33276672       0.73079909       8.32718167      -0.93194813      -0.51312422      -2.75128729 
+O       0.32442160       0.68536346       8.59810068      -0.53514184       1.11266196      -1.08618859 
+O       5.00041257       5.49822271       8.11718053       1.60633415       0.06748178       0.58913519 
+O       0.12830827       5.87637361       8.53869858      -0.46729725      -0.68785662       0.84910436 
+O       5.31860684       0.60634997       2.60846033      -2.05730431       1.80369761       2.66421148 
+O       0.15635877       0.50708635       3.16872518       0.25185951       1.71899833       0.36628182 
+O       5.34265244       5.71713564       3.25789745      -1.35721616       1.35522485      -2.34177434 
+O       0.47125987       5.65547007       3.38378070      -1.31742862       0.53920902       0.67446233 
+O       5.31100055       0.97040591       0.20477200      -0.63176685       2.35242565       0.99253826 
+O       0.43967495       0.99899035       0.74727677      -0.94090982      -0.98315725      -0.74515259 
+O       5.52815627       6.04814773       0.64514055      -0.87736268      -4.32821353       0.13312787 
+O       0.26658844       5.77946129       0.65589529      -0.26870580       2.40481297       1.10764115 
+O       5.44247418       0.19201537       5.65336767      -0.94330556       1.71949079      -1.80786843 
+O       0.20398520       1.37605034       5.93718568       1.99889347      -4.56110443      -0.75534496 
+O       5.51913820       5.71418754       5.45211071       1.69408082      -1.05913723       3.35020936 
+O       0.54745424       5.94165361       6.16431315       1.11273152       1.51566237      -2.84243852 
+O       7.98236515       0.79114290       8.41520048      -0.07515387       1.38085429      -2.14345256 
+O       2.71956076       1.06043948       8.44273948       0.16784686      -1.15115311      -2.15054572 
+O       7.85200710       6.36909533       8.29454662      -1.17416433      -2.63012273      -0.45625117 
+O       2.43582156       5.98831111       7.97527330       2.51194881       4.32166793       1.92878947 
+O       7.69166308       0.55759238       2.90296858       2.18724449       2.10325207       2.15721962 
+O       2.80790515       1.22671399       2.99265093      -1.32146389       0.32079738       2.06262185 
+O       7.82478185       5.98857396       3.16847217       0.46329468      -2.32982251       0.31696826 
+O       2.69011573       6.14825658       2.84467041       1.18297527       0.27360745      -0.21470873 
+O       7.86276335       0.68692677       0.42210546       1.19920110      -0.97649172       1.79435399 
+O       2.92031880       0.51779468       0.43562039      -2.49280329       1.03131825       3.12719562 
+O       7.72702870       5.74321879       0.41185316       0.01852426      -0.88001442       1.72113231 
+O       2.94148204       5.53241545       0.11465058      -0.65488467       0.89569582       1.19842353 
+O       7.85957241       0.84974361       5.88814617       0.39695872      -0.22988397      -1.00803094 
+O       2.85939084       0.95654590       5.62490161      -0.69117094       0.03516105       1.65877161 
+O       8.28528580       5.94853221       5.85028172      -2.83665257      -2.59472344      -1.71968858 
+O       3.12795868       5.86000641       5.62365452      -2.48232970       2.55197809       0.02598774 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.01705 pbc="T T T"
+Zr       2.71443209       4.72170499       8.12936852      -1.63196800       0.30501814       1.26644518 
+Zr       7.67799646       4.80071237       8.17903744       2.55306031      -2.81196742      -0.01364734 
+Zr       2.59395348       9.90152378       8.27274183       1.09755538       0.23338330      -2.41554403 
+Zr       8.08557179       9.96934172       8.17210978      -1.41070636       0.90716682      -1.67069021 
+Zr       2.50253493       4.87352497       2.53780527       0.85656056       2.12473863       0.68872791 
+Zr       7.73285708       4.72514660       3.00072922      -1.77519893       1.40057866      -0.54045141 
+Zr       2.82713517       9.93698001       2.90402969      -1.70409061      -0.45041964      -0.31431316 
+Zr       7.85994341       9.94102003       2.82746686       1.16069773       0.74941270       3.09661595 
+Zr       3.00498851       7.48000446       0.39414657      -3.12088329       0.38458584       1.60135250 
+Zr       7.61463471       7.32989847       0.62490737       0.31310149      -0.13990922      -1.30518822 
+Zr       2.95106306       2.26869487       0.16486694      -1.52873037      -1.75036529       0.27297839 
+Zr       7.90344542       2.30043704       0.38982751      -0.81347564       0.85254301      -0.24076223 
+Zr       3.21390552       7.64971681       5.91021276      -1.71910777      -1.31872804      -2.64658164 
+Zr       7.85191979       7.30221708       5.70921910       1.32440958       3.90451589      -2.55704590 
+Zr       2.79437491       2.40709390       5.47302546      -2.76852637      -1.54179674       3.40244312 
+Zr       7.91352591       2.33690129       5.41228416      -1.14321752      -2.21572004       0.06102151 
+Zr       5.46522025       4.74868512       0.29408372       0.02429289      -0.95113838      -0.62431985 
+Zr       0.06312193       4.99257160       0.24604977      -1.35124262      -3.09976476       0.01771784 
+Zr       5.39756558      10.13820360       0.40033028       0.55388562      -0.75264233      -1.21662492 
+Zr       0.16128909       9.67798570       0.47289070      -0.74121227       2.36386164       1.01080851 
+Zr       5.19736266       4.93965318       5.69664259       1.40019935      -0.14366924      -3.46861664 
+Zr       0.26499839       4.76389735       5.69020236       0.42933631       0.34348424      -0.84910116 
+Zr       5.44982179      10.05693498       5.40386458      -0.59194234      -2.16777279       1.72882017 
+Zr       0.44059068       9.52490836       5.57358602      -0.93348927       1.35518961      -0.98751277 
+Zr       5.34903923       7.40949712       8.27309544      -0.18500226       1.46629577      -0.36656021 
+Zr       0.08877254       7.32594885       8.30721312      -1.76688171      -0.81541387       0.03048994 
+Zr       5.20173824       2.21333061       7.88244554       2.12640869      -2.18268592       3.87873580 
+Zr       0.13002902       2.30379111       8.30663706       2.15641502      -1.33936187      -2.33769198 
+Zr       5.07407807       7.37315872       2.94960127      -0.59789373      -1.28298084       4.83967142 
+Zr       0.07840249       7.11233999       3.04085955       0.80787941       2.19877486       2.09444251 
+Zr       4.83990857       2.63861453       3.12386208       3.03734182      -0.90966820      -0.26633055 
+Zr       0.48275444       2.26813795       2.96012710      -2.82142155      -2.68897742      -0.03602136 
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+O       8.92439437       6.23941899       9.73047974      -1.17617507       0.51352661       0.11376027 
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+O       9.10924471       1.11008892       9.77955599       1.23055229      -0.84012909      -2.68784121 
+O       3.93259616       6.41258807       4.58083365      -0.07472681      -1.65892018      -0.51911811 
+O       9.08165636       6.13240279       4.44638536      -1.33842077      -1.55194116      -0.20010262 
+O       3.70460969       1.05892895       4.37882047       1.68294863       2.63333912      -1.07127305 
+O       8.70399669       0.86525493       4.49142060       0.75355867      -1.31513876      -2.02771942 
+O       4.01287696       6.21803874       1.76090461      -3.18494922      -0.50706761      -0.17739599 
+O       8.96772829       6.04010289       1.98353267      -0.47172184       1.43424288      -1.55510398 
+O       4.30237569       1.18762714       1.58733976      -0.42345591       1.23824365       1.65249826 
+O       9.37384862       0.98115759       1.76777951       0.07937935       0.83374233       2.67715842 
+O       4.41613926       6.26864771       6.86440907      -1.39113525       0.51257562       3.18573361 
+O       9.60366516       6.14272406       6.84700088      -2.18147124       0.90402134       2.15044561 
+O       4.14178375       1.12791504       6.77003649       0.18105389       0.22452672      -1.93628932 
+O       9.40717128       1.06895760       6.95530011      -0.59759391      -1.28866950       1.60748107 
+O       6.50795572       5.93341311       9.25847965      -1.45386893       1.87535897       0.54456937 
+O       0.89664110       5.50383259       8.95523063       2.30436812       3.17053191      -1.79862330 
+O       6.60327781       1.08020873       9.38112269      -0.02584669      -1.32140237      -0.43789498 
+O       1.68546953       1.20775635       9.14607506      -1.43313485       0.00120861       0.62508948 
+O       6.29510329       6.08069315       3.91387827       1.67084496      -4.39759778       0.92493492 
+O       1.23445219       5.60260505       4.01660306       0.77474274      -0.40289564      -2.71477370 
+O       6.09976948       1.04539797       3.96105042       1.75291866      -0.88619579      -1.38232623 
+O       1.31250293       0.74406658       4.05532230      -0.76269014       0.04912761      -1.43387151 
+O       6.49112818       5.91873930       1.53110747       0.38053125       1.32313146      -0.64391084 
+O       1.19225040       6.23569960       1.15572864       3.32357467       1.57910711       2.39751027 
+O       7.11513573       0.61329375       1.19852640      -1.35232978       0.24655349       0.76957007 
+O       1.87403517       0.75050708       1.25003773       1.01926007       3.70778431      -0.22249196 
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+O       8.73228341       8.65690479       9.66022896       0.42505762       0.51819510      -2.87705720 
+O       4.27623225       3.43977635       9.57298295      -0.37849544      -0.21187949      -1.54805364 
+O       9.32013088       3.67223558       9.06054726      -2.11162640       1.77571252       1.88838625 
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+O       8.90377996       8.62701460       4.45557941       0.78313773       0.16601866      -3.02042166 
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+O       8.82541508       8.67727007       1.58616956       0.58696974      -1.35695753       1.77456204 
+O       4.12623604       3.89007011       1.78446518      -4.10164344      -1.19759070      -0.31557764 
+O       8.67234619       3.93036583       1.26277348       0.19966386      -1.50507063      -1.29888494 
+O       4.38392041       8.91213829       7.00337549      -1.25924225      -0.50082461      -0.89581937 
+O       9.23762468       8.67118544       6.84246269       0.89464217      -0.71211002       2.24400395 
+O       3.98098303       3.66983933       6.87930710      -3.04896849      -0.36441927      -1.98581824 
+O       8.84228151       3.47713540       6.53260601       0.48021284       2.64831428       1.39210869 
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+O       1.19062119       8.42715623       9.62059211       1.49817351       0.16893726       0.82572595 
+O       6.80439764       3.41144879       9.47188376       0.01917452       1.44436049       1.20931572 
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+O       1.40646202       8.27641121       4.26646877       0.68896002       0.70959758       2.60361620 
+O       6.39738160       3.40272755       4.60900072      -1.33792243       1.48538868      -0.87761763 
+O       0.68216928       2.93384263       4.87092948       2.88590607      -0.21870972      -0.45185919 
+O       6.24116044       8.63449531       2.11007140       4.43857907       2.34970856      -1.86487885 
+O       1.31077937       8.99580605       1.91466050      -0.53269888      -4.51892667       1.55881704 
+O       6.28200571       3.32888781       1.68285628       2.28693006      -1.29574113       1.22540598 
+O       1.27143660       3.50137587       1.52877028       1.23462901       0.46285026       3.29090613 
+O       6.82542764       8.74873882       6.97398126      -0.66544324      -1.73791714       1.94081738 
+O       1.53422306       8.36178137       7.38259798       1.01017130       0.17619129      -3.61662384 
+O       6.07455104       3.77939151       7.27920098       3.40797391       2.16596694      -1.65665591 
+O       1.26978018       3.58546148       7.17504815       0.74465145      -2.22388807       0.16922448 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.05443 pbc="T T T"
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+Zr       5.78125252       1.70450032       9.82393319       3.62002840      -1.72785565      -1.05470647 
+Zr       0.65562034       6.64333553       9.38225788      -3.08611186      -4.64815802       2.28332473 
+Zr       6.18537023       6.75224406       9.93577748      -1.61095895       0.76227398      -3.32559982 
+Zr       0.73267670       1.55155457       4.66338855       0.46842786      -2.30949251       0.57804093 
+Zr       6.10727911       1.60917887       4.70960866       0.70459881      -2.54249331      -0.68377461 
+Zr       1.02541832       6.61996511       4.57914875       1.98591616      -3.25179349      -3.90049676 
+Zr       5.53892724       6.41834139       4.44358168       2.54495783       1.68811768       2.26707753 
+Zr       0.99909239       3.97693906       1.87757326       1.03330839       0.99283095      -0.56142960 
+Zr       5.75601725       3.92391700       1.85849065       3.21170837       3.04711124       1.99234959 
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+Zr       0.71615064       4.09446589       7.00077908       2.00025215      -0.78370941      -1.29663866 
+Zr       5.41996295       4.09269924       7.22083381       3.50048171       4.09864236      -0.81721250 
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+Zr       8.43967255       1.54981224       7.39638252       0.63824343      -1.79469486      -1.87833249 
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+Zr       3.29977877       4.21423011       9.41793819      -2.86460291       3.00485717       3.85279695 
+Zr       8.36797941       3.98425936       9.61784100      -0.80226098       0.83991270       1.35758368 
+Zr       3.75257017       9.18514987      10.10472011       0.40230559       2.67106489      -1.52207999 
+Zr       8.57103691       8.99030196       9.91007349      -1.40596409       0.87103448      -0.74069059 
+Zr       3.46984507       3.99877591       4.53546412      -3.35629861      -0.15006146       0.71234580 
+Zr       8.46550350       3.88802081       4.01547382      -0.75082613       1.69484526       1.03478423 
+Zr       3.35059976       9.09231185       4.63225232      -0.10454679       2.98222849       0.72125094 
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+O       2.30929983       2.64858847      10.28698498       3.37711157       1.28561077       5.47216274 
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+O       7.88405113       7.32152030       0.39046251      -1.98388864       0.30312821      -0.21522146 
+O       2.12723540       2.77669006       5.51401701       1.21509213      -0.94697300       1.31030910 
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+O       2.35964584       7.62407501       5.59194288      -2.27215040      -1.74179368       1.24715605 
+O       6.99597526       7.62901600       5.74551597       1.57271676      -0.03708914      -0.28777268 
+O       2.25477806       3.01897611       3.13733877       1.22566886      -1.51021175      -2.64776701 
+O       7.28443823       2.75193610       2.82992270       0.05269234      -0.88150350       0.80046400 
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+O       1.52471622       7.90855020       8.40320751       3.16702135       2.22069438      -2.57399161 
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+O      10.13354426       2.51165448       0.80678450      -0.38056414       1.29445070      -0.15169635 
+O       5.07945720       7.97939991       0.85789189      -1.36849051      -1.37879777      -2.97605066 
+O      10.12540224       7.91956451       0.33450668       2.06558291      -0.46378885       2.70191058 
+O       4.60010153       2.73445764       5.78095341       1.75134135       1.91971927       0.42827495 
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+O       4.53796083       8.10242955       6.17996414      -0.10900454      -1.77351175      -1.54725022 
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+O       4.82899846       2.41589339       3.06492430      -0.08571293       0.93460579       0.18320362 
+O       9.99687599       2.60143141       3.30850568      -2.89956917       1.42608833      -1.28426047 
+O       4.67674980       7.78536819       3.14877066      -0.55216587      -4.44911710       3.86903801 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.95927 pbc="T T T"
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+O       2.56798294       2.09882215       3.95946821      -0.10839871       0.51175717      -1.06212539 
+O       7.69600550       6.87776529       3.95739185      -0.09299791       1.86059430      -0.41979768 
+O       2.39799282       6.86409681       3.94853230       2.49719297       3.70649411       0.53901044 
+O       0.06299588       2.17898292       6.17678336       0.24808491      -0.03300350       1.84440395 
+O       4.89321475       1.96642406       6.55286714       0.54432275       3.61654424       3.20182585 
+O      10.04678723       7.55288628       6.98836142      -2.39766095      -1.36619368       0.66213868 
+O       4.79770548       7.61627949       6.60492674       1.05808340      -3.34102127       1.65374276 
+O       9.61587123       1.63963594       0.61449284      -0.42849237      -1.11153405       0.46392704 
+O       4.57665877       2.15151657       1.45061659       3.33797644       2.55943869      -0.00866013 
+O      10.09530855       6.85327031       1.68453026       4.33111234       2.86624736      -1.72505723 
+O       4.72211700       7.48554029       1.66093666       5.89984691       0.02448258      -2.33900180 
+O       8.96340057       2.85585266       8.37795463       1.88070238      -1.15302855      -4.33162953 
+O       4.24153926       2.02314029       9.47778164       1.14218312      -4.93998029      -3.55241826 
+O      10.09165720       6.88675680       9.64460131      -2.46629278       4.94675654      -2.16608998 
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+O       9.83609873       2.38589609       3.67686613       1.85540377      -1.49810727      -1.17239732 
+O       5.10925868       2.29118313       4.41423247       0.19504480      -0.46654601      -3.68992704 
+O       0.11318151       7.03054281       4.29024633      -1.99625883       4.03066900      -0.08820747 
+O       5.12926985       7.29875455       4.10558004      -0.65403586      -0.43269236      -0.67285857 
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+O       2.49384939       4.54967592       6.68098287      -1.61561034       1.53783439      -0.41373756 
+O       7.73034867       9.69178397       6.66604911      -0.41861897       0.37181123       1.71776542 
+O       2.56589978       9.64363004       6.48547068      -0.31889815       1.29934735       2.17378504 
+O       7.65563358       4.63916275       1.00652794       0.22470955       2.13841979      -0.73136890 
+O       2.38744129       4.66780166       1.36232944       3.34947115       1.14088747       2.79497435 
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+O       2.34529014       9.78165477       1.47093770       0.50486425       0.30796343      -0.22251616 
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+O       2.47086278       4.54952553       9.31210300       0.01543481       0.84499845      -2.65535559 
+O       7.66544616      10.12540524       9.29113740       2.26150171       0.01418877       0.11618383 
+O       2.69281839       9.87117592       9.32085457      -0.69550683      -1.94895187       0.84564349 
+O       7.59423727       4.48465359       3.62301165      -1.94596266      -2.03334486      -1.25073605 
+O       2.48997460       4.52894804       3.90514675      -0.01922126      -0.93174507       0.92395267 
+O       7.45204866       9.57839934       4.41766210       2.12816016      -1.48437406      -1.88221123 
+O       2.58241929       9.77363010       4.15264671      -0.45418835      -1.77088334      -3.20583347 
+O       9.91238062       4.79204127       6.28064773       1.78869672       0.92085206       3.00851566 
+O       4.92789401       4.80607265       6.74474051       1.21757324      -0.23350463       0.29164466 
+O       0.15539885       9.90340554       6.68442335      -0.96471409       0.37565953       1.24889680 
+O       4.98926812       9.93104967       7.13702019       0.85391170       0.39993123      -1.40607949 
+O       0.31043495       3.94045542       0.94791192      -2.66147104       0.09458135       0.27464829 
+O       5.02386466       4.86278745       1.48121575       1.00286682      -0.35822012       0.23297654 
+O       9.98136509       9.58327368       1.91564050       1.59123411      -1.67997533      -3.37113505 
+O       5.19692793       9.86854614       1.45275732      -2.85642022      -0.15620702       0.82056845 
+O       0.14387365       4.75068992       8.98176634      -2.17244543      -1.28849971      -2.12047821 
+O       5.11249484       4.44139155       9.33796775      -0.52846191       0.96118229      -0.95943666 
+O       0.16923967       9.64786031       9.37723361      -1.95229317      -0.83780428       0.37240639 
+O       5.24154876       9.37455794       9.40644757      -0.53450334      -0.18207887       1.82733030 
+O      10.12792363       4.79657952       3.72456601       1.92933193      -1.47024511      -0.10678745 
+O       4.82652549       4.88463425       4.30736905       0.49103381      -0.02519036      -1.70762787 
+O      10.01060345       9.69525881       4.22376187       1.70624001       1.99152268      -0.61030197 
+O       5.17865704       9.72419651       3.98024044      -2.21194814       1.73623559       0.95000141 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.52831 pbc="T T T"
+Zr       2.50478348       4.19437223       8.43711805      -3.03374498      -3.19879227      -2.65116625 
+Zr       7.59336677       4.15785475       8.49513741      -2.11473125       0.12291676       0.23955719 
+Zr       2.64764329       9.36216579       8.51383665       0.41007462       2.95429352      -0.48428052 
+Zr       7.49299365       9.16588356       8.40864386      -1.00640321       4.76213788       0.84047667 
+Zr       2.47618547       4.18606965       3.05591858      -1.48409347      -0.29305622       3.76139463 
+Zr       7.45655642       4.16316845       2.95264845      -1.31858391      -1.53728137       0.34743223 
+Zr       2.42723793       9.29975575       3.30728351      -0.08832039       0.31710865      -0.63147143 
+Zr       7.37706207       9.14674707       3.18076224       2.57261744       1.24119243       0.08439091 
+Zr       2.35998435       6.69823271       0.55923155       2.31434651       0.72723281      -0.01586963 
+Zr       7.40104889       6.65778238       0.68863270      -2.30303864       1.83248372       1.55924086 
+Zr       2.17121041       1.68651852       0.56901438       0.29492249      -1.27705884       2.34460322 
+Zr       7.36944754       1.60962490       0.74593343      -0.04006784      -2.06847178      -1.45407881 
+Zr       2.50948827       6.77047900       5.79366609      -0.94607160      -2.02683542      -0.90900074 
+Zr       7.75870750       6.61394412       5.70829787      -1.97800480      -1.06226190       3.25430237 
+Zr       2.49035636       1.57717038       5.94872391      -1.13939630       1.85962164      -0.98168748 
+Zr       7.22346750       2.00378864       5.61938814      -0.41317459      -3.31462661       1.66945964 
+Zr       4.79511317       4.05609132       0.49446599       2.24097221       1.94611402       1.80208188 
+Zr      10.08570887       4.41152312       0.59208518      -1.34522312      -1.51572235      -1.03037648 
+Zr       4.78159072       9.37939249       0.92643670       0.50356388       1.15666443      -1.51759523 
+Zr       9.98388731       9.23328396       0.48469130      -0.43866759       1.64260478       2.33680849 
+Zr       4.96277541       4.59890438       5.93935223      -0.19276760      -2.21190961       0.34223091 
+Zr      10.07439943       3.98895498       6.18647503       1.48762437       0.71632801      -0.92626919 
+Zr       4.96462445       9.22874213       5.88378815       0.94775858       1.23005635       0.12269008 
+Zr       9.96504183       9.26238056       5.91176965       1.16233409       0.82862057      -0.51069491 
+Zr       5.03439009       6.83379460       8.66424046       2.04952968      -0.34459932      -2.08562794 
+Zr       9.90659954       7.11062397       8.55363408      -0.80984799      -3.00526174      -1.63278234 
+Zr       5.26382968       1.69272183       8.33041309      -0.23232299      -0.14968134       0.11512365 
+Zr       9.96796525       1.68286363       8.51640612      -0.75412798       0.65404073      -0.13494792 
+Zr       5.05009619       6.92882810       3.37758676      -2.42391482      -3.07727041      -1.97510072 
+Zr       9.89496225       6.59210427       3.38880830       3.10255539       2.38946474      -1.23986117 
+Zr       4.79031519       1.76386075       3.36640494      -0.58450650       0.37744096      -0.36199552 
+Zr       9.67428298       1.71049846       3.46158586       4.06414844      -1.22866335      -1.88605932 
+O       3.60441146       5.37034852       9.17057252       1.37886585       3.52470496       5.71987177 
+O       8.50023839       5.88861421       9.87526772       3.34391607      -3.42694473      -1.82474752 
+O       3.43367151       0.56466517       9.86089457       2.07322631      -2.10203354       0.34385619 
+O       8.56610653       0.35697508       9.87767151       1.83319087       1.18017539      -0.15242502 
+O       4.03333167       5.66279573       4.43513053      -0.45961702      -3.15222144       2.11041909 
+O       9.28860923       5.60446992       5.01980607       0.30203148      -2.37624618      -0.57005368 
+O       3.60140305       0.38740498       4.62617444      -1.99403542      -1.07733667       0.48057687 
+O       8.44718810       0.29611409       4.60929109       0.53872896      -0.01940985       0.25272395 
+O       4.11811623       5.83851514       1.75049646      -0.70341384      -2.39482246      -1.69519094 
+O       8.85645382       5.41471491       2.08639642       1.23967423      -0.89368387       0.65878267 
+O       3.63966804       0.38995555       2.26779856       0.38704279       1.28112163      -1.54236706 
+O       8.84235083       0.30672344       2.09171936      -1.32598171      -0.55008871       0.36987017 
+O       3.72731795       5.73290991       7.04350231      -0.34933467       0.92383734      -1.07577751 
+O       8.75997889       5.24677691       7.53014449       4.89258405       3.71102381      -4.09253901 
+O       3.76644899       0.73264557       7.16054624       2.29815018      -1.43642846       1.25188723 
+O       9.30808001       0.19042835       7.47722252      -2.19218970      -1.97559816      -1.03017383 
+O       6.10213907       5.32370374       9.47904935      -1.08081891       0.66705698       1.18108443 
+O       0.84701778       5.66004863       9.40024146       1.00544171       0.19958468       2.33840077 
+O       6.08180923       0.38695476       9.74047807      -1.61351590      -0.05165118       0.11943446 
+O       1.11306882       0.65398358       9.39887739       1.72469787      -3.12478510       2.89099378 
+O       6.66215382       5.81227959       3.84276927       2.30588144      -2.54815221       0.94211879 
+O       1.65857657       5.91223047       3.95476036      -1.44405905       1.79851940       0.27329651 
+O       5.83304346       0.52736555       4.51696301       2.11991160      -0.51999409       1.00129745 
+O       1.00332197       0.91799745       4.73693619      -1.90187438      -1.26115189      -1.17590520 
+O       6.63388235       4.81635293       1.37418429      -0.63034830       1.64242429      -0.61788013 
+O       1.61957751       5.09172609       1.43045355      -0.46031460       0.08520485      -0.18184993 
+O       6.18377438       0.31624467       2.17302518       1.03082552      -0.28703181      -1.59347833 
+O       1.14780232       0.12409100       1.65398488       0.93959630       0.48517889       0.18751133 
+O       6.42091438       5.72763873       7.18172372      -1.54104337       0.23853738      -2.55326557 
+O       1.28281590       5.25994800       7.23307019       0.17961258      -0.22910582      -2.44962169 
+O       6.55466787       0.42667666       6.96954252      -0.37505243       1.92369943       0.04922697 
+O       1.53020966      10.04393183       7.05160226      -0.60799408      -0.11524439      -2.77304645 
+O       4.03634826       8.28698927       9.74801476      -2.25089995      -1.92059296      -0.13055432 
+O       8.45319912       8.23489711       9.77984577       5.76570628      -2.03738270       0.37374673 
+O       3.99330863       2.81268875       9.65569563      -1.28286955      -0.48937953      -1.06356482 
+O       9.05750044       3.06921581       9.52544227      -0.79852334       2.66684432       3.30667763 
+O       3.82911680       7.87751718       4.41371378      -3.88871250       4.82346186       1.84765538 
+O       8.66822910       7.78574056       4.41796345      -0.69530537       3.17578308      -0.23413519 
+O       3.71953807       3.17973275       4.53407449      -0.55886531      -2.00805250      -0.36545778 
+O       8.65542055       2.93413462       4.51771881      -0.10823063       1.35628857      -0.25310060 
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+O       3.34877335       2.94632681       1.79616028       2.05785039       0.90102640       0.18791129 
+O       8.60633259       2.85769920       1.77792623       1.01301453       0.95829157       1.43713192 
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+O       8.46077728       7.98431152       7.16662926       0.69078964      -0.80206642      -1.11248076 
+O       4.00934834       3.31729028       7.29320315      -1.17491749      -0.63746998      -1.02619986 
+O       8.82313978       2.74961147       7.25324384      -2.97142180       0.86848204      -3.95250830 
+O       6.40981312       7.98309050       9.74342013      -1.37396563      -2.05235393       1.94250477 
+O       1.23732568       8.25138918       9.37183840      -0.99009156      -0.90437199       0.82813249 
+O       6.59584639       2.79318144       9.43494575      -1.73350084      -1.83192237       2.94197687 
+O       1.23786408       3.11132655      10.01243127       1.01799374       0.89110536      -1.66310123 
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+O       6.02958261       3.16672671       4.48280055       2.14585048       1.03339164      -1.27357208 
+O       1.24158528       3.52882816       4.62284841      -1.09852800       0.33349290       1.79380886 
+O       5.99930397       7.94845229       2.02869384       2.85251401       2.24934813      -2.24081707 
+O       0.99898158       7.63686074       1.41223469      -1.90175270       0.07088580       0.85394314 
+O       5.95382833       2.68463838       1.82214809      -1.01791012       0.54387556       0.94914649 
+O       1.02075125       2.80252615       2.34623677      -1.26241224      -0.60634630      -1.23840787 
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+O       0.67735612       7.48136640       6.70355064       0.37755702       1.05142781      -0.37851004 
+O       6.33289770       3.10133580       7.02503980       0.15560004       0.29278802       0.41135617 
+O       1.13638598       2.65661941       7.19879813       1.69654696      -0.61220106       1.28323633 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290106.68045 pbc="T T T"
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+Zr       7.69437559       4.28018891       8.43501292      -0.69365546       2.74227319      -1.48825508 
+Zr       2.44995889       9.52586487       8.44139702       2.27922004      -0.44225416       1.20563033 
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+Zr       5.12104870       4.19173898       5.67022846       0.09731148       1.43479101       0.33910034 
+Zr       9.82323084       4.22423066       5.66126454       1.65744822       3.23743883       5.16554823 
+Zr       4.76824386       9.27398133       5.76101627       1.58832923       2.84155487       2.32496772 
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+Zr       4.71758982       6.75732698       8.06933867       1.16137275       0.66049082       1.94603601 
+Zr      10.02940173       6.80491144       8.03117368       3.52048957       3.15908056       0.47832523 
+Zr       4.98888110       2.12094044       8.16193994       3.56819287      -3.86427602      -1.23725082 
+Zr      10.02034474       1.68027777       8.59896772       0.97010088      -0.61334772      -3.06301535 
+Zr       4.99630947       6.92141609       3.47959748      -0.91680194       0.84120259      -2.46193517 
+Zr      10.11732809       7.20888318       3.30488031      -2.13662879       0.08989876       1.72614204 
+Zr       5.07851243       1.82312176       3.44927223       0.88083803      -3.62803252      -2.16854460 
+Zr       0.14876146       2.07813849       3.14267239      -2.58323600       0.54378806      -1.54600355 
+O       3.47921645       5.42512544      10.02893180       5.43439249      -2.56985458      -1.42228752 
+O       9.24343697       5.76216888       9.66942450      -3.98346762       0.00885288       0.25878912 
+O       3.58275759       0.29032360      10.17785858      -0.72031069       0.52707035      -1.46668068 
+O       8.55054710       0.28945106       9.92297634       1.39536276       4.02392521       1.82409808 
+O       3.59162304       5.45143347       4.74288886       3.84415359      -2.37113744      -1.86669463 
+O       9.30492377       5.83627145       4.86487267      -1.23926139       1.39454437      -1.13254781 
+O       3.46185364       0.46100445       4.74082303       0.97854263       1.07075128       2.15340433 
+O       8.66614157       0.44933307       4.78869569      -2.74710772       1.05301740      -4.41460654 
+O       4.60079748       5.34578964       2.50325612       0.51831541      -2.64815201      -3.38846665 
+O       9.08457520       5.67864380       2.27192886       0.98853933      -0.95445376      -1.25650796 
+O       4.10570092       0.36931711       2.25139976      -1.89145172      -0.07192530      -0.11658222 
+O       9.22363672       0.46765059       2.44704721      -1.46917990       2.44219424      -2.00639086 
+O       3.70265419       5.11889320       7.14339810       0.18075721       0.90093816       2.13248169 
+O       8.78707398       5.73838113       7.12249079      -3.32125709      -2.62613588       0.15357232 
+O       3.76373771       0.60026026       7.22288917      -1.37824363      -0.87906557       1.18220835 
+O       9.09730095       0.77193601       6.88145927      -0.13381520      -0.09950009       5.63474959 
+O       6.12477764       5.55023664       9.21976584      -0.65675552       0.52657821      -0.06038812 
+O       1.27934495       5.83638811       9.56591877      -0.89131209      -1.26053531      -2.42949001 
+O       6.13325649       0.71202254       9.41180607      -1.88263562       2.29997885       3.36563021 
+O       1.01271509       0.54864756       9.60202261       0.81781466       0.10446875       0.56543372 
+O       6.71566224       5.44212054       4.12808098      -1.59054919       0.86118741       0.64833047 
+O       1.50711768       6.25121376       3.89180942       1.79188616      -1.85931144       0.68120460 
+O       6.17583362       0.37036171       4.57318370      -1.00411005      -0.51919611      -0.41117879 
+O       0.91588203       0.90557665       4.31920364       2.97203059       0.02181942       3.84410808 
+O       7.18901898       5.27569130       0.97278850      -2.18807523      -1.11119185       1.23167012 
+O       1.85447304       5.22778516       1.46016193      -1.20247056       0.86921036      -0.03472506 
+O       6.26845874       0.37420354       2.10338130       1.77922628       1.95785200      -4.44842498 
+O       1.42763740      10.14558191       1.86408802       1.71857542       3.01218339      -0.41321371 
+O       5.87958326       6.04988226       6.61637343       1.55170269      -0.38263676      -2.18157018 
+O       1.37179421       5.58741384       6.97397201      -0.89688710      -3.64315325       1.38992002 
+O       6.11679777       0.70373060       6.95813965       2.55941476       1.91527827      -0.33298290 
+O       1.18510872       0.05404293       7.10168472       1.52685397       1.43317666      -0.80833120 
+O       4.03565663       8.17848551       9.51606623      -0.77543534      -1.33903261       0.35019738 
+O       8.82958933       8.24967027       9.40251557       0.04915839      -2.10526668       1.12809282 
+O       3.67244186       2.82167988       9.48731911       0.43482845       0.70407754      -0.09842666 
+O       9.03249047       3.16273350       9.32843666      -0.28097872      -0.63840885       3.26201766 
+O       3.54820139       8.09643466       4.54001392       1.92676185      -0.81033657      -0.87414664 
+O       8.57849458       8.14628844       4.41213410       1.43961269       1.49791062      -1.75504082 
+O       3.58661146       2.79141162       3.95894304      -1.65359182       2.80148004       2.68784985 
+O       8.90127265       3.32093647       4.35017457      -1.65549321      -2.99063620      -3.27837167 
+O       3.65165090       7.90546220       1.87556387       0.98484469       0.83109404       1.17440314 
+O       8.87858608       8.35874080       2.01807383      -2.79185966       0.03108361      -3.32378106 
+O       3.94327948       2.83262745       1.46519799       3.80658352       3.07267672       1.15244148 
+O       9.07576957       3.23142169       1.63052174      -1.52316653      -2.48457417      -0.58079577 
+O       3.32371050       7.93359553       7.01784522       0.69635446       1.29299846       0.94708090 
+O       8.54008511       8.42730385       6.90180749      -0.51833205      -0.49271682       0.43690958 
+O       3.81815111       2.82410215       6.80533432      -0.49742405       1.60769511      -2.05846516 
+O       8.83241686       3.04064622       6.95768713      -1.39477983       2.30631630       0.85429315 
+O       6.45454984       8.52235997       9.82692494      -0.68241008      -4.65305804       3.90209043 
+O       1.27358754       8.45582115       9.70540785       1.28325212      -2.15013247      -0.94613649 
+O       6.48124667       3.09593468       9.60551886      -0.34542652      -0.37264231       1.82007349 
+O       1.29028660       2.86610751      10.11005217      -2.07834416       3.52361655      -2.07932705 
+O       6.15382212       8.10518554       4.66122467      -0.41171490       0.33960709       0.75212475 
+O       1.08972474       8.83003180       4.17292868      -2.86614277      -2.17148625       0.54662664 
+O       6.45820339       2.69403732       4.67688349      -2.56910104       3.44927903      -1.44688430 
+O       1.16624572       3.49505158       4.68525709       2.56389773      -0.96953108      -1.10219247 
+O       6.35914771       8.10157735       2.00022063      -0.37948640      -1.47402822      -0.21416617 
+O       0.92091038       7.64019289       1.62249738       1.82260544      -0.50105814      -1.65735744 
+O       6.40063154       2.72459291       2.02934290       1.14633699       2.47945338      -1.48237109 
+O       1.60884361       3.08482904       2.22330059      -3.60808116      -6.05114789      -2.14163635 
+O       5.77105739       8.60844888       7.43051917      -0.59888268      -2.78330318      -0.86195674 
+O       0.78010933       7.63366451       6.26705966      -2.10210747       2.44287865       0.86210192 
+O       6.40280605       3.42540889       7.07311025      -1.65559229      -0.14502608       0.66402381 
+O       1.00423379       2.70619705       7.13568332       1.50140590       0.57784966       1.40751635 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.60891 pbc="T T T"
+Zr       1.94007438       3.36643038       8.60223053      -0.05182715       0.03872059       4.05849354 
+Zr       7.04601323       3.33771761       8.71763738      -1.94815799      -1.16505749       1.14615436 
+Zr       2.12893310       8.48867850       8.68657112      -1.49691001       0.06195225       3.09603184 
+Zr       6.80476670       8.41758862       8.64462230       4.25622828       1.73801217       4.49743845 
+Zr       1.45271520       3.29696167       3.57164218       4.42040202       1.98380780       0.36493064 
+Zr       6.76872314       3.50221446       3.83748789       0.59220789      -0.15039636       0.84411391 
+Zr       1.98310808       8.55517272       3.82660090      -0.46899237       3.63134584      -1.08982733 
+Zr       7.34443622       8.21475548       3.70335935      -1.42710198       3.46971314       1.17115552 
+Zr       2.15490600       5.75113011       0.84767545       0.30348277       2.01061186       1.52320166 
+Zr       7.33538750       5.84347591       1.32025420      -1.53808856       1.24244232      -0.65035872 
+Zr       2.00579017       0.72342053       0.84864804      -1.65259791      -0.34245852      -0.76886897 
+Zr       7.05706350       0.94487560       1.05233738       0.39154400       0.43047349       0.70401278 
+Zr       2.29633810       6.21890853       6.65039356      -1.27792664       0.96713211      -1.19903106 
+Zr       6.91155761       5.91076906       6.36239851       1.05131850      -0.47233601      -0.41817686 
+Zr       1.38039639       0.96144416       6.15056468       5.46971024      -0.20872887      -1.49494439 
+Zr       6.90160768       0.98893998       6.47431777      -2.28365523      -2.61402325      -5.67444387 
+Zr       4.84960577       3.49011084       1.12535451      -0.76311918      -0.58648772       0.76398408 
+Zr       9.70595308       3.44029556       0.81933070      -0.82849736      -1.67079976       0.29265248 
+Zr       4.77191580       8.49914739       1.16587479       0.05227777      -1.50658919       1.36111958 
+Zr       9.40304632       8.61543334       0.81966159       0.33723499      -0.16955391      -2.39316144 
+Zr       4.17793257       3.74225823       6.33347523       0.89230848      -1.33849360      -1.12319347 
+Zr       9.53886173       3.67590204       6.21119086       0.41625412       0.68544265       0.35891352 
+Zr       4.72368491       8.71071960       5.94825505      -0.73458113       2.66541054      -1.79407977 
+Zr       9.47191253       8.28294522       6.20299744      -1.27829513      -1.62428028      -1.20137374 
+Zr       4.79042472       5.81284824       9.24095840      -2.63691182      -1.57368289       3.11736705 
+Zr       9.85597387       6.03894780       8.82731578      -2.68673148       0.71582211       1.81761642 
+Zr       4.57534386       0.72448044       8.86650694      -0.92837177       1.17257202       1.60548627 
+Zr       9.54742904       0.78849438       8.45105453       0.37263248      -1.89313435       7.12098765 
+Zr       4.10982285       5.92905903       3.54809803       3.57838218       0.57208804      -2.71985850 
+Zr       9.97451369       5.95702402       3.62534459      -1.04387865       2.81754520      -0.51385902 
+Zr       4.16477616       1.23929966       3.32738379       3.24585861      -2.82636389       2.46214587 
+Zr       9.41281906       0.88010840       3.42344316      -1.88948409      -1.29337401      -0.73729192 
+O       3.75797590       4.25915340      10.17067253      -3.22862076       0.10957745      -0.82063633 
+O       8.66638233       5.20974861       0.03333432       0.55251739      -1.89264670       0.36801356 
+O       3.30108323       9.47931195       0.20170389      -1.63093602      -0.76116724      -2.45758630 
+O       8.43936904      10.07700321      10.18673394      -2.61975493       0.85161074      -0.07284363 
+O       2.92177187       5.28764040       4.96256337       1.12559380      -1.44069043       1.31374334 
+O       8.03827231       4.31467299       5.10769975       0.02522920       1.65420252       1.26811059 
+O       3.05909790       9.85984100       5.50297027      -2.12516773       1.00732163       0.19417635 
+O       8.58507080       9.51525390       4.66411519       1.35361281       0.98579696       2.96767932 
+O       3.13280380       4.60840310       2.42091295       0.09167082      -0.92676660       0.68149510 
+O       8.43140863       5.05688742       2.81211424      -1.52543469      -2.12199412      -0.14055687 
+O       3.03918755       9.84889861       2.56875632      -1.18666439      -1.36638993       1.02067641 
+O       8.03444916       9.93997628       2.51349665      -0.31492108      -0.04276322      -2.13430849 
+O       3.04989894       4.92683841       7.87142037       3.84182345      -1.33834717      -1.65878530 
+O       8.08712476       4.51405438       7.58029458       1.24474351      -0.85743748       0.81049559 
+O       2.79752261       0.07277673       8.05103210      -0.28658850      -1.17669885      -1.77505587 
+O       7.95592901       9.27063911       7.22689466       0.32358125       2.97987109       1.28698058 
+O       6.28013206       4.45758147      10.32925185       0.11830123       1.13498501      -0.12448600 
+O       0.98649689       4.84479307      10.01940297      -0.80921271      -4.09483596      -2.43799511 
+O       5.59947078       9.52351603       9.99199441       2.41404205      -0.46908271      -1.07980162 
+O       0.49463334       9.71585539       9.77544601       2.77424249      -0.85091505      -1.59084759 
+O       5.63662727       5.34599653       4.88292445      -1.35134584      -0.69933910       0.61651933 
+O       0.59280752       4.65980858       4.82288703      -0.58644951       0.79163856       0.75849346 
+O       5.54523928       0.02531711       4.69024129       0.54222165      -0.58074654       1.31034484 
+O       0.73795441      10.14711697       4.59150621       1.19304727      -1.31416705      -1.07463807 
+O       5.87957654       4.73934146       2.47742189      -1.31539123       1.13962930      -1.53429625 
+O       0.66403315       4.75044622       2.17180394       0.18918978      -1.55696618      -0.64933700 
+O       5.57132567      10.01648601       1.99527118       0.55315455       1.26288955       0.68842590 
+O       0.44942652       9.75328226       1.85374564       1.30739610       1.29775796       2.38652591 
+O       5.49466487       4.53640162       7.83011273       0.63161690       0.48286374      -2.12052503 
+O       0.96329019       4.82879410       7.23240654      -5.38719046      -2.03711872       0.62627876 
+O       5.54429029       9.62272399       7.64632801      -0.49973408       1.37489602      -2.99741004 
+O       0.35975517       9.67600552       7.16604949       1.20139323       1.15859962      -0.07792224 
+O       2.88393747       6.47790954       9.27485079      -0.22974892       3.36179878       2.07553122 
+O       8.39502867       7.54992840       9.74790851       0.08144997      -0.61692535      -0.96833279 
+O       3.02195009       1.90061427       9.41140417      -1.02743632       1.11949669       0.80690400 
+O       8.17964898       2.35606411       9.97938897       0.89390449       0.78133157       1.60332986 
+O       3.73370130       7.87324162       4.28245143       0.55035824      -3.11048062      -0.74839117 
+O       8.50440532       7.01504731       4.79365832       1.89255288      -2.22647496      -0.00813459 
+O       2.93300046       2.22821814       4.51800859      -2.47434620       0.73560363      -0.44150047 
+O       7.61683790       1.94617442       4.72469070       1.35908307      -1.98716451       1.50326744 
+O       3.95156870       6.46850989       1.14966395      -0.95375869       1.38700711       2.18704523 
+O       8.45298559       7.48898123       2.25033132       2.02013170      -1.62567184      -2.11505661 
+O       3.37099719       1.92333597       1.69716652       0.84416871       2.37342499      -0.59277151 
+O       8.33608027       2.32060368       2.28338387       0.47000196       0.78469677      -1.37158259 
+O       3.67688956       7.55385330       7.25055177      -1.36022959       0.47648051       0.03658259 
+O       8.59778783       6.65899818       7.18313563       0.52367099       2.11881396       0.00070503 
+O       2.51135387       2.74897194       6.85127111       2.22056530      -1.83781958      -2.72889649 
+O       8.14127823       1.90493344       7.58416335      -0.26674309       1.20582284      -1.22953597 
+O       5.98731412       7.04457116       0.32595446       0.64278324       1.25896755      -1.73488624 
+O       0.67441701       7.29330560      10.12783565       0.39471185      -0.76999363       2.19734025 
+O       5.57982203       1.96464796      10.22461548       0.23249076       0.03610859      -0.13428663 
+O       0.48830259       1.84722657      10.17428253       0.01032962       2.72027220      -0.49129928 
+O       6.50216708       7.79201029       5.79310572      -0.76947248      -0.49878274      -0.15699006 
+O       1.04503443       7.55453536       5.26212819      -0.55087750      -1.72560753       0.18408496 
+O       5.16772927       2.69445984       5.01489257       0.67725828       1.01869798      -0.30169965 
+O       0.05165055       2.30989493       4.69497041       0.20547108       0.25394951       2.58864721 
+O       5.86320755       7.43976958       2.90289324      -2.99874810      -1.86175410      -1.25423077 
+O       1.32368115       6.96089095       2.61889305       1.27460817       1.52827793       0.44464217 
+O       5.82927037       2.31028221       2.48094446      -0.69819457      -1.25671476      -0.05249328 
+O       0.78014334       2.28707701       2.19356293      -1.21618814      -2.62154949      -1.31614790 
+O       5.94095355       6.93617985       8.14467634       0.73647281      -1.71279822      -3.86969746 
+O       0.84481608       7.07929438       7.72169537       1.34675779       4.31884735      -2.01209557 
+O       5.63091049       2.09189417       7.56053455      -0.85961023      -0.26981404       0.60221493 
+O       0.36360189       2.36431309       7.58484297      -0.03209655      -0.82894569      -0.78052969 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.41682 pbc="T T T"
+Zr       4.79369569       7.79922704       6.44732850      -3.46388178       0.72141148       2.70374462 
+Zr       9.59649653       8.11269245       6.59067166       2.54202144      -3.11554096       0.45860108 
+Zr       4.54421170       2.88472953       6.60563981       2.51827780      -1.27501232       0.63815070 
+Zr       9.46737285       2.78624174       6.71322076       5.23239021       1.12590513       1.35392102 
+Zr       4.66801409       7.79446006       1.47717639       0.48405171      -2.24139406      -0.85492635 
+Zr       9.73788221       8.13462119       1.51599895      -4.41417391      -2.25178462       0.66433396 
+Zr       4.58594967       2.89399227       1.43044012       2.00421840      -1.29471505       0.76980813 
+Zr       9.79664477       2.98789677       1.66546990      -3.31842463       0.13643246      -1.27401963 
+Zr       4.40907453       0.24983120       9.56019959       6.00527163       0.22183188      -1.39871511 
+Zr       9.23709697       0.23421359       9.49656518       0.30936558       3.80216022       0.35266929 
+Zr       4.34339734       5.17680671       9.38962488       3.78431061       3.07144374       0.82007141 
+Zr       9.55516175       5.36956345       9.31930681       0.83659008      -1.13724636       0.27822629 
+Zr       4.41134965       0.07414986       4.19469228      -0.10800073       3.27497733      -0.27470406 
+Zr       9.60372268       0.56559796       4.11832317       0.58674707      -1.50105488      -0.18204987 
+Zr       4.61000898       5.31528561       3.85168665       0.91777668      -0.23857675       1.23800424 
+Zr       9.62753548       5.43654992       4.10485338      -1.32812442       1.46707714       0.00135713 
+Zr       7.20679693       7.72477789       9.47212873      -2.30323133      -1.60605012       0.11667641 
+Zr       2.00418856       8.08311805       9.28966879       0.38589757      -3.82693212      -2.28001180 
+Zr       7.03338671       2.80328233       9.19670026      -1.06485132       0.43964522       2.78582552 
+Zr       2.01444270       3.09982040       9.11988834      -4.03020551      -2.14613598       3.54131394 
+Zr       7.36680760       8.08324335       4.10990637      -1.78431480      -5.30988969      -0.32094307 
+Zr       1.85849861       7.91851493       3.98263027       2.45164085       1.70038567       1.15232033 
+Zr       7.19690079       2.95720765       4.31352423      -1.42855506      -2.93815245      -2.37518724 
+Zr       2.14015476       2.94941333       4.27932431       0.60069484      -1.09695511      -0.54302990 
+Zr       7.13242064       0.29429026       6.79213318      -5.71952538       3.98078852       1.10234077 
+Zr       1.96824858       0.58440213       6.89912104       1.51996935      -0.10889851      -0.12506894 
+Zr       7.23575848       5.30644459       6.77468017      -1.57386713       1.49496645      -0.15330436 
+Zr       1.92764594       5.66930998       6.37617053       0.15845518      -0.00662966       3.31858098 
+Zr       6.89055916       0.28826560       1.78901845       1.49720428       3.23389076      -0.68749534 
+Zr       1.96136457       0.25575704       1.36228435      -1.17572944       5.23041087       2.76392798 
+Zr       7.23651053       5.41812646       1.58744058      -0.36287970      -0.53868450      -0.88607642 
+Zr       1.83149387       5.58772468       1.51965017      -1.49267172      -1.96269202      -3.55166816 
+O       5.22265699       9.31360348       7.52946987       1.73419639       1.43713949      -0.01611414 
+O       0.44218960       9.37312870       7.77516352      -0.55235090      -0.97640424       0.61773431 
+O       5.58469204       4.42925941       7.96802911       0.06419225      -1.89009734      -1.57381013 
+O       0.17670436       4.11913977       7.88925279       3.40668990      -0.36427345      -0.02465875 
+O       6.34351909       8.68956293       2.39740753      -2.12906612       0.47819462      -0.13640020 
+O       0.68173974       9.39219290       2.72255177       2.12676513       1.58805164      -1.35158476 
+O       6.04724918       4.00253972       2.57133724      -0.90154790      -1.47544014       1.58183037 
+O       0.50231187       4.33628338       2.83071499       4.15912289       0.69597559      -3.94356900 
+O       5.59791653       8.65892686      10.23824924      -1.84198907       4.47793376      -0.05511319 
+O       0.45603238       9.32446416       0.25331912       2.17613208       0.55834870      -2.78196498 
+O       5.91896560       4.22776677       0.18451105      -0.90687290      -1.96483293      -1.24098851 
+O       0.79620417       4.21625448       0.06217352      -0.21966110       0.64387941       1.25503979 
+O       5.85729306       9.05762930       4.88561149      -1.93643751       1.12415984       1.11701304 
+O       0.67471790       9.26140982       5.02397747      -2.41802776       0.42672981       2.32002009 
+O       5.85267535       3.94117686       5.26567645      -0.15734790       1.93327463       0.53313093 
+O       0.83413368       4.47014478       5.12498328       2.89311271      -1.18056267       1.88420087 
+O       7.68688787       9.57012094       8.47175923       1.29042492      -1.63334281       0.58736974 
+O       2.95613402       9.73575389       8.60551088      -4.11107821      -0.81257757      -2.70487477 
+O       8.11529902       3.89717634       7.95122238      -2.51712589       2.56353960       0.85251161 
+O       2.83562419       4.58566780       8.29699120      -0.21302013       1.42212549      -2.61867384 
+O       8.42291430       9.10866955       3.02124346       2.92975213       3.35008020       1.04300174 
+O       3.65113660       8.75344222       2.97148609      -1.46947912       0.53725986       0.80917132 
+O       8.47004544       3.96914206       3.36769687      -0.63527492       0.42049755      -3.71453040 
+O       3.52140566       3.80749327       2.82745316      -1.81894592       0.38488160       2.72377872 
+O       8.15642154       9.28549712       0.70016838       0.50334787      -0.51380262      -2.77272304 
+O       3.10697057       9.23480491       0.56117079       1.54407525      -2.57120922      -0.84018915 
+O       8.37655839       4.06868110       0.43670558       1.39203599      -0.32246472      -0.17497712 
+O       3.33455277       4.06928511       0.35115153      -1.48999652       0.51021835      -0.44414976 
+O       8.06565109       9.18043607       5.84418630       3.11387551      -2.88685438      -1.84949845 
+O       3.09808390       9.31777789       5.34284050      -0.24507286      -0.79481410       1.99436028 
+O       8.72536705       4.16881321       5.57869226      -3.12237829       1.07881854       0.43585755 
+O       3.33100175       4.18935631       5.63039769      -0.48186269       0.92190377      -0.88732596 
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+O       0.83012137       1.66416229       8.15072373      -0.84291294      -0.85664221       1.77470036 
+O       6.03676913       6.82448941       8.07867309      -0.05493595       0.12258894      -1.17310700 
+O       0.69668241       6.49318304       8.02910604       1.53383864       2.50446624      -0.82205214 
+O       5.54351779       1.49886419       3.16262882       1.73664085      -0.87191448      -0.27557077 
+O       0.40995950       2.07044790       3.40848930       1.49196285       0.14003739      -0.89478049 
+O       5.93867102       6.35990016       2.86889825      -2.76850858       1.89027567       1.71697712 
+O       0.65564999       6.93432282       2.72244195       1.74232395      -2.13629059       1.05827940 
+O       5.81430513       1.51007407       0.47754524      -0.53017238      -1.46705453       0.13397694 
+O       0.66547821       1.86016682       0.52212640       1.83893128      -3.21298738      -0.05413540 
+O       6.04277803       6.56639956       0.40338544      -0.91116765      -1.22207303      -0.05624772 
+O       0.42359136       6.66365973       0.05764068       3.01059997       2.46080340       2.02251847 
+O       5.68560317       1.34534409       5.71310300       0.57241693       0.93126827       0.65426762 
+O       0.79969626       1.61750903       5.78534057      -0.99113029       0.83356465      -2.32764597 
+O       5.86489955       6.68947752       5.39855473       1.34479006      -3.25549299      -0.75305646 
+O       0.44631287       6.84882927       5.30028155       1.61160335       0.24554364       0.69196813 
+O       8.41218067       1.72877961       7.75206878      -2.78778781      -4.63028250       3.66537432 
+O       3.05055913       2.26295562       7.70213387       0.79428073      -2.21135347      -0.28937085 
+O       8.54043615       6.47816551       7.88875218      -1.33188258       2.13934335      -0.51068218 
+O       3.10256715       7.12105585       7.80403938       0.54552749       1.02278073      -0.70837880 
+O       8.36893435       1.51232423       2.55632408      -0.39740322       0.03575491       1.21680992 
+O       3.06705940       1.40887622       2.77272216      -1.75261884      -1.22512767      -0.91014974 
+O       8.33713243       6.78033980       2.67378328       0.72690423      -0.91195532       0.04670182 
+O       3.11663378       6.28183560       2.75493538       1.48481146       1.62679633       0.52669723 
+O       8.20553640       1.67255151       0.14566770       0.94545660      -1.33257157      -1.69191514 
+O       3.32909172       1.68265978      10.30033373      -1.71262323       0.41888374       1.41629618 
+O       8.34933720       6.60031484       0.30071628       1.38064068       1.14909820      -2.31968453 
+O       3.34932633       6.57345708       0.14144017      -1.78490473       2.38967064       0.81724557 
+O       8.41577569       1.50459034       5.46714079      -1.70527838      -0.41856553      -3.01534271 
+O       3.25855414       1.72234044       5.47114045      -0.22822451      -1.17576861      -2.06866935 
+O       8.23726078       6.44006850       5.08651651      -1.20445403       1.99495705       2.66319487 
+O       3.25360434       6.74776458       5.15728382      -0.67161743      -0.11778577       0.46041504 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.17364 pbc="T T T"
+Zr       1.39188479       2.51079750       9.05945957      -1.70664979      -1.45125935       2.35618794 
+Zr       6.40025132       2.48118850       9.18280631       1.81040901      -0.26801275       2.70556739 
+Zr       1.13699757       7.73639526       9.12934483       1.41453073       2.20120437       0.65471113 
+Zr       6.13017634       7.60163595       9.20530748       5.54761262      -0.16089242       0.76081146 
+Zr       1.33286804       2.26136296       3.83894519       1.23044734       0.13907977       0.46312953 
+Zr       6.33117236       2.55493300       4.10987053       2.07244995      -0.53507422      -0.97790691 
+Zr       1.59261161       7.09974492       4.12521547      -3.93912187       3.39242178      -1.44356356 
+Zr       6.36954908       7.44112140       4.38582890       0.95143801      -1.01651148      -1.50148447 
+Zr       1.66658892       5.00219555       1.38524045      -1.44577088       2.04534029       1.86775150 
+Zr       6.25930640       5.21684251       1.80573943       0.38326103       1.19174636      -0.74426936 
+Zr       1.48731754       0.16151423       1.28023399       0.78591959      -2.10982409      -2.77377517 
+Zr       6.54304823      10.07025662       1.51352126       0.01470419      -4.42971703      -3.56015915 
+Zr       1.16883151       4.92749819       6.65710970      -3.35633986      -1.86090069       2.29211539 
+Zr       6.57440355       4.91811148       7.01391922      -2.07678422       2.87636514      -1.77976312 
+Zr       1.34774408       0.06291283       6.60924930      -2.47828295      -3.60241340      -0.52382961 
+Zr       6.88773652       9.90465954       6.61606463      -3.53111584       1.38460418       2.56127911 
+Zr       4.21543535       2.62830648       1.37476568      -1.83553079      -1.42991891      -0.33176690 
+Zr       8.91236117       2.25744731       1.64951712      -0.25407724       0.53655770      -4.75233026 
+Zr       3.84213572       7.82798583       1.25231305      -1.87985584       0.00467298       0.72983504 
+Zr       9.04460565       7.53749632       1.56425451      -0.14563546      -0.39107474       0.09502434 
+Zr       4.09275923       2.71248470       6.63167187      -0.00352763      -2.21256875      -0.47269502 
+Zr       8.94591915       2.41621737       6.65738551       0.49401721      -1.98318581       0.73404152 
+Zr       3.97953899       7.49271323       6.75644046       2.15919363       2.17425593      -2.73103593 
+Zr       8.98931240       7.14529503       6.73652040       0.25043050       1.78738606       0.09082777 
+Zr       3.39324988       5.25971838       9.17344031       3.49388466      -1.25567037       0.93336974 
+Zr       9.08174180       5.07072795       9.69190468      -1.12488314      -0.00795488      -1.08962214 
+Zr       4.03331320       0.19861669       8.86674781      -4.63347895      -1.84479080       3.20022447 
+Zr       8.96765373       9.90808269       9.17348912       0.99787255      -1.07226375      -0.18655157 
+Zr       3.79843138       4.86401470       4.28972805       1.64261395      -0.28255491      -2.44430440 
+Zr       9.10638415       4.55109350       3.99998015      -0.25072130       3.03303917      -1.05964574 
+Zr       3.70706321      10.13212251       4.14873778       1.04618146      -3.26085533      -1.61444402 
+Zr       9.07418071       9.74535193       4.02066659       3.76790700      -0.27831987      -0.03442407 
+O       2.99452239       3.90000512       0.27991693       1.87742133      -0.70106052      -2.41790912 
+O       8.06550120       3.36096561      10.29101104       0.55960692       0.78581873       0.26663399 
+O       2.67284637       8.91963815      10.28513219       1.39031423      -0.66804041      -0.35495511 
+O       8.06798221       8.38113940      10.26194006      -1.71239896       0.00567961       1.42741728 
+O       2.72267785       3.15984467       4.98802197       4.14485420       2.05765049       1.71790420 
+O       7.93360473       3.70661810       5.51854063       1.88637109       0.64774758      -3.95270642 
+O       2.80085551       8.48020670       5.34649011       1.08310262      -0.43915272      -1.01928871 
+O       7.95743715       8.84192756       5.45481901       1.06708133      -1.81047438      -1.26963623 
+O       2.76528806       3.97918576       2.58351506      -1.80676002      -1.02177815       1.79041566 
+O       7.59373458       3.90126478       2.62225253       1.78739417      -1.42489890       1.17402582 
+O       2.50713673       8.95658503       2.26814118       0.60858260       0.13335746       2.46545319 
+O       7.61441586       8.89333960       2.89505431      -0.11760813       1.46966220      -0.90348406 
+O       2.69081193       3.86532186       7.51368366      -0.91048066       3.24027645       0.98293180 
+O       7.45048669       3.47722009       7.56899670      -0.31415966      -2.69701440       4.67144141 
+O       2.33757055       9.24908071       7.88204957       3.08265731      -0.35352793       0.94898375 
+O       7.72692305       8.34599515       7.92366920      -1.37586459       1.72566277      -0.45792911 
+O       5.60901767       3.62625410       0.59846207       2.32056699      -0.94175423      -1.55119525 
+O       0.94464162       4.31409346      10.09958766      -2.29051707      -0.41368528      -1.14632931 
+O       5.24744321       8.71772503       0.13766617       0.54921238       1.52287583       0.90418777 
+O       0.23337956       9.24034640      10.37107408       1.65492447      -1.13925167       1.48053447 
+O       5.50630983       3.82632790       5.36755154      -2.82932829      -0.58805910       1.14185381 
+O       0.54475873       3.61776424       5.07351193      -2.56470119      -0.05039125       0.18809439 
+O       5.48152715       8.77613252       5.51459017      -1.09911298      -0.08738589      -0.91802929 
+O       0.32943860       8.59650453       5.51032113       0.13075352      -0.10608035      -3.00135112 
+O       4.98906666       3.85024206       2.76365820       1.96306033      -1.47129267       2.67319259 
+O       0.24002308       3.45799511       2.40358932      -0.58092663      -0.39037155       1.12770923 
+O       4.81099621       8.71742799       2.91987624       1.64450535       0.38785048      -0.08709132 
+O       0.29826567       8.47015482       2.75388408      -2.01424812      -0.34237557       1.30300293 
+O       4.93941240       3.71415841       8.53254696       0.14389312      -0.11482582      -2.40330160 
+O       0.03964536       3.51153701       7.89160347      -0.83317360       0.07088541      -1.55895417 
+O       5.08545316       8.78887375       7.81482250      -0.34665870      -0.50318283       1.98098193 
+O       0.05272461       8.69780149       7.67395045      -1.38280890      -2.04644573       2.66726821 
+O       2.43646592       6.54327856      10.35586941       0.81867612      -0.97716240       0.79135077 
+O       7.78874101       6.21563877       0.60992234      -1.45285024      -3.09623450      -0.98509220 
+O       2.60491002       1.25643247      10.35310860       0.50988925       1.30325337      -0.08699994 
+O       7.82529851       0.78425553       0.15811656      -1.73555357       1.19392068       3.75507045 
+O       2.32892046       5.70546344       5.42501634       2.94435153       2.47230722      -2.48797566 
+O       7.48354047       6.00975349       5.62595741       0.69128813       3.38961360      -1.42629750 
+O       2.45144748       0.98774863       5.34342070      -0.04323147      -0.27663481      -1.41513784 
+O       6.94960367       1.66622107       5.82365331       2.80626153      -2.07323456       1.07246638 
+O       3.05658868       6.54342029       2.86072345      -2.08307281      -1.13972697       0.50391091 
+O       7.95717060       6.49919833       3.01806395      -1.45393911      -1.19150405       1.51856789 
+O       3.03527438       1.28428229       2.82818773      -1.35458389       0.77704459      -0.71520140 
+O       8.19605173       1.60876316       3.28633440      -0.60178089      -1.56631213       1.50386238 
+O       2.62496271       6.80309379       7.81796422      -1.75712623      -2.85434934       1.75799768 
+O       7.91643964       5.99329438       8.14773024       0.57220788      -0.66727931       1.24450070 
+O       2.75943354       1.69586329       7.81414052       1.63849164      -2.79285889      -0.50943080 
+O       7.94162135       0.99988362       8.16551787      -1.97127624       1.94104577      -2.98855510 
+O       4.94086312       5.98991941       0.34978484      -0.44159810       2.12345526      -0.34227364 
+O       0.08266831       6.54636480       0.15347835      -0.34165490       0.49021739       1.31632081 
+O       5.20310893       1.09020392      10.37097857       0.15347899       0.91952435       0.92642168 
+O      10.15009297       1.66937459      10.28283326       1.05636609       0.04780747       1.59849682 
+O       5.08121220       6.04769293       5.87603117      -2.67677952       1.87348004      -1.31094493 
+O       9.94472304       5.99514301       5.17915166       0.67203706       0.63684407       2.18656933 
+O       5.00753799       1.20004825       4.84510575      -1.75524353       1.00534439       0.85541379 
+O       9.88731782       1.10446970       5.34075184       0.14529726      -0.07388977      -0.94460935 
+O       5.24887072       6.11031993       3.42829758       2.42574923       0.52514825      -1.04677982 
+O       0.27022659       5.91993259       2.79942186       1.55706210      -0.36213963      -0.51628098 
+O       5.85671059       1.25810994       2.52565716      -2.39964893       3.69014607       1.47085515 
+O       0.29267532       0.73085182       2.73359133       0.09004194       2.56274575      -0.09097311 
+O       5.31755779       6.20849561       8.15104874      -2.93125381      -0.62627916       0.31766395 
+O       0.23142826       5.98680017       8.15149727       0.59969115       1.40628130      -2.66314080 
+O       5.41038221       1.08823648       7.93867154       0.88994375       2.33394482      -3.51314036 
+O       0.23033955       0.90285441       7.90852232       0.31210749       2.95615334       0.93018820 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.54457 pbc="T T T"
+Zr       5.42534496       9.33642717       6.46370025       0.29567735      -0.34196166      -2.31632891 
+Zr       0.11402649       9.24308035       6.36106813      -0.63309941       1.47487545      -0.27244975 
+Zr       5.30751318       3.99955106       5.89031669      -1.22975467      -0.40097527       0.89450730 
+Zr       0.08234986       4.15814301       6.22899841      -1.86583486       2.50953064       0.09588546 
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+O       8.73642857       0.47595600       9.52822832       2.95922017       2.80640317       2.70688303 
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+O       3.84578213       2.88590505      10.11408373       0.36287822       0.65483737      -1.42120335 
+O       9.13876579       8.04575551      10.04010593       1.85071525      -2.16888867       1.97213475 
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+O       3.67636654       2.85089651       4.79100981       1.85610007      -2.38263251       1.55059018 
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+O       3.96750061       7.68428364       4.45460765      -1.63560114       1.63189984       0.87597133 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.45061 pbc="T T T"
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+O       6.99737529       6.39836193       4.38073863       1.78618852      -0.81450814      -0.04559613 
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+O       9.77065489       8.61397034       1.82893234      -2.39614042      -1.44271108       2.13458293 
+O       4.67565676       8.24289876       1.59129012      -2.44997207       1.46813827      -0.11807421 
+O       9.25488532       3.25113728       9.52186740      -3.37897085       1.61610049       0.88823814 
+O       4.05528593       3.24113564       9.42561918      -1.08165632      -0.26839644       2.24763213 
+O       8.78755738       8.29159768       9.80077035       2.63800388      -0.22878309       0.23104492 
+O       3.78035490       8.09593046       9.51819920      -0.46725642       2.04969845      -0.52792780 
+O       9.37551058       3.02304777       4.32810380      -0.99498474      -1.20970593       0.23223097 
+O       4.48752057       3.50775185       4.26741619      -2.97563221      -0.16745691       0.76828947 
+O       9.33661193       7.87436094       4.23567756      -1.05833493       1.41842453       0.50786634 
+O       4.20915200       8.59192504       4.31414652       0.46559777      -1.66746807       0.45536004 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290107.65841 pbc="T T T"
+Zr       2.36211008       4.57983057       8.09346519      -1.65335346       2.14860941       1.27532753 
+Zr       7.57304058       4.47842170       8.21249950       2.05517970       0.98645525       0.41960076 
+Zr       2.85338902       9.46582730       8.36362057      -2.10317323       0.90008890       0.52646749 
+Zr       7.98359795       9.70839838       8.28693451      -3.96050073      -1.92755443      -2.06731843 
+Zr       2.70446890       4.71647967       3.34594282       0.43612551       2.23075832      -1.92329570 
+Zr       7.69970097       4.80278889       3.11195151       1.20908076       0.61473671       2.14566445 
+Zr       2.72399456       9.64920160       3.18919231       0.29086496       2.30469497      -3.24372865 
+Zr       7.70973526       9.73826941       3.30434451      -1.53459574      -2.81375516       0.04308048 
+Zr       2.46240799       7.17534900       0.45816680      -0.96350037       1.61820455       0.38720218 
+Zr       7.68164899       6.96337934       0.48391218       1.86631255       0.39953541       0.57230759 
+Zr       2.83485874       2.00114787       0.55333311      -2.10025507      -2.28380693      -2.39799069 
+Zr       7.82537874       2.00553942       0.41631431      -1.12056802       1.92906387      -0.45842772 
+Zr       2.04975663       6.90347374       5.82809592       4.53141806       4.29170780      -0.76435854 
+Zr       7.33252862       7.04425390       5.80335712       2.58145689      -0.06803320      -0.42688942 
+Zr       2.50152093       2.01711369       5.84786521      -0.38742593      -1.95870142      -1.85956375 
+Zr       7.43422402       2.17627832       5.83588568      -1.00555253      -5.61450890       1.34905421 
+Zr       5.12346880       4.63633878       0.05249952       0.83512826      -0.11554842       5.40680182 
+Zr       0.46085084       4.57034533       0.61085933      -0.76482920       1.00029741      -2.03167870 
+Zr       5.30355432       9.40488630       0.62839335      -2.05458337       3.23588150      -1.35252431 
+Zr      10.10181068       9.93141259       0.60393135       4.75516239      -4.93783204       4.94538530 
+Zr       5.04126328       4.29713988       5.58725513       1.86488857       2.65572613      -2.03195065 
+Zr      10.12031560       4.55439181       5.57745395      -0.20055257      -0.95776755      -2.25608715 
+Zr       4.84759770       9.62675015       5.82047670       2.77673367       1.32224409      -0.47007601 
+Zr       0.14094958       9.73409917       5.49255827       0.58087273      -2.88565172       2.76643704 
+Zr       5.14433689       7.04546081       8.21166436      -1.03211465       2.95663603      -0.68277749 
+Zr       9.97329598       7.09894350       8.43776445       0.44978748      -0.02470254      -0.99942839 
+Zr       4.88904645       1.93814455       8.41700861       2.40977590      -2.96791157      -1.94895259 
+Zr       0.18900505       2.06713442       8.32617713       1.87060572      -2.27572632      -0.24491429 
+Zr       5.13046989       7.29035466       2.93604969      -2.30963406      -3.79379494       3.61638900 
+Zr       0.06049471       7.35158936       3.03911442      -0.25202008       0.15417993      -1.18937912 
+Zr       5.57606682       2.07175410       2.75987962      -4.22593250       1.42850625       4.91882462 
+Zr       0.41172100       2.07778032       2.86372967      -0.88087183       0.64872578       0.02393034 
+O       3.64207224       5.74877988      10.07130107       0.62094927      -0.98112735      -3.02238612 
+O       9.06832407       5.76798689       9.64537179      -2.63611545      -1.16279709       2.22031684 
+O       4.22506384       0.60228713       9.76284580      -1.18865226       1.67629189      -0.53112414 
+O       9.29855023       0.45331619       9.53563481      -3.19350839       4.09693139      -2.69053682 
+O       3.64929115       5.66683405       4.92327743      -0.84499411       0.75159464       0.05817945 
+O       8.99626370       5.81054484       4.85313210      -4.10842702       2.10954578      -2.04456679 
+O       3.49321522       0.75295206       4.53636392       0.66802859       1.18191662       2.50160823 
+O       8.77585279       0.38360857       4.66652402      -0.75653606       4.06971414       0.75882592 
+O       3.70366594       5.84364175       2.00210773       3.01367194       1.83028193      -0.14237200 
+O       8.85402846       6.06123348       2.02307875       0.51016386      -0.10252303       0.03031789 
+O       4.00921869       1.00768272       2.05797298      -0.86678090      -0.67729017       0.71574356 
+O       8.89965580       0.71158569       1.97835119       2.07647719       2.93983011      -1.63216236 
+O       3.47278509       6.07994054       7.32677847       0.28147171      -1.80847887       1.18093482 
+O       8.45708887       5.96221633       7.26903790       1.65718832       1.49241171       0.22010630 
+O       3.78493183       0.67850729       7.13967240      -1.06189025       1.12110944      -0.09953134 
+O       8.73840052       0.93741973       7.14208929       2.02100143       1.45594190      -0.09436388 
+O       6.25414758       5.84425456       9.37166296       1.59123538       0.22405834       0.75525584 
+O       1.21201529       5.90407825       9.60491482       2.09914827       0.00234280      -1.66622694 
+O       6.64565869       0.88754825       9.29185272       2.21126268       0.85549196       2.34117203 
+O       1.52889568       0.76320158       9.66656183      -0.24466988       0.52181409      -2.92002580 
+O       6.12021214       5.68024797       4.38360966       1.24344325       1.65141612      -1.17770952 
+O       1.22426526       5.97319256       4.16790099      -0.56659149      -0.94011303       1.96672019 
+O       6.29169003       0.74863106       4.59782428      -0.22151879       0.38637831      -3.67823720 
+O       1.02045559       0.61874933       4.03048281       0.23902797       2.06409528      -0.22671878 
+O       6.55792911       5.61632907       1.60577739      -2.82901303       1.11162011      -1.72845523 
+O       1.29527744       6.01073829       1.86180290       0.03081437      -0.22536972      -0.54460758 
+O       6.37609305       0.77633727       1.62074660       4.03671942      -1.33323275      -1.74208923 
+O       1.73007393       0.70328856       1.49746512      -3.14559706      -0.59078291       3.53764040 
+O       6.24778791       5.76199112       6.88435904      -2.53562133      -0.01311481      -0.85250607 
+O       1.05844736       5.75170381       6.94747607      -1.48231724       0.34592526       0.71643004 
+O       6.20880298       0.72389135       6.94926561       0.12912168       1.86955085      -0.18438183 
+O       1.24447107       0.77164718       6.81359435      -0.15808225       1.58433623       0.24105210 
+O       3.95100816       8.49376586       9.71690731       0.65713550      -3.57792509      -1.52633013 
+O       8.78970116       8.18521016       9.61922940       1.50152154       1.62685554      -0.85414072 
+O       3.25562883       3.04264281       8.71725521       4.44683230      -2.23967434       2.89923707 
+O       9.06284890       3.20780852       9.14432560      -1.91054354      -0.66441030       0.18144598 
+O       4.19583719       8.58273355       4.16683827      -0.00310794      -0.94500207       0.25718579 
+O       9.19443777       8.27164217       4.47049160      -0.67214480      -0.26976048      -0.85337185 
+O       4.32891497       3.64670806       3.71033707       0.66081161      -1.29477430       0.00073701 
+O       9.52380463       3.27790002       4.04897269      -2.15974890      -0.05328330      -0.18455554 
+O       3.69622872       8.70909760       1.58408229       0.78975835      -2.80230490       1.14255746 
+O       8.74706538       8.46605139       1.75131990       0.65345220       0.31176288       0.06011782 
+O       4.54929942       2.86375229       0.78300467       3.43454316       3.45378044      -0.30396482 
+O       9.25788161       3.54096129       1.41104446      -2.28944139      -3.31942967       0.79150019 
+O       3.96842000       8.21154957       6.98628192      -0.72212529       1.23703702      -0.97523982 
+O       9.20841801       8.41580182       7.01030141      -1.58106168       0.88338775       0.52067346 
+O       3.86194574       3.13379052       6.63492738      -1.01281529       0.36888720      -0.93736730 
+O       8.60082820       3.66966554       6.44679652       0.48480267       0.15018337       1.01626875 
+O       6.48316184       8.44096400       9.84899847       0.43631113      -2.00764082      -0.79747467 
+O       1.50388321       8.25648167       9.18429851      -1.51420924      -0.86020762       2.71741149 
+O       6.79908086       3.50691507       9.83729886      -1.40687667      -0.65639957       1.02733274 
+O       1.35402310       3.31824484       9.51896335      -1.84363070       0.90386610       1.74318566 
+O       6.57863003       8.29128457       4.42249039       0.13927287      -0.06237055       1.10892386 
+O       1.61522863       8.42413549       4.10453387      -1.86010967      -2.87684378       3.75623388 
+O       6.53587215       3.28489885       4.50047573       0.10018665       0.46358410       0.54810868 
+O       1.82931193       3.34753666       4.36634900      -1.53452602      -2.83252299       1.82843523 
+O       6.36665733       8.33872666       2.04819571       1.19717306       0.94514118      -2.53626410 
+O       1.16820825       8.54365722       1.63547984      -0.27168690      -1.36163572      -0.86665532 
+O       6.91013979       3.29061455       2.15458924       0.33109995      -2.87847300      -3.09604466 
+O       1.62634306       3.16695335       1.75227202       1.63379695       1.37965554       0.42196895 
+O       6.29486987       8.59797175       7.24967228       1.12110485      -3.47288290      -0.52590113 
+O       1.48357842       8.65774653       6.93888127      -0.05218250      -2.69870275      -2.67271157 
+O       6.17031070       3.21160284       7.44283970       0.55242999       0.74731023      -1.72137268 
+O       0.99015851       3.30913615       6.73521085       2.14063815      -1.30573351       3.51663706 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.10037 pbc="T T T"
+Zr       9.77547920       0.41037546      10.29252171       2.07786418      -2.81131668       0.33439111 
+Zr       5.16725481       0.08952841      10.36184988       0.40475064       1.87932600      -0.68530958 
+Zr       0.37890334       5.27288942      10.09771372      -3.26596916       2.78215080       1.94542924 
+Zr       5.27353043       5.36337490      10.05186556       0.36432428      -3.06043990       1.82200176 
+Zr       0.14795293       0.25708061       5.08409319       0.85975733      -1.82345655       0.94912607 
+Zr       5.19740773      10.01503140       5.14888524      -2.73066447       1.76922749      -0.24927524 
+Zr       0.35365653       5.39422209       5.80812000      -2.59818995      -1.42773213      -2.81468378 
+Zr       5.14330660       4.88753317       5.27497106      -1.10103520       3.19402564      -0.98002926 
+Zr       0.10243825       2.55534032       2.27062073       0.65153832       2.80478982       4.03295075 
+Zr       5.27557348       2.61291910       2.43096899       0.72819041       2.29283270      -3.29037230 
+Zr      10.10701234       7.57802484       2.92521887       2.49221064       0.44672143      -1.67017783 
+Zr       4.90782543       7.43282253       2.42620611       1.61308898       1.27545885      -0.91642672 
+Zr       0.14606678       2.34954382       7.66434116       0.97314183       1.86068318       2.32984573 
+Zr       5.10015409       2.73036682       7.63657824      -0.31404923      -0.83714049       0.76612177 
+Zr       9.67078289       8.37116858       7.88670075      -0.55274700      -2.54079151      -0.30080012 
+Zr       5.30932945       7.79948696       7.85784393      -1.27257273      -2.70160071      -1.43014906 
+Zr       2.73933955      10.06436046       2.51795345      -0.52250184      -0.53825708      -0.71130860 
+Zr       7.80417478       0.05418486       2.56468920      -1.53191670       0.15459678      -0.88926735 
+Zr       2.43451849       5.12870293       3.01873075      -2.05767449       0.36303677      -2.17728155 
+Zr       7.95772386       5.32984898       2.34187136      -1.37748956      -2.71935475      -0.11438973 
+Zr       2.53570681       0.15133603       7.69272323       1.49549664       1.27976089       0.31245612 
+Zr       7.46894401       0.48725629       7.16291064       1.87857569      -1.65958863       3.33189567 
+Zr       2.70717325       5.32248226       7.96444134       0.05691917      -3.04831048       0.88956852 
+Zr       7.98653549       5.09450008       7.71481115      -1.91604306       0.62009608      -0.63264114 
+Zr       2.67815139       2.47090784       0.08123876       1.49987505       0.05499175       0.04012759 
+Zr       7.72079570       2.94587432      10.24366804      -3.14666996       0.79440027       1.57153274 
+Zr       2.68476752       7.75229130       0.08737633      -2.71977893      -2.00054341       1.57461656 
+Zr       7.57033284       7.83314370       0.08801869       2.96418489       1.79675908      -1.85864326 
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+Zr       7.73374774       2.83345429       4.68374722       2.54784128       1.09198079       1.16411000 
+Zr       2.68315694       7.55251821       5.47679326      -1.16342471      -0.11156877      -2.54376046 
+Zr       7.44959729       7.41215553       4.92262261       0.69517300       2.57215411       2.68931703 
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+O       6.44100139       1.35770606       0.77463252       0.26395680       2.32588753       1.45830550 
+O       0.95268809       5.94663640       1.69535740       1.52508495      -0.88581693      -0.66221855 
+O       6.19774897       6.81446114       0.85701023      -1.43488196      -1.84665695       2.32724510 
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+O       0.99979914       6.99667864       6.84735473       1.68195284      -0.70273734      -1.97031667 
+O       5.82439868       6.75355089       5.97834757       0.34329755      -0.27955784       0.17659104 
+O       1.76479197       1.26238632       3.67152348      -1.90656804      -2.10159357      -0.57369651 
+O       6.97121877       1.74138480       3.28085178      -1.02557245      -2.00293357      -0.68772878 
+O       1.38209846       6.39266052       4.21285172      -0.27129565       1.54467892       0.51650080 
+O       6.46868768       6.36570209       3.65625919      -1.21007310       0.52703700      -2.35373511 
+O       1.28860256       1.16561685       9.13178836      -0.69193250       1.40592511      -1.85574667 
+O       6.23800609       1.26330577       8.65367538       0.17867959      -0.33382218      -1.19426013 
+O       1.63137942       6.61621788       9.09815677      -0.02497770      -2.02878638       1.41975596 
+O       6.62304911       6.32732442       8.73888800      -0.52128650       1.11994406      -0.14319913 
+O       3.82290655       1.37569703       1.30287079       1.00183776      -2.43724389       2.96825286 
+O       8.82970767       1.62369758       1.33957289      -1.68548453      -0.95507767      -0.86222278 
+O       3.79198632       6.13647333       1.27600028      -0.39683005       1.02628262      -0.50633679 
+O       9.00870685       6.75994758       1.35408053      -1.44622004       0.76924637       1.27962696 
+O       3.78115389       1.34561075       6.36123482       0.70612226      -1.40442088       0.23092796 
+O       8.87747611       1.82481242       6.44010661      -0.82508739      -1.37273773      -0.76045994 
+O       3.58940582       5.96829039       6.36517822      -0.75823421       2.26224339      -0.60936429 
+O       8.43920491       6.89792384       6.59884729       1.19055887      -1.29179873       1.52322832 
+O       4.46486992       1.47844824       3.84983479      -0.91075860      -0.59741073       0.56554467 
+O       9.45618000       1.55944543       3.90499418      -1.45474955       0.86165421      -0.48487342 
+O       3.80733310       6.52096179       3.74001646      -0.52223833       0.29707647       2.11352330 
+O       8.95852972       6.34461964       4.07644950       1.11759676       0.27515077      -0.87463088 
+O       3.83231804       1.05957293       9.12667378      -0.81752500       3.00962696      -1.04054999 
+O       8.85190018       1.81447252       9.18042123       2.43163236      -3.26584276      -3.14400097 
+O       3.99970148       6.50349840       8.93204781       1.02824223       1.68043033       0.75719918 
+O       9.23369624       6.83672168       9.21685513      -1.20290059      -2.60671804      -0.60367147 
+O       1.97815088       3.31255469       2.09489053       1.56885202       1.28163043      -1.73752388 
+O       6.60918916       4.38116978       0.96674748       1.05000440      -0.22218937       1.34074458 
+O       1.71018746       8.41872869       1.84188679      -0.41625150       0.45055356       0.21859719 
+O       6.45923243       9.06595482       1.33580408       0.90149942       0.44511072       2.83559658 
+O       0.96958989       4.14891915       7.32139708       1.24725789       1.87377400      -2.30352601 
+O       6.40743555       4.08793584       6.40589412       0.87383188      -1.04604618       0.81183975 
+O       0.77045768       9.58593393       7.00694744       1.66547901       1.19144628       0.49806652 
+O       6.14065935       9.08059469       6.65008801       1.28822837       1.41225854       0.72627567 
+O       0.93257181       4.06509484       4.17848434       2.67582233      -0.71976165       1.63519249 
+O       6.52702392       3.95527917       3.54920369      -2.06222414       1.32335495       1.46519324 
+O       1.56246329       8.97551333       4.46858259      -0.93250587       0.66748296      -0.63000531 
+O       6.78923512       9.22288462       4.29874097      -1.27330120       0.43321797      -1.84164109 
+O       1.62061239       3.88576051       9.62711196       0.25071362       0.31572676      -0.20855723 
+O       6.51584542       3.78920694       8.78114928       1.04500355       0.48421137       0.45143916 
+O       0.48047548       8.71696858       9.65028311       0.33083204       2.15181483       0.21502836 
+O       5.74501076       8.52674093       9.54837777       0.80914870       0.46691852      -0.35732555 
+O       4.44626140       3.67195334       0.64455755      -0.77437615      -1.54374823       3.62335034 
+O       9.08713797       4.09268249       0.77464681       2.11516039       0.13223955       0.86681802 
+O       4.05132594       8.99258281       1.16976401      -1.48706238      -1.89327327       0.51829989 
+O       8.83727292       9.19143945       1.18951865       1.39091334      -0.41063402      -1.13590744 
+O       3.74874715       3.77958815       6.37054832       0.53349703      -0.97965579      -0.35617885 
+O       8.68470233       4.30994346       5.90306567       1.46387927       1.34891777       0.93067492 
+O       3.69522472       9.03020917       6.41448897       0.75868373      -0.74776941       0.82796112 
+O       8.80166536       9.39765254       5.97261844      -1.51438761       0.17855128       2.76604904 
+O       4.01856585       4.03158172       3.81158168      -1.64452857      -2.31998762      -1.66159883 
+O       8.94582868       3.80561782       3.22734795      -0.90898054       0.19091123       0.10189110 
+O       4.14025225       9.10770735       3.64925781       0.67520245      -0.84293605       1.65375921 
+O       9.03522092       9.21261387       3.72737728       2.58428911      -2.49716477      -1.74039177 
+O       4.12920208       4.01354979       9.02026393      -2.71357871      -0.20141067      -4.85903934 
+O       9.27083859       4.01902216       8.72406164      -0.40180897       0.81107277       0.06593393 
+O       3.21913461       8.98441129       9.23491483       0.70727267       1.39812816      -3.65822829 
+O       8.03232477       9.33983394       8.74517916       1.37019794      -0.31281983       0.33902446 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.74324 pbc="T T T"
+Zr       2.18363049       3.47072682       8.71789359      -0.17004064       2.23560507       0.08659318 
+Zr       6.86362490       3.26786907       8.66309543       3.62200628       5.20362619       2.99148635 
+Zr       2.21309884       8.77285519       8.80330137      -1.57367881      -2.11047704      -1.37371988 
+Zr       7.23026806       8.70172922       8.70046662      -2.30197450      -3.15429446       1.81852052 
+Zr       1.86720812       3.93471341       3.56588714      -2.10598096      -2.79944393      -0.75582342 
+Zr       7.36332057       3.43584281       3.66823947       1.53205868       0.25880050      -0.02519743 
+Zr       2.04562852       9.00314230       3.56524444       1.40466285      -4.25319575       0.47502926 
+Zr       7.12511786       8.81982704       3.49702081       6.53323615       3.27899764       5.01930479 
+Zr       2.11734916       5.91969532       0.87316195       1.01841852       2.10131416      -1.76222101 
+Zr       7.31567957       6.17875235       1.36746252       0.82003343      -1.83828431      -4.06529573 
+Zr       2.02650325       1.05937886       1.02065617      -1.64785238       1.06003011      -1.83799144 
+Zr       6.75132659       0.85981317       0.96066487       3.91745041       0.06139030       2.04556299 
+Zr       1.87245878       6.29381407       6.32560144       3.36391116      -3.28569306       2.21398308 
+Zr       7.19087464       5.97689422       5.91925563       0.05811057       4.12069907       3.57733613 
+Zr       2.06758276       0.98773113       6.03822436      -2.03201066       4.14801876       0.96043433 
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+Zr       4.72846691       3.64146140       1.07359129       0.59056959       2.34784726      -1.17796889 
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+Zr       4.61260976       8.48426121       1.11279255       0.08209471      -1.91751187      -2.18736496 
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+Zr       9.62105589       3.52633575       6.65754292      -1.72510208      -0.26081363      -4.17598655 
+Zr       4.55001497       8.74152337       5.87135398      -0.87005410      -0.94566219       0.45396037 
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+Zr       4.90003500       6.05405865       8.79928587      -2.87304369      -2.71024348       4.60034455 
+Zr       9.60857709       6.07812563       9.01523030       0.38483012      -1.52930776      -0.66935305 
+Zr       4.50318229       0.88222112       8.81506867      -0.60399356       3.04161793      -1.55488066 
+Zr       9.43288106       0.99717001       8.58706939       1.22986986      -0.59443547       0.16467730 
+Zr       4.61720887       5.99151278       3.54562094      -1.25384200       1.49608592       1.92109950 
+Zr      10.06996954       6.44012183       3.14357270      -2.33239776      -0.89035043       2.34932561 
+Zr       4.46100869       1.10432534       3.41884063       0.99062150       0.82852545       0.42145092 
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+O       3.49418197       4.88989229      10.22973475       1.19667756      -0.43282887       0.09008248 
+O       8.92373458       5.03936698       0.45588146      -1.51710374       1.94641232      -1.64531657 
+O       3.16239719       0.07327808       9.97199715       0.32465908      -2.88828464       3.35991880 
+O       8.31340242      10.04750133      10.25330065      -1.35332624       0.51481321      -2.93885729 
+O       2.92898048       4.98569944       4.89575810       3.00303862       1.57208803       0.95714991 
+O       7.97406582       4.30828652       5.59175388       1.47027459      -2.63851609      -1.99276703 
+O       3.57831620       0.21088307       4.90746499      -0.37889888      -2.75952504       1.39552366 
+O       8.94772620       9.67685507       4.73000803       0.45035337      -1.02708095       0.24652531 
+O       3.52419723       4.60131467       2.42077062      -1.66079764       1.12530177       1.77623934 
+O       8.55465049       5.04036140       2.80374632      -1.48337153      -1.45738941       0.94510444 
+O       3.43482809       9.60521528       2.45067139      -1.03561317       2.66588364      -1.17873258 
+O       8.34456272      10.02691522       2.22489606      -0.84189400      -0.25323243      -0.29717423 
+O       3.33951246       5.29195951       7.78826789      -1.87842699      -1.11491013      -1.40937153 
+O       8.51252394       4.52319481       8.12630610      -1.08710577       0.40664976       1.04793599 
+O       2.92111363       0.22827008       7.60909266       1.53026706      -1.35788687       0.50672180 
+O       8.06634531       9.97311266       7.52860232       1.66874684      -0.36141359      -0.49997607 
+O       6.14820632       4.62942161      10.18986064       0.06886038       2.08109669      -0.75786838 
+O       1.05720460       5.03134564       9.82723395      -0.19295683      -0.56107936      -0.93770618 
+O       5.73897147       9.93711193       9.85195536       0.30981714      -0.59074541       0.60109302 
+O       0.79984153      10.03421712       9.72627689      -1.74442635       0.71388600      -0.30874274 
+O       5.72198686       4.95902646       5.14677356      -1.65090907      -1.72800777      -3.35573921 
+O       0.61211484       4.82093388       4.66784298      -1.35097510       1.78466575      -0.32450188 
+O       5.94567057       9.90007326       4.54338626       0.09593976      -0.13134380       1.00943911 
+O       1.36243819       0.45442212       4.26826752      -2.32773793       1.62375546       0.15552571 
+O       5.97237951       5.11086021       2.39363312      -0.11330363      -2.24722444       0.18348511 
+O       0.81686104       4.92289848       1.96319250      -0.04566400      -1.35381718       1.19507035 
+O       5.72102263       9.82804959       2.31579855      -0.26585359       2.48138517      -3.57366670 
+O       0.85903959       9.82441992       2.17750983      -0.77983693      -0.11332113      -2.68969518 
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+O       5.49076901      10.02014947       7.17128685      -0.42999877      -0.38386667       2.24964509 
+O       0.49804000      10.08072446       6.68447916      -0.38188276      -1.57042800       1.12846791 
+O       3.63373119       7.72008787       9.51953951      -0.42881048       0.23209612       2.56211873 
+O       8.37428099       7.57207634       9.85821406       0.44481914      -0.18675785      -1.06384062 
+O       3.25132777       2.32116150       9.87978203       1.39130469       0.91316296      -1.58108150 
+O       8.42143915       2.23034792       9.69628560       0.02228391       0.81545987       0.34465780 
+O       3.44055734       7.68736753       4.55169177      -1.04199203      -0.18622881      -0.53950699 
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+O       3.07376873       2.60358722       4.46233218       0.89929776      -1.30683947      -0.53546388 
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+O       3.56549143       2.10419210       1.75685249      -0.32643204      -2.28511166       2.32559059 
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+O       3.05414874       2.68473871       7.03595022      -0.70599841       0.10013100       0.16414559 
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+O       0.78704413       2.30063216       2.18267694       0.57431484       0.53431635       0.91496713 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290107.36319 pbc="T T T"
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+O       9.06567697       1.90874255       3.66246846      -2.04949184      -1.56432746       2.01697277 
+O       4.11858006       7.16589575       4.03296452       0.72301445       0.01507827       0.16545313 
+O       9.23155677       6.94160930       3.45960195       0.37975789       1.08671538      -1.01294800 
+O       4.46291922       2.18922926       9.18560317       0.42425420      -0.04819088      -0.46699620 
+O       9.13867894       1.76497419       9.20458924       0.32512651      -0.46889012      -1.97118560 
+O       4.70998754       7.55751841       9.19075098      -3.11590895       0.02172297      -0.09870788 
+O       9.51285887       6.80158331       8.53765612      -0.93140003      -1.63027862      -1.20749135 
+O       1.66379530       4.60935285       1.43467199      -0.88698150       0.59302276      -1.79033687 
+O       6.50727524       4.58912702       0.79312911       1.34425860      -3.79310180       2.46887106 
+O       1.50313613       9.53624703       1.19278633       2.29539660       3.23843311      -1.10155912 
+O       6.16664450       9.54172052       1.18460930       2.81803213       3.12875139      -1.19998033 
+O       1.63021337       4.43071312       6.32808280       0.25315030      -1.13064226      -1.09901606 
+O       6.66991769       4.49348634       6.29946308       0.93931810      -0.96505236      -0.48740167 
+O       1.92945587       9.22343152       6.49736574       0.44535238       3.37354395      -1.38923220 
+O       6.64888606       9.68313346       6.45765086       0.70144783      -1.28657205      -0.70873192 
+O       1.85810157       4.90629254       3.65517229       1.48582426      -1.78592979       2.60164197 
+O       6.59706421       3.84506369       3.86041376       2.28445373       0.82004839       0.72161608 
+O       1.76801673       9.78023479       3.88647000      -0.60421774       0.85682087      -1.68480471 
+O       6.63529093       9.07597320       3.75966646       2.13194885       2.56222427       2.74506694 
+O       1.64910348       4.61766319       8.76812715       1.87369928       0.26927049      -0.22893856 
+O       6.91013371       4.08513841       8.59010455      -1.44606500       1.90308642       0.07907426 
+O       1.62312814       9.82569286       8.84930310      -0.09920459      -1.07312501       1.80695943 
+O       6.72898773       9.33129958       9.10934678       0.41317653       1.92503058      -0.34482646 
+O       3.86364916       5.09702494       0.84665516       1.57266476       0.54828652      -0.79179096 
+O       9.24429691       4.17988186       0.70414918      -2.01574465       1.37740504      -0.15590433 
+O       3.79293034      10.13894024       0.70744050       0.09706814       0.41416645      -0.94598622 
+O       8.93515835       9.35846575       0.93186861       0.52565883       0.57384639       0.21771547 
+O       4.11230124       4.68425028       5.72086705      -1.54861014      -3.29176889       1.81814130 
+O       9.20759478       4.57251040       6.20710749       0.97794667       0.94189125       0.38302972 
+O       4.31005624       9.53039477       6.04711664       0.29636472       0.17703739      -0.02166649 
+O       9.24718081       9.51932666       6.19037725       0.93277712       0.25488011      -1.55365574 
+O       4.43481904       4.62108399       3.43402052      -2.55593469       0.92573891      -0.22815615 
+O       9.56768551       4.52850540       3.54722049      -1.70808390      -1.28922554       0.92982136 
+O       4.09001370       9.60317198       3.11906657       1.19718942      -1.69191095       2.06139397 
+O       9.24662169       9.28760537       3.33118137      -0.21682124       1.74407794       1.90957599 
+O       4.14136268       4.52362784       8.33753814       2.00917641       0.34473130       0.79978582 
+O       9.56881431       4.06697139       8.69749767      -4.38512919       1.33012314      -1.13311231 
+O       4.47199135       9.78937204       8.61961451      -1.96513909       0.47944020      -1.61601636 
+O       9.16974226       9.37717267       8.75808205       1.08640738       0.16598005      -1.01727635 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.48181 pbc="T T T"
+Zr       0.66320524       0.79697497      10.15576501       0.73306770       3.46521765      -0.79589498 
+Zr       5.87307725       0.80688693       9.91090926      -3.65633210       0.89918915       1.48529884 
+Zr       0.48348124       6.07498053       9.88381856      -3.45439361      -0.29993018       0.29657946 
+Zr       5.78971512       5.89575598       9.93365023      -0.65230261       1.37747628       1.46294479 
+Zr       0.58937089       0.68733715       4.63446423       1.40670867       2.83644711      -2.03449608 
+Zr       5.65942625       1.05811847       4.49610586       0.79908401       0.33027368       1.62391083 
+Zr       0.25416018       6.28944575       4.90021210       1.72768391       0.07858916      -1.86194404 
+Zr       5.56294337       5.93805570       4.89618741       0.44471394      -0.04529688      -1.32757199 
+Zr       0.38590944       3.85265096       2.31241939       4.67817120       1.80833052       2.03808870 
+Zr       5.64773341       3.34268067       2.15986990      -0.33520661       0.35409309      -2.26334383 
+Zr       0.66429264       8.48037254       1.91825496      -3.55319424      -2.90165302       3.96424019 
+Zr       5.41428991       8.52489124       2.01959287       1.41455412       2.54152620       0.94769328 
+Zr       0.65781884       3.48241094       7.18939342      -0.80804238       0.35732689       0.03852308 
+Zr       5.66618567       3.39095701       7.43622853       0.81439347      -2.32431139      -2.30105941 
+Zr       0.64881883       9.02072295       7.40446264      -0.92148666      -2.14424180       1.11008126 
+Zr       5.66439970       8.61008499       7.00997282       1.79910894      -1.01317081       1.93613462 
+Zr       3.18994781       0.85430686       2.11040514      -0.57451030       3.91523554      -0.48449446 
+Zr       8.47221504       1.37155444       2.21556324      -1.66216862      -3.06892147       0.20143898 
+Zr       3.21241450       5.97227947       2.01199207      -2.00129316      -1.97399324       2.28205160 
+Zr       7.89930687       6.14116236       2.23575973       1.29369343      -0.29173198      -0.14719156 
+Zr       3.26142265       0.73779078       7.29436453       2.63731060       3.31165294       2.10345367 
+Zr       8.13930201       1.14515770       7.40718554       1.05393447       0.17795770      -1.67516242 
+Zr       3.01563138       5.87270268       7.46218171      -1.71866021       1.20198475      -2.37652658 
+Zr       8.43930987       6.64384795       7.32682611      -0.27058364      -2.38948317       0.76691114 
+Zr       3.25061535       3.35703057       9.70236565      -2.83960910      -3.26906567       4.64678142 
+Zr       8.27706821       3.62478412       9.90865537       1.12340901      -2.48269623       2.08179872 
+Zr       3.15393702       8.28271206       9.82516117       1.45573427       1.93203509      -0.79040003 
+Zr       7.96560435       8.53127914      10.19890849      -0.16521859      -0.07730578      -1.69206053 
+Zr       3.16582162       3.59446070       4.89620922      -0.47173113      -1.88689726      -0.34264478 
+Zr       8.11930156       3.43534253       4.84189465       0.51240342       6.03860640       3.60097593 
+Zr       3.16624261       8.71890643       4.79359941       0.69096270      -2.31264612       0.13244914 
+Zr       7.93090838       8.56268037       4.73064022       1.70888181       2.29830080      -2.26107123 
+O       2.23928995       1.92667736       0.43656648      -3.28674573       0.35604921      -1.22102715 
+O       7.03220226       2.24648412       0.90697796       0.95215186      -0.94321020       0.53255656 
+O       1.69236579       7.34604236       0.43784158       2.83599488       2.25080305       2.51912829 
+O       6.82410465       7.14068834       0.79247275       0.92426651       1.50630892       0.66088870 
+O       1.84508147       2.22575030       5.59010513      -1.59764619      -0.23661881      -0.49840239 
+O       6.83035330       2.10500367       6.03198933      -0.33214407      -1.32891193       0.11081391 
+O       1.79304717       7.24168319       5.88733973       1.28708008       1.12703320       0.53956593 
+O       6.91040369       7.06586763       6.05346174      -0.95145208       1.62070347      -1.27655789 
+O       1.45783068       1.67509980       2.92341804       0.57923339       0.68308759      -0.11602992 
+O       7.00685512       2.50912423       3.58652819      -3.27917660      -0.03823183      -3.54576647 
+O       1.16573979       6.70281494       2.97824035       1.26736308       1.86211554      -1.15467055 
+O       6.55771720       7.87111069       3.43975214       0.15802693      -2.08688402       1.17567282 
+O       2.02562626       2.19912381       7.91802350      -1.14457694       2.43172475       2.08997814 
+O       6.55477285       2.33576370       8.94739085       4.36612183       1.05094593      -2.61616961 
+O       1.79192342       7.49802149       8.55296862       0.61017393       0.13658662      -1.88525668 
+O       6.93991414       7.42628188       8.65116586      -1.38327017      -0.16205185       0.21327126 
+O       4.31741631       2.25861169       0.90583707       3.73747275       1.12084851       1.99182492 
+O       9.61838563       2.79113099       1.06643896      -1.17469553      -4.18903483       0.03386800 
+O       4.42907891       7.31643488       0.88276990      -2.94719931      -1.46033373      -1.47620702 
+O       9.45127624       7.54387949       0.67251402      -0.60524873      -0.96492093       2.01049165 
+O       4.41825053       2.17009191       6.27363066      -0.09216204       1.24112159      -0.78102922 
+O       8.95270672       2.76944686       6.53537782       3.10248935      -0.44998374       1.08517243 
+O       4.38024372       7.52437313       5.99800444       0.55773799      -1.81574446       1.49514118 
+O       9.47238800       7.87073035       5.85410169       0.86074759      -0.59844280       2.93083281 
+O       4.38541846       2.47891693       3.54719880      -0.56325181      -4.18466486       0.64249547 
+O       9.32787089       2.30994527       3.70986345       1.98280958      -0.51235258      -0.02656662 
+O       3.94422259       7.25530418       3.58414186      -0.00956967       0.38986273      -1.36669788 
+O       8.95545590       7.12349630       3.52877187       0.95678228       2.13897478       0.82159220 
+O       4.36077997       1.84638247       8.79642440      -1.23546539      -1.32357153       0.14066537 
+O       9.52268944       2.40135313       9.09802625       0.28081745       0.66883437      -1.36624198 
+O       4.20943114       6.60448851       8.82374455      -0.04012753       2.58181666       0.03878924 
+O       9.43740931       7.79528513       8.65108269       0.70148955       0.73634608      -1.19270878 
+O       1.63984647       5.11704871       0.97641324      -0.45499571      -2.01454263       0.82838861 
+O       6.74570765       4.82127595       1.15372119      -1.96701005      -1.56094219       0.90798702 
+O       1.68489020       9.91018818       1.21958337       0.50476440      -0.92983396      -1.49626734 
+O       6.65712910       9.77679293       0.95618719       1.83965046      -1.76945219      -1.45730074 
+O       1.61676575       4.80982055       5.84138074      -0.09100417      -0.87673009       3.02180147 
+O       6.59203771       4.52409721       6.19375765       0.15015407       1.18901393      -0.34517810 
+O       1.96217052       9.86977853       6.20886486      -1.60705484      -0.51801442      -0.75555123 
+O       6.96294806       9.82525371       6.01455696      -0.81858563      -0.95463995       0.17389723 
+O       2.33681907       4.59492682       3.53865331      -1.86746767       0.26870651      -3.17219083 
+O       7.19736954       5.28012324       3.89741691      -0.19153289      -1.30343115      -0.89339472 
+O       1.67396368       9.37199068       3.74144517       1.33723332      -0.52474653      -0.61836537 
+O       6.91859026       0.24424509       3.16178092       0.83077343      -0.29767548       2.08895277 
+O       1.76347496       4.98828272       8.85494200       2.20344776      -2.71181520      -3.01594184 
+O       6.94971080       4.71562363       9.09414642      -2.70350277       1.62315183      -4.37663073 
+O       2.20197765      10.11542619       8.90976941      -1.21903814      -2.67055312       0.52945856 
+O       7.23116521      10.01413785       8.68075153      -0.14941143      -1.01118720       0.72098699 
+O       4.27092237       5.01318744       0.49299204      -0.75860053      -2.13963137       0.53041236 
+O       9.09409845       5.02521501       0.69852326       2.29148627       2.30505167       1.19523361 
+O       4.29349522       9.79856812       0.92927153      -1.95906560      -0.03590071      -3.01004443 
+O       9.20981377       9.99658386       0.55875886       1.24411925       2.08014348       1.54359086 
+O       4.23915170       4.89542868       6.01243259      -1.43090497       0.54442545       1.67997018 
+O       9.00260433       5.23956490       5.89862391       0.54869752       0.91301220       0.67535537 
+O       4.56743976       9.87591425       5.96883083      -1.37278219       0.65492766      -2.54656919 
+O       9.26739357       0.02420162       5.75094477       0.36780926       0.81024928       2.51552527 
+O       4.76432274       4.64512494       3.29340749       0.50824789       3.71575173       0.12698485 
+O       9.66424350       4.80690021       3.75106051      -0.43307095      -2.87088638      -3.35527234 
+O       4.58603402       9.93936697       3.28748801      -2.50687055      -0.44403029       2.41842798 
+O       9.54011094       9.91982833       3.25915133      -1.24473732      -0.63348031      -1.80689056 
+O       4.17301389       4.16471833       8.38740304       0.24063890       4.76239393      -2.84965610 
+O       9.29336317       5.08964966       8.27259052       1.62060271      -0.55701558       2.07146867 
+O       4.52398632       9.39942039       8.39595334       0.00646917      -0.40255075       1.08273411 
+O      10.00260453       0.34176604       8.42793299      -0.64556898      -2.69087105      -3.28683283 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.30802 pbc="T T T"
+Zr       1.05152245       1.38533803       9.51848755      -1.85613551       2.17472101       1.73709144 
+Zr       6.02548380       1.85799109       9.75169353      -5.22690126       0.16739169      -3.23102585 
+Zr       0.69786182       6.35031731       9.62597249       1.61872540       6.74561576      -3.30766736 
+Zr       6.07021057       6.55848398       9.68152120      -1.01650159       1.73849818       2.83519884 
+Zr       0.88625485       1.55080914       4.53906039      -0.28522338      -0.79802708      -0.35351584 
+Zr       6.11308566       1.82017881       4.70183235      -2.70556062      -0.97459553      -0.29024861 
+Zr       0.87850005       6.67991463       4.32417849       3.67910882      -0.05817635       3.19350912 
+Zr       5.70386491       6.56848581       4.76616349      -1.74809093      -0.51271600      -3.50070840 
+Zr       1.13319831       4.26426636       1.60078106      -3.20232699       1.28799587       5.13907610 
+Zr       6.13345471       3.78361586       1.91173485      -3.42072612       1.74643518      -0.96479038 
+Zr       1.16633824       9.19355901       1.91599698      -1.88777598      -1.63538936       0.89936271 
+Zr       5.94606823       9.39675557       2.25015893       0.52270119      -4.97212537      -5.77215165 
+Zr       0.92933861       3.76683567       6.88867854       0.78834227       1.51477296      -0.00946090 
+Zr       5.72796798       4.37846044       7.02545987      -1.92697081      -3.09297901       3.17640219 
+Zr       0.42851190       9.02283519       7.16702027       2.36182416      -2.63581024      -2.08314632 
+Zr       5.90104653       9.25929273       7.23654343      -1.29234938       1.08901540      -1.77445572 
+Zr       3.41789123       1.47989840       1.91830312       2.37606569       2.07481491       1.64550162 
+Zr       8.77101593       1.62953797       1.67070532       2.04621455      -1.55544728       2.08419912 
+Zr       3.65074958       6.58124388       2.00572602       2.54419381       1.40153869      -1.79602364 
+Zr       8.76643085       6.58607578       1.89676776      -1.54442562       2.08181909      -2.28801550 
+Zr       3.50437198       1.27904889       7.06211241       0.28349556       1.86307436       1.48211944 
+Zr       8.49943814       1.37768770       7.01259719       1.42065351       3.07571148       2.58924279 
+Zr       3.23099809       6.90210781       7.24574941      -1.04044579       0.71284397      -0.11722716 
+Zr       8.32430177       6.41202572       6.70823814       2.73996008       1.01002496       0.46732795 
+Zr       3.02751919       4.32047397       9.56675150       6.33573328       0.95893160      -3.22617258 
+Zr       8.44620823       4.10662449       9.35405786       0.43912968      -0.36479850      -1.80732829 
+Zr       3.71579240       9.40204504       9.99692905       1.23919844      -2.32926362       0.10539829 
+Zr       8.46983975       9.25305686       9.88656966      -0.68452962      -2.20409268      -1.62415088 
+Zr       3.34255055       4.00595883       4.39893986       2.31437812       1.05312497       0.46334717 
+Zr       8.56526152       4.28050676       4.15345139       0.03131406      -3.51684149       0.19389329 
+Zr       3.42478703       9.15447420       4.73817988      -0.15768449       0.34130139      -0.57468713 
+Zr       8.19352208       9.31403280       4.35550217       4.82425465      -2.42057184       1.26538671 
+O       2.37612043       3.29562536       0.67289968       0.74566065      -4.29289951      -1.36003753 
+O       7.37068816       2.46883737       0.60055943      -0.47839418       2.53068494      -0.12986137 
+O       2.74738621       8.16238055       0.97383759      -1.09630440       1.05896828       0.52946729 
+O       7.85574369       7.18173556      10.35636436       0.67993184       0.37275519       1.42775923 
+O       2.23828186       2.43484214       5.91808774       0.83796452       2.23750549      -2.36359092 
+O       7.60829351       2.49862156       5.59675984       1.26627906       1.50313587      -0.66108089 
+O       1.97414387       7.68280921       5.75662918       3.12317365      -0.03955980       2.89354698 
+O       7.35787147       7.71538096       5.33403432      -1.64995000      -0.74575898       1.23146708 
+O       2.26806933       3.09992030       2.97159570      -1.61293203      -1.44957386      -0.45790146 
+O       7.16223804       2.68198368       3.15694695       1.30379205       0.08971441       0.24804688 
+O       2.15517850       8.24542509       3.60131777      -0.67754969      -0.19277389      -2.99364485 
+O       7.39248827       7.78783493       2.69829747      -0.03798524       1.13850135       1.16051786 
+O       2.18011332       2.84714235       8.36704056      -0.33748586       0.18883603       0.30246802 
+O       7.23272035       3.04062843       7.91658464       0.78312088       1.77257192       1.33411437 
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+O       4.53330397       2.79271763       0.61830692       1.51243796       1.27067501       0.72816850 
+O      10.01922960       2.85676720       0.56906780       0.28581982       0.14639749       1.07191615 
+O       5.12376522       8.19050501       0.56658979       0.99876246      -1.41476998      -0.56753830 
+O       0.02071614       8.12934198       0.52793880       0.02616122      -1.84537101      -0.62311671 
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+O       9.99403988       2.47298084       5.88908583      -1.29526040      -0.01755892       1.57196472 
+O       4.76508017       8.03800761       5.87732111       0.37706747      -1.44255574      -0.39297986 
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+O       4.61043134       2.68594949       3.53691346       0.48270695      -1.94185371      -3.60940445 
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+O       2.12772639       0.59316663       3.18063937      -0.07677023      -0.93715022       1.13281152 
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+O       1.85328657       5.47393557       8.02823746       0.73612094      -1.91772771       1.80526175 
+O       7.10413815       5.63014654       8.17616694       0.52669842       0.67314827      -2.16600242 
+O       2.52117789       0.30295033       8.77734483      -0.32824135       0.48449861      -2.68000728 
+O       7.34498876       0.93556906       8.88152004       3.82221796      -3.66696356      -1.80338196 
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+O       5.03334953       0.43622342       0.80355773      -1.52962889       1.27437420      -0.51748539 
+O       9.75733442       0.35861504       0.34710404       2.51634757       1.92097867       0.21662910 
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+O       4.77900578       0.42190962       5.65717893      -1.21849895       0.73771180       1.89515575 
+O       9.62642397      10.13064063       5.70566572       0.30855359       1.57046825      -1.48468861 
+O       5.03536163       5.08628943       3.25937972      -0.50597654       0.79910595       0.23023785 
+O       9.97901966       5.43208731       3.13293869      -1.55787242      -3.27254011      -0.53390418 
+O       4.71516840       0.05304298       3.28999670      -5.25070919       1.97280891       0.53224336 
+O       9.45301692       0.03222788       2.85414073       1.21819247       0.21946873       1.82780070 
+O       4.59935158       5.49269187       8.54644449      -0.81914146       1.29949282      -2.35992369 
+O       9.47503274       5.82773520       8.23422298       0.90396890      -2.07405347       1.72149984 
+O       4.87153286       0.44127037       8.31944364       1.43538327       1.23346329       1.32350400 
+O      10.03154294       0.40234756       8.35237108      -0.92775313      -1.82240153      -1.48536355 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.66127 pbc="T T T"
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+Zr       9.14424734       7.05694530       6.91997237      -1.70228356       3.59942426       1.43948996 
+Zr       4.03353023       2.07608223       6.85917729       2.78737941      -0.19339680       1.81651675 
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+Zr       3.92656254       7.35026333       1.86846996       1.90010303      -0.31776614      -3.28565830 
+Zr       9.12626936       7.15867499       1.92102103       1.31054870       1.36083000       0.51720444 
+Zr       3.80087318       1.92860643       1.69466472       0.84563004       1.10748508       0.60506530 
+Zr       9.28791336       2.31353078       1.86281460      -2.43302219       0.47911544      -0.50789687 
+Zr       4.33851004       9.81206472       9.62511156      -3.26610942      -1.30935084      -1.71246925 
+Zr       9.36718989       9.67665716       9.75730805       0.10437174       1.88363856      -3.20577736 
+Zr       4.14844080       4.97940333       9.73208271       1.20461127      -5.23937660      -1.20500263 
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+Zr       4.13447026       9.68614423       4.25051039       0.45574759       3.22642319       2.12578893 
+Zr       9.43175679       9.83632672       4.34840113      -0.18347446      -1.27378664       0.94294231 
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+Zr       1.75529747       7.30120807       4.35734268      -0.60557030      -0.10138370       1.57874684 
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+Zr       6.78091677       9.79177777       7.15127693      -0.10645890      -1.21297558      -0.52866997 
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+Zr       1.49309590       9.79979223       1.83701803      -0.88073918      -2.09472844       0.08225268 
+Zr       6.54032307       4.55947307       2.02875737       2.78009435       0.77761772      -0.92075443 
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+O       0.16750347       8.29547817       8.22141399       1.69703916      -0.64922342       0.18851976 
+O       5.01212312       3.40223350       8.38454071       1.02957346       1.26226399      -0.13317683 
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+O       5.61078036       3.51685046       3.41887032      -2.13338410      -1.31446979      -0.30384567 
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+O       0.63292059       8.53912868       0.28246331      -1.70082912       2.12180298       1.92788494 
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+O       7.67653579       3.37473385       0.68686479       1.70522081       0.16251391      -1.87950318 
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+O       5.53496044       6.20357553       7.90091678       0.18019957      -1.81191668       0.84367428 
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+O       5.11198901       6.32598149       0.28796768       3.97341641       4.45580843       1.04067938 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290106.73544 pbc="T T T"
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+Zr       3.70979680       0.77794907       2.54831267      -1.90237383       0.98445270      -1.23344023 
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+Zr       8.96959577       3.53414322       5.15313360      -3.69645540       0.03191581       0.16059903 
+Zr       3.91041850       3.43759004       5.14993267      -1.27953763       2.62252024       3.30727705 
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+Zr       3.98437724       3.79169510       0.12361751      -3.73188912      -4.13028479       1.91591874 
+Zr       8.91260868       8.52597545       0.31107959      -0.90375744       2.82080308       0.52028365 
+Zr       3.96471093       8.80857255       0.10162780      -0.69189637      -0.97601847       0.44188281 
+O       7.49749526       2.32756057       6.59165844      -0.65344821      -1.90675632       0.19778897 
+O       2.27116527       2.36790010       6.54760647       0.57004632       0.04435243       0.04468063 
+O       7.75582670       7.24658437       6.68956006      -1.64887160       0.44064866       0.87372595 
+O       2.73941676       7.23083851       6.60192198      -1.91088378      -0.74780562       3.94325244 
+O       7.48591510       2.40038506       1.51368963      -1.07876014       0.74439287       0.11747784 
+O       2.13867955       2.00394508       1.81669815       0.21537296       1.05917258      -1.75500833 
+O       7.76103852       7.44257026       2.11234005       0.27995854       0.65776686      -3.30238486 
+O       2.79149694       7.09204211       1.20842036      -2.59696044       2.35178568       0.16066555 
+O       7.16972785       2.42969961       9.30715958      -0.86361884       0.00652076       0.32357592 
+O       1.82852653       2.25826578       9.27134424       1.90892786       1.99563757      -3.00543235 
+O       7.23027120       7.42607441       9.42764081       3.05054928       1.21881112      -1.83379697 
+O       2.21233978       7.20595597       9.26215167       0.24044488      -1.34252088       1.45083831 
+O       7.72499256       2.17088457       3.94891777      -0.09175017      -0.70151721      -0.26639977 
+O       2.95464833       2.02277544       3.95703891       0.94494399      -0.41642302       1.47981226 
+O       7.34062271       7.66656128       4.35725976      -0.95673735      -1.65709323       0.82831534 
+O       2.30459558       6.93397869       4.04727546       2.07294107       2.00249054      -2.41020529 
+O      10.03177552       2.23954659       5.95181830       1.51532804      -2.10645056       2.15316026 
+O       4.81425894       2.26942172       6.79252414       1.23035995      -1.69277605       0.82323952 
+O       0.12393625       7.37836940       6.71451031       0.19709757      -0.92195544       0.49356813 
+O       5.16367649       7.00516036       6.34582012      -1.02395320       3.17675117       2.52905036 
+O       9.73904437       1.85939180       0.83469936      -0.59417401       1.14097262       0.37013907 
+O       4.65424315       2.56248991       1.54658070       2.69037419      -0.79053089       2.24707920 
+O      10.10168123       6.86998567       1.29876379       1.76372175       3.23893250      -0.14822170 
+O       5.39386111       7.56030233       1.14681424       0.09431487      -2.00840060       1.53513438 
+O       9.47078700       2.68252960       8.36827230       0.41953368      -0.66958544       0.20009377 
+O       4.51259719       1.64945352       9.55494403      -0.16151966       2.00815289      -1.00006026 
+O       9.87594022       7.49827235       9.19380923      -0.23672400      -0.59930939       2.38242252 
+O       4.76504386       7.38856448       9.18092745      -0.03063263      -2.59580174      -2.78367620 
+O       0.47562198       1.93174612       3.59600736      -2.63865819       3.23259096      -2.62303620 
+O       5.30801027       2.43089070       4.51022074       2.31332313       2.04299691      -3.52143302 
+O       9.94350144       7.44734871       3.97462013       1.28070429      -1.23844154      -1.14603596 
+O       4.69867214       7.78301328       3.71054511       0.19073559      -0.91894749       0.21927456 
+O       7.18012143       4.59450308       6.34678525       0.30747979       0.72546386      -0.69226495 
+O       2.02135961       5.08135962       6.53533209       3.51912529      -3.47785349       6.91415717 
+O       7.50301724       9.64516994       6.33060298       1.05792616       1.29827692       2.12325528 
+O       2.57816382      10.00797104       6.36076994      -0.29345936      -1.10155208       0.72175059 
+O       8.08902250       5.33456385       0.85461159      -1.85755724      -0.68041598      -1.64664695 
+O       2.78178138       4.72145850       1.66256462      -0.95972559      -0.70744261      -1.78005134 
+O       7.52021743       9.97651053       1.44678959       1.32355185      -0.66342618       0.58626363 
+O       2.37088680       9.93656305       1.31744947       3.95558182      -3.32459308       1.25720623 
+O       7.62556345       4.69418180       8.88412365      -1.70101537       2.37011242      -1.03523366 
+O       2.44632578       4.91482924       9.06939223       0.80630393      -3.84898276       1.44428979 
+O       8.28680984      10.08049456       9.19607205      -2.36537391      -0.54567632      -0.34409932 
+O       2.70466732       9.51696976       9.10957465       0.72798007       2.18672150      -2.28849567 
+O       7.46690062       4.88230259       3.55661296      -0.93665500      -2.09056615       1.27729697 
+O       2.43926699       4.40054466       4.21150146       0.72455670      -1.41065636      -3.03776668 
+O       8.15775171       9.62761925       4.00783067      -2.76243820       3.03840487      -2.07677406 
+O       2.68270872       9.44556831       3.74373933      -0.93046801       0.95635183      -0.03532315 
+O       9.86210753       4.78004212       6.34994087       0.06782044       1.65845302       2.08558650 
+O       4.69025771       4.61545505       6.80424409      -0.81261996       0.30425787       1.37772691 
+O       0.09255659       9.87503673       6.75463874       0.72191702       2.34235678       1.78221404 
+O       5.04118858       9.82683090       6.50410846      -0.57483679      -1.17317945       1.97121781 
+O       9.93797969       4.52381244       1.65990836       3.38458522      -3.28877264      -4.51494157 
+O       5.43791041       4.99151773       1.48031882      -1.38386807      -1.76822745       1.09448040 
+O       0.07381350       9.43081969       1.55661684      -3.17382564       0.06908448       0.79376355 
+O       5.02923345       9.96218889       1.41681402      -0.09518510       1.03487212       1.03985363 
+O       9.98870694       4.89290089       9.07543781       1.80549137       0.63398817       1.24816354 
+O       5.18031572       4.74443278       9.44986322       0.63672760       0.38883845      -3.25614712 
+O       0.32838958       9.72176004       9.63352510      -1.21460870      -3.67676282      -2.69622129 
+O       5.53324745       9.53045308       9.51225922       2.24549297       1.37362795      -2.39093365 
+O       0.07281201       4.60670828       3.85234365      -2.97987944       0.04372337       1.21137961 
+O       4.98806206       5.12931085       4.08177475      -1.13601027      -1.50164606      -0.01491511 
+O       0.28060206       9.97719337       4.06059080       0.39345850      -2.36520317      -0.31173124 
+O       5.26575881       0.25613478       3.98704573      -0.70084536      -2.27048097      -3.47758137 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290108.42252 pbc="T T T"
+Zr       5.06513942       8.67013292       6.35000759      -2.70478443      -0.41651658       0.92569333 
+Zr      10.00049206       8.76515024       6.25340492       1.62781867      -0.13276126      -0.81955024 
+Zr       4.65034869       3.64002955       6.44811108       1.82415794      -0.29360024      -2.08428695 
+Zr       9.86029156       3.55243404       6.27860488      -1.86125287       2.15023098       1.11372414 
+Zr       5.24923754       8.57344557       0.85705055      -1.51506849      -1.04801742       0.00094658 
+Zr       9.98760235       8.34008422       1.53453131      -2.57966654       3.57255189      -2.94498707 
+Zr       4.62027638       3.50401637       1.48916294       4.72456566       1.31330412      -2.22073891 
+Zr       9.88811520       3.83473655       1.08554906       2.12988296      -2.49299703       1.83642921 
+Zr       5.12231477       1.15313849       8.96566061       0.53277790       0.37517629      -1.56802422 
+Zr       9.99462197       1.06377699       9.33996878      -1.89264992       2.23105839      -3.19623558 
+Zr       5.09422801       5.95696356       8.79409946      -0.00957035       1.19345833      -0.87085036 
+Zr       0.01681634       6.14088021       9.25393532      -2.56707914       2.62788654      -2.40789925 
+Zr       4.91033751       0.71013521       3.88575303      -0.96786017       1.50652878       0.34857597 
+Zr      10.06565465       1.35421178       3.79305063       2.14390836      -2.38114022      -1.31462619 
+Zr       4.95669484       6.34009383       3.90361296      -2.99723123      -4.61187697       0.78475425 
+Zr      10.05000951       6.11667832       3.62558797      -0.19263867      -2.02770480       2.67278307 
+Zr       7.76460137       8.68560440       8.87470097       0.96555832      -1.22687707       0.39233136 
+Zr       2.62321260       8.63152249       8.99082752      -1.65012105      -0.42921715      -2.86532249 
+Zr       7.49157177       3.68733451       8.82486145      -0.70292819       0.27350091       0.39548433 
+Zr       2.38465475       3.44508998       9.14506661      -0.49113727      -0.74524225      -4.44829705 
+Zr       7.47487293       8.58415104       4.03168319       3.01919097       2.87109316      -2.30598391 
+Zr       2.32731735       8.94225433       3.58917127       3.67316920       6.04642030       2.64029361 
+Zr       7.13478466       3.34214754       3.77879088       2.96310672       1.83468625       3.44337237 
+Zr       2.37163171       3.53391358       3.85884255       0.52087853       2.79316767       2.56346348 
+Zr       7.55004257       1.01039151       6.47709583      -1.44759811      -0.31898104      -1.01194813 
+Zr       2.28176352       0.96500963       6.72955773      -0.11651830       0.82766397      -2.78295904 
+Zr       7.48968840       6.22143404       6.22191669       2.08796974      -1.90673085       2.55585450 
+Zr       2.08271775       5.98095986       6.64430619       3.07719731       1.31391848      -3.25339209 
+Zr       7.49680387       1.02085273       1.17833170       0.78221153       0.61544691       1.84738729 
+Zr       2.39074101       0.92608853       0.92356345      -0.92252793      -0.53380191       2.62730527 
+Zr       7.29518136       6.01917753       1.30127515       1.61526292      -1.82870313       0.27556215 
+Zr       2.72303311       6.18440846       1.04043096      -1.01871704       0.89910282      -0.80527142 
+O       6.09819607       9.98799696       7.43863023       0.41412730       0.24017095       0.41847975 
+O       0.76144789      10.05905165       7.35692025       2.31052931      -1.94339918       1.22613611 
+O       6.15346801       4.91837013       7.34703928       0.62412977       0.47045896       2.08690930 
+O       1.12450587       4.56152803       7.43682121      -2.21887258      -2.16922415       2.72899817 
+O       5.92954699       9.70320795       2.28031329       1.12843645       1.14043205       1.11035227 
+O       0.95329526       0.18494152       2.34237007      -0.45653207      -1.68603177      -1.68529012 
+O       6.31459433       4.73440413       2.70333481      -0.77338501      -0.55251659      -1.99247683 
+O       1.02747846       5.62652572       2.04955874      -0.50582063      -1.13965043      -0.05239088 
+O       6.28723922       9.80499293       9.63065528      -0.43988057      -0.14499414       4.08210357 
+O       1.09812814      10.12004030      10.04738042       4.30318627      -3.31103029       1.77774353 
+O       6.25019806       4.95510701       0.01664911      -1.98546642      -1.98333230      -2.67827541 
+O       1.20520612       4.96846980      10.18972255       0.17859069      -0.56958338      -0.57242196 
+O       6.24344904       9.94501432       5.21607968      -1.14146291      -1.18277375      -3.31708504 
+O       1.06564875       9.94330721       4.82653839      -1.61305864       1.30365095       0.24512807 
+O       5.90244822       4.54268837       4.98063766      -0.66559120       2.94576149       0.92588023 
+O       1.02702553       4.94206967       4.79759659      -1.59974257       0.32537836      -0.30847988 
+O       8.78105729       0.19495395       7.98019455      -3.98231020      -2.18052023      -0.67134160 
+O       3.57981072       9.70669944       7.32160017      -0.39298058      -1.42074858       4.38827232 
+O       8.63005519       5.21379554       7.85392836       0.40207227      -1.58086956       1.12264454 
+O       3.53974677       4.76127104       7.85542877       0.63176339      -1.59086181       1.53057738 
+O       8.34043672       9.89576116       2.75638461       0.86877022      -0.45046697       0.16613816 
+O       3.53906411       0.11527263       2.50538063      -1.13020174      -0.32049322      -0.54258065 
+O       8.98273714       4.53444435       2.61622283      -1.15188086       2.01209111       1.67768709 
+O       3.55744742       5.19724216       2.48641473       1.05187612      -2.25166459       0.72440635 
+O       8.70504409       9.83772605       0.22014000       0.19639926      -0.13142688      -0.21815722 
+O       3.61103999       9.69574311      10.23806857       1.54006531       1.51460953       1.83226841 
+O       8.73528911       4.99742797       0.00631874       0.28404244      -0.72324982      -0.90658220 
+O       3.47307404       4.37560843      10.36930504       2.25680512       2.47567229       1.66345153 
+O       8.59624182       9.77698281       5.36856033      -0.20533452      -0.28478682       0.22133708 
+O       3.41033143      10.10799188       5.27263220       3.54561128       0.38938157      -3.76056270 
+O       8.49913193       4.70603037       5.30449480       1.00650089      -0.89150335      -0.91951906 
+O       3.36303741       5.19869001       5.02967070       1.35071237      -0.48282694       0.75831050 
+O       6.18863549       2.39647468       7.70359429      -1.10815282       0.32512600       0.55706566 
+O       1.03311190       1.99613509       8.06281743       0.50540939       3.46794775      -0.99755877 
+O       6.39361902       7.44745149       7.60029280      -0.47279090      -0.18647022       1.64176404 
+O       1.42180455       7.29601885       8.28279181      -1.31397056      -1.96204105      -0.85640883 
+O       6.34403053       2.30604305       2.49190158      -2.22281022      -3.43461175      -3.15085166 
+O       1.23968264       2.80014726       2.44894891      -0.29113861      -0.31616074       0.50800488 
+O       5.72959688       6.84533569       2.29498707       0.56758242       4.17330463      -0.84570650 
+O       1.12453212       7.77027581       2.91316251      -4.91026133      -4.58095439      -0.78137778 
+O       6.06180662       2.46270832      10.28021693       1.75454270      -0.56204458       0.13727992 
+O       1.17471043       2.53954943      10.29601903      -1.09337196      -2.38100555       3.15520593 
+O       6.50572773       7.20695260       0.00095647      -0.98615793       2.96276504      -2.28247256 
+O       1.20187357       7.60679275       0.32205952       0.66748811      -0.26179623       0.19873634 
+O       5.82922254       2.29225750       5.00170285       0.39408528      -2.29820301       0.63102856 
+O       0.93827967       2.56071338       5.21792315       1.91363087      -3.31158629      -1.90091421 
+O       6.28858807       7.33712538       5.10745943      -1.26753924       0.17654967      -0.39163301 
+O       1.22517701       7.38648700       5.69364031      -0.49162422       0.97878039      -1.88915384 
+O       8.52993504       2.45073085       7.41811041       2.07462403       3.65120395       1.19844175 
+O       3.56248854       2.02396503       7.89595354       0.46238665       1.32199436      -0.16241919 
+O       8.97557753       7.72404535       7.53789879      -1.82396543      -1.06822341       1.77938450 
+O       3.74845405       6.86417529       7.23214817       3.02828801       3.54034526       0.03032977 
+O       8.91205099       2.16506849       2.47669852      -1.66511471       0.35007744      -3.81742681 
+O       3.78261997       2.43628376       2.73121735      -0.85347155      -0.20849326       1.30076042 
+O       8.49598961       7.20585313       2.58938613       1.05365389       1.06613762      -0.90781572 
+O       3.66367320       7.81296089       1.71364423      -2.37235427      -0.48281386       0.35791955 
+O       8.66692114       2.39119998      10.18612909      -0.80243399       0.81875338       0.36243629 
+O       3.85891245       1.80392447       0.00787556      -2.12562016       3.47417683       1.82353181 
+O       8.84587988       7.42299203      10.22547358       1.49688452       0.56463333       0.47169171 
+O       4.04444866       7.46196293       9.76891014      -0.37554592      -2.39663321      -0.43086643 
+O       8.63847835       1.98346593       4.85393310      -2.37459953       2.28049324       2.70443530 
+O       3.34366269       2.65337953       5.38772361      -1.20909353      -0.74233893      -0.42028838 
+O       8.87790933       7.43288709       5.03076602      -1.16153152      -1.24421599      -0.94613428 
+O       3.82417101       7.98370647       4.24484993       3.12156753      -1.59137679       2.33776272 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.97385 pbc="T T T"
+Zr       4.75284783       8.52211061       6.41155965       0.82143645       1.54416865       1.57386174 
+Zr      10.04301458       8.48332122       6.46666112      -0.98110007       2.46741899       0.21232518 
+Zr       5.23757131       3.44003883       6.29827396      -3.12057560      -0.15231259       0.67274035 
+Zr       9.76125909       3.54753660       6.31517716       3.40592908      -4.17498786       2.43464482 
+Zr       4.94739115       8.33017794       1.10812601      -0.24828512      -1.68082958       4.14443433 
+Zr       9.81493969       8.74060793       1.29871849       1.19802665      -1.71618799      -0.40267683 
+Zr       4.72450596       3.50643534       1.18366953      -0.32684794       1.86715134       1.05298074 
+Zr       9.97467372       3.49174417       1.26373198      -0.33042902       0.87993104      -1.81168801 
+Zr       4.97578083       0.79766666       9.04587966      -1.34436937      -2.01658460      -0.03849887 
+Zr      10.04106240       0.79952309       9.14430431       0.31248666       0.35479288       1.02561288 
+Zr       5.14323947       6.02335978       8.96737437      -1.36487028      -0.17845821       0.48816943 
+Zr      10.07928038       5.89631725       8.82636497      -0.81918115       0.23467247       3.46834718 
+Zr       4.78822536       0.90528960       3.64455088      -0.60497055       0.12376089       3.73967993 
+Zr       9.78028124       0.99394367       3.53738868       2.12239405       1.05658717       1.49051836 
+Zr       4.51821504       5.96042524       3.93931252       2.00335489       2.21472656      -2.84860346 
+Zr       9.78671208       5.98275073       3.96316498       1.87039057       1.02277809      -1.52396579 
+Zr       7.62734587       8.53422144       9.25064831       1.00926219      -3.18537671      -4.00298258 
+Zr       2.36614711       8.38531496       9.00895628       0.36528193      -0.07115409      -0.00614786 
+Zr       7.57427353       3.35138691       8.92394965      -2.51582909       1.13084773       1.35716271 
+Zr       2.45244901       3.54126685       8.97272572       0.57256759       1.11909696       4.36908536 
+Zr       7.50245508       8.47690895       3.75369532      -5.40720296       0.07446954       0.04807114 
+Zr       1.92309909       8.60930775       4.10799539       2.25799625       0.42453338      -0.85186390 
+Zr       7.31603766       3.44790459       3.80894169      -0.32230833       0.62113409      -2.55991853 
+Zr       2.35213498       3.50731643       4.19440740      -0.98804059      -2.27729456      -3.48275031 
+Zr       7.21259352       0.92352162       6.34397636       0.70203552      -3.40084517       0.19438598 
+Zr       2.22748321       0.96739560       6.60874702       0.41405098      -0.05364868      -0.85452977 
+Zr       7.50498500       6.04283657       6.60649067      -0.84032305       2.88775305      -2.43762399 
+Zr       2.64295592       5.78748037       6.48539510      -0.97008549       1.65463410       0.86949853 
+Zr       7.09861280       0.78959290       1.38858153      -0.29516673       3.03758610      -1.72080580 
+Zr       2.39578310       0.86192097       1.31451833       1.55944771       0.94188730      -0.22808465 
+Zr       7.25174779       5.59873566       1.21986805       3.55536996       4.81661127      -2.26590360 
+Zr       2.14570485       6.19808383       1.41389729       4.33774630      -1.15812213      -0.54029696 
+O       6.04056106       9.80735469       7.45712233       1.11466830       1.42264105       0.99750623 
+O       1.36430771       9.81653379       7.89981401      -2.70045285      -2.16053637      -1.15405711 
+O       6.36521340       4.78453235       7.50305299      -1.57439308      -0.83242787       0.71388720 
+O       1.35827499       4.16136713       7.52603778      -0.90502138       2.70258313      -1.31519065 
+O       6.09265613       9.65020784       2.36282531      -1.24900648       0.17965909       1.27781272 
+O       1.17734468       9.99855357       2.61883346      -4.26176753       0.10694141      -0.24555668 
+O       6.20149695       4.61353903       2.25152905      -0.85352425      -2.93817764       2.98258167 
+O       1.22007989       5.34928376       2.79420191      -2.46879062      -0.60758897       0.46561428 
+O       6.43102185       9.64377606      10.16275210      -3.14307343       2.54368576       1.60830919 
+O       1.24377800       9.79918082      10.34269790       0.38945387      -1.24022022       0.26149605 
+O       6.08661078       4.55707842      10.08817565      -0.13019938       0.53097753       0.37806531 
+O       0.82724883       4.66241148      10.19534439       2.84726729      -1.14000221      -0.23186733 
+O       6.02511047       9.71512584       5.00171216      -0.33078255       1.32794721      -1.24936253 
+O       0.78151233      10.04093612       5.14675055      -0.07972276      -0.60589725      -0.36135410 
+O       5.93219158       4.57895694       4.84481971       2.72464442       0.80572630       0.05589384 
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+O       8.77875079       9.62069871       8.08280617       0.77579215       1.89018304       0.47429462 
+O       3.66161786       9.67891249       7.93469974       0.52339880       0.12879170       3.22695797 
+O       8.72002979       4.57402502       7.80740347       2.23356405       2.82924602      -1.56235021 
+O       4.01769646       4.57571073       7.74755652      -2.28843947      -0.47960093      -0.29143404 
+O       8.39841079       9.87645542       2.78086287       2.79495467       1.47924795       0.79145816 
+O       3.33090138       9.92540296       3.12547916       1.09383192      -0.63207915      -0.95080171 
+O       8.85069104       4.87308072       2.63274044      -1.59171856      -0.93598700      -0.45892434 
+O       3.50567948       4.87065848       2.52985374       1.20023989      -1.14766896       0.35003552 
+O       8.74173631       0.14998706       0.50222512       1.11358557      -0.37361904      -2.32311648 
+O       4.18312751       9.95670394       0.46059790      -2.43574040       2.08632939      -0.45303759 
+O       8.71790626       4.96449615      10.03213361      -3.70301390       0.84025319       2.93503045 
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+O       8.56516392       9.73273391       5.53165168      -0.16579925      -0.34218658      -0.56206041 
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+O       8.67301436       4.67514207       5.23207170      -3.15079216       1.49088766      -1.86639401 
+O       3.72566961       4.55284773       5.15201726      -1.66660645       0.24728424       4.10710384 
+O       5.79913595       2.08361106       7.86599957       1.71293775       2.95375951      -2.13633145 
+O       0.51903833       1.89929316       7.73020834       0.99500987       1.24684673      -0.70353014 
+O       6.13613582       7.49409027       8.01141007       1.78699353      -1.89740841       0.79027033 
+O       1.36648678       6.98215906       7.78001398      -1.31106932       0.23436630      -1.54256654 
+O       5.84049847       2.19136394       2.56585647       1.84838057      -0.85047677       0.00863041 
+O       0.94979455       2.87983787       2.79694484      -2.25204670      -2.29551308       1.07694652 
+O       5.85714254       6.85987001       2.87391214       3.66461173       2.25415224      -1.80716811 
+O       0.31459731       7.73850204       3.02696617       1.62282661       0.59528563      -0.09141688 
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+O       1.06715655       2.10958972       0.41523024      -0.29365642      -1.06616721      -1.40129041 
+O       6.06531311       7.03092985       0.12339503       1.99574389      -0.66325292      -0.52719435 
+O       1.19525611       7.02246134      10.31357490      -0.37769619       2.04318038       0.01596854 
+O       6.26200593       2.21948610       5.11491421       0.20064816      -0.46628721       0.34184109 
+O       1.05240753       2.35661439       5.34285202       0.80244782      -0.07847232      -0.52374744 
+O       5.81729869       7.28348865       5.44252360       1.82943269      -3.64464870      -0.62067435 
+O       0.94118517       7.27206931       5.27799116      -1.45756700       3.24652215       2.14602881 
+O       8.35543426       2.38298964       7.33127130      -0.97372300      -1.34640240      -2.33571860 
+O       3.09978262       1.92576951       8.20501227       0.99950104      -0.31308226      -0.24692790 
+O       8.66209561       7.31278723       7.61422107       1.38539971      -1.55549063      -0.71138382 
+O       3.78388763       7.17114789       7.87124354      -1.23807941      -0.85410348      -2.21203772 
+O       8.37127645       2.31159454       2.03827522       0.86639424      -0.49565535       0.34946330 
+O       3.42175256       2.45743420       2.83919244       0.63181365      -2.07770854      -0.12785185 
+O       8.35429297       7.49798034       1.93655988      -2.53032445      -0.62672242       0.92301554 
+O       3.54569065       7.18868919       2.69084808      -2.78476924       3.03965474      -3.12280828 
+O       9.00654532       2.60245082       9.81317028       1.69189744      -2.82221175       1.51670471 
+O       3.51158459       2.35586662       0.43365761      -1.08132411      -1.65166406      -3.22780149 
+O       9.12402468       7.50428574      10.06713897      -0.55129807       0.74339465      -0.46841365 
+O       3.53442968       7.47843649      10.33572217       0.42334903       0.15210251      -0.15166935 
+O       8.50355114       2.04055039       4.57179952       1.14045425       0.51367477       2.01041596 
+O       3.82331752       1.99867364       5.31392067      -1.11190745       0.26723790       1.04093523 
+O       8.35189162       7.25204299       4.90071944       2.45974029      -2.96184162       2.14047183 
+O       3.27027309       7.16579518       4.96251796       0.11191011      -0.75431530       3.09337995 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.3968 pbc="T T T"
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+Zr       0.51631390       9.78933944       6.10049948      -2.20012338       0.61831523      -0.18188594 
+Zr       5.45383412       4.55710160       5.91298364       1.73800776      -2.33335484      -0.79045427 
+Zr       0.54118152       4.78593408       5.60817611       0.78193096      -3.03130520       3.68430035 
+Zr       5.67542521       9.85125427       0.83621563      -3.34288459      -3.00379747      -2.46056343 
+Zr       0.59195604       9.86340408       0.66629137       1.53563823       0.00050379      -0.53992627 
+Zr       5.51665689       4.75783119       0.88373473      -0.07090968      -0.63877134       0.03923754 
+Zr       0.52700289       4.87153661       0.70716519       1.58493424      -1.31969958      -0.99020895 
+Zr       5.78147715       2.03263381       8.67588538      -4.23127309       0.75666457       0.02719958 
+Zr       0.25593964       2.12079673       8.61536269       1.19259683       2.01004492      -1.28547745 
+Zr       5.41692749       7.36674646       8.32891665       2.90985313      -0.32162563       2.79539787 
+Zr       0.48020297       7.31708582       8.44617772      -1.41322597      -0.21242640      -0.03540689 
+Zr       5.30192605       2.00295556       3.17310149       2.62647079       2.58917466       2.11228137 
+Zr       0.64926398       2.10367926       3.17794357      -1.30851701       1.55392582      -0.62015860 
+Zr       5.55378849       7.27022566       3.20307691       2.79401001      -1.99562358       1.99253706 
+Zr       0.56225659       7.30331429       3.09366587       4.29783835      -3.66749982       3.72128521 
+Zr       8.10055908       9.66709859       8.41252366      -0.12295466       1.63338077       1.79767870 
+Zr       2.97445069       9.69600080       8.37716192       1.63526459       2.23768650       2.27398866 
+Zr       8.11160387       4.72693722       8.26428769      -1.34670673       2.46040352       1.17103033 
+Zr       2.79603295       4.74148051       8.24445998      -0.88292203      -2.37355728       1.37329959 
+Zr       8.58636009       9.50592683       3.27534424      -3.72099268       0.81391488       1.99986844 
+Zr       2.98869766       9.79164125       3.60431747       0.61458754       1.11077425      -3.28230720 
+Zr       8.25764679       4.68832689       3.56885680      -1.16999958      -3.76890994      -3.82158042 
+Zr       2.94221830       4.51548053       3.05575765       2.78735095      -0.31558874       2.31757185 
+Zr       7.94716955       2.03458552       5.96472124       0.86889286       3.45346313      -1.25916810 
+Zr       2.72106971       1.94614488       6.05864664       0.78380979       4.95355352       0.61597588 
+Zr       8.00235908       7.27714803       5.80287971       0.03479807      -0.78909354       0.41047308 
+Zr       3.10742385       7.38658040       5.71551688       1.67632638      -1.27164674       1.58875723 
+Zr       7.96905705       2.30598178       0.77745857       1.09213074       0.93837440       0.45103932 
+Zr       2.96539346       2.20948135       0.48844058       2.01430479      -2.30852747      -1.97724169 
+Zr       8.26942009       7.18269760       0.84663590      -2.17653338      -2.84008086      -3.22490826 
+Zr       3.22513056       7.43821391       0.76070661      -0.20671785      -0.16314703      -1.56036339 
+O       6.80042537       0.78989765       7.18514213      -1.69601078       0.83494935       0.62706849 
+O       1.56799623       0.88848926       7.56396858      -0.18233872      -2.61039873      -4.31637029 
+O       6.61572527       5.83063218       7.01201419       0.85072730       1.29879591      -0.21982190 
+O       1.29102033       5.86541923       7.38960588       3.14562470      -1.03542211      -0.74573358 
+O       6.66489046       0.99837753       1.58622098       3.22345430       0.89488486       3.53224352 
+O       1.95359698       0.80610049       1.89864068      -1.21719750       1.84286601       1.45077455 
+O       6.93797201       5.79331154       1.84504909       0.78481333       0.15391564      -0.85097513 
+O       2.00123978       6.21388529       1.89622051      -1.85648921      -2.44142275       0.73625639 
+O       7.07757690       1.12231451       9.67324323       1.81983668      -1.81730772      -0.05226728 
+O       1.85762338       0.99836629       9.64355518      -0.38596549       0.05911855       2.13941944 
+O       6.97986115       6.39191763       9.40143729       2.10541803       0.20681939       0.45117654 
+O       2.61150846       6.07959988       9.81266256      -3.51136873      -1.49787528      -1.51203570 
+O       6.44010210       1.41141351       4.79085567      -0.37540981      -0.14313361      -0.85296573 
+O       1.43967229       0.97979081       4.79286263       0.07194285      -1.02865439      -1.81850262 
+O       7.26673685       6.26561751       4.13507181      -2.18769227       3.29611383       1.29081573 
+O       1.86312114       6.21789968       4.58259035       0.67247036      -1.85137586      -0.06081595 
+O       9.27453316       0.99350774       7.14506926       0.94647849      -0.03890371       2.77038133 
+O       3.88016345       1.44816008       7.55178346       2.06138089      -1.97848052       0.57075333 
+O       9.26247358       6.28802327       6.93417516      -0.88218479      -0.21244324       1.98314867 
+O       4.07816479       6.02354833       7.71549088      -0.18913167       0.81669767      -1.44983470 
+O       9.51575661       0.66378926       2.12560518      -0.94981251       0.64980195       0.79806442 
+O       4.31861332       0.67198151       2.15266595      -2.11816095      -1.43460935       0.62003281 
+O       9.35664913       5.76240376       1.94706817       0.95551748       2.70139192      -0.10425668 
+O       4.56024683       5.66152963       2.63912516      -1.14144485       0.69889005      -0.74268331 
+O       9.60966214       0.93991409       9.97815476      -2.34857407      -0.07092138       0.42654298 
+O       4.22636876       0.54500676      10.03330402       0.44685600       1.86453813      -0.55230326 
+O       9.51721883       5.91909004       9.65512446       1.67661580      -0.21313588       0.86344264 
+O       4.82153042       6.30804118      10.36692198      -0.12821988       0.22400135       0.86238244 
+O       8.78540330       0.40324617       4.99615024       1.81833248      -0.08697336      -1.27491867 
+O       4.09686400       0.87680712       4.79986534      -1.20887507      -1.57502634       0.16010269 
+O       9.44972218       5.87203574       4.62601668       0.25888153       1.84200347      -2.23031352 
+O       4.74491218       6.12600733       5.12497469      -2.20659260       3.59561584      -1.67296092 
+O       6.78520753       3.22398192       7.49944607      -0.58571027       1.14401625      -1.71892798 
+O       1.03998439       3.29935421       6.85148009       3.65843078      -0.73943341       0.27973100 
+O       7.07088894       8.67635356       7.13836311      -1.38070997      -4.02064526      -1.77097178 
+O       1.93120848       8.51168236       7.07786992      -0.02287061      -1.34616963       1.18600730 
+O       7.02232144       2.99492524       2.33685463       0.70282092       2.50224901      -0.24237347 
+O       2.04516988       3.40534298       1.63689630      -3.82360289       1.80953716       1.60914382 
+O       7.26014480       8.24475612       2.17373737      -1.30266500       2.35228387      -0.01713905 
+O       1.76481563       8.61049366       1.98005977       1.56197693      -0.99686587       1.33614543 
+O       6.66168306       3.57373625      10.02726938      -0.29043060      -0.36383227       0.50753346 
+O       1.43277868       3.64199870       9.62172978      -0.61613710      -0.46315537      -0.30473281 
+O       6.19984601       8.98173406       9.58320431       2.94730973      -1.13853329      -1.54958975 
+O       1.46949327       8.68530360       9.66915797       1.88122727      -0.63673000       0.15278159 
+O       7.11536457       3.81797378       4.77498771      -3.28373430      -0.53461047       3.10392505 
+O       1.70900065       3.41241108       4.33562974       0.49784436       1.28942271       0.08121156 
+O       6.86877404       8.82840449       4.58769475       0.68795775      -1.42129622      -1.78804108 
+O       1.82868312       8.69712741       4.74924445       0.14231581       0.38752248      -1.82284661 
+O       9.06230267       3.85190560       6.87725454      -0.50863746      -0.82792159      -0.96103045 
+O       3.78518968       3.75333241       6.50804146      -2.21796839      -0.07500958       3.00113612 
+O       9.58047330       8.58039520       7.27257034      -0.69593842       0.72158210       0.48232932 
+O       4.48565242       8.64482275       6.94050119      -0.80443022       0.64526714       0.89023733 
+O       9.78516644       3.44305613       1.99739173      -0.70993909      -0.37884023      -1.57631466 
+O       4.26357268       3.19071528       1.96131796       0.93284440       1.84317512      -2.36034397 
+O       9.60750928       8.22868571       1.97928006      -2.45922910       2.97562161      -3.58591141 
+O       4.53475359       8.54517687       2.01180751      -0.81193820      -1.11726132      -0.55723954 
+O       8.84438122       3.25749127       9.51752020       1.48405364       1.06759653      -0.01832202 
+O       4.02892087       3.32632740       9.63933377       0.83555642       0.76221409      -1.29552886 
+O       9.26386699       8.60957525       9.75634628      -1.85640414      -1.11713453       1.57057096 
+O       3.95360141       8.34335628       9.45096630      -1.33801729      -0.18798877      -0.29847411 
+O       9.31875357       3.08693141       4.53531566       2.13571501      -0.59758275      -0.80269601 
+O       4.22943237       3.30948759       4.35897636       0.06585391       1.08995589      -0.59920857 
+O       9.60577596       8.38714102       4.57571675      -0.18285055      -0.98774609      -0.73437649 
+O       4.39763726       8.49391623       4.47868922      -1.05748392       0.18445000      -0.89639710 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.33582 pbc="T T T"
+Zr       0.22908013       0.65565525      10.36714487      -1.66187900       2.72424644      -0.66137225 
+Zr       5.36528467       0.65020312      10.27909335       1.53442868      -1.47904814       0.09673337 
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+O       4.13411798       6.49279447       3.95681572       2.10819947       1.00981683      -0.64264909 
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+O       9.72138812       6.73080204       8.98877346      -2.25133763      -0.13782254      -0.28497678 
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+O       6.20509583       4.66796238       1.47419741       1.28443658       0.04605811       1.06206592 
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+O       6.48423101       9.93857960       1.44181607      -0.03812642      -0.61106833       1.32891042 
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+O       8.96752151       3.90314386       0.71621682       0.87393531       2.53044795       1.40816042 
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+O       9.44207613       9.21715085       5.89169293      -2.38831613      -0.23359914       2.76719208 
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+O       8.78690419       4.35424788       3.55347730       0.73332508      -0.28884156      -1.82352024 
+O       4.21480573       9.58840829       3.39831280       1.37395297      -1.53204768       1.02772218 
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+O       9.20273315       4.27125088       8.37947239      -1.72782494       0.65741109       2.74806581 
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+O       9.11188981       9.23685254       8.76220469       2.09620624      -0.62412319      -2.10152505 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290113.64166 pbc="T T T"
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+O       9.73244471       7.32764425       6.06745998       1.27333494      -1.02446788       3.76758611 
+O       4.92485600       2.51067744       6.29767436      -1.00246608      -2.24026616      -0.42874381 
+O       9.98027281       2.40751979       6.41579813      -0.34922918      -3.63689174      -1.41586699 
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+O       2.05119433       9.83273876       3.71793834       1.13386853       0.58573146       0.83696239 
+O       7.49026006       4.63426738       3.26137179      -2.07578646      -1.96526842       3.26269246 
+O       2.02553588       5.09240691       3.74190985      -1.32165938      -3.30005223       0.45228695 
+O       7.13312380       9.84471656       0.87717143       0.50179610       0.00001325       1.12783143 
+O       2.10413193       9.76278524       1.31823128       1.49784295      -0.59434194      -2.42516447 
+O       6.98098146       4.68542784       1.06811604       2.28551490      -0.35203759      -1.79351070 
+O       2.03713633       4.56191095       1.32296743       1.82460709       0.61952005      -1.20694768 
+O       7.15517339       9.42974092       6.17895087       0.42329394       0.90968230      -0.68435473 
+O       2.01013141       9.54770727       6.35647920      -0.41432928       0.83187997      -0.10023264 
+O       7.10892984       4.71344759       6.35647454       1.92358267      -3.31762040      -0.96092812 
+O       2.15264066       4.57375743       6.51817820      -1.48724499       0.84362950      -0.48696801 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290114.20692 pbc="T T T"
+Zr       1.68117669       3.11519149       9.30206675       0.34481735      -0.37583701      -2.02800971 
+Zr       7.06833911       2.82497624       8.87487933      -0.90483245       4.62549307      -0.57190733 
+Zr       1.83325376       8.06312401       8.94839058      -0.39510168      -0.92080082       1.76755377 
+Zr       6.55108258       8.05480506       8.98096857       1.00730995      -0.61688743      -1.88374107 
+Zr       1.83751404       3.00212375       4.01430052      -1.10686373      -0.51629744       0.93354655 
+Zr       6.96336684       3.00231020       3.68017812      -3.76627098       0.38744181       0.09310444 
+Zr       1.75135693       8.20192344       3.92657979      -0.37320856       0.32674367      -0.34476592 
+Zr       6.44938542       7.85156888       3.55898161       1.73610310      -0.19902515      -0.04529641 
+Zr       1.58439554       5.62094406       1.35367225       1.13533174      -1.04919689       0.30588393 
+Zr       6.73598868       5.53340860       1.07285410       0.61639094      -0.29617216      -1.12577325 
+Zr       1.72913250       0.87411140       1.46053786       0.88303118      -3.04824028      -0.62498864 
+Zr       6.60207700       0.49025734       0.95360479       2.13052324      -1.60375877       4.38662265 
+Zr       1.55699766       5.62358038       6.23419408      -0.43900716      -2.20739645       1.47772596 
+Zr       6.83457124       5.62981246       6.27045762       0.88456856      -1.33044851      -0.54714731 
+Zr       1.55533223       0.29264856       6.56410881       3.36319211       4.08830437      -2.67680396 
+Zr       6.90963992       0.58853082       6.40240440      -3.23493768      -0.39852272       1.79844088 
+Zr       4.30179268       3.17964391       1.39813952      -0.43524724      -2.91695246       0.14881915 
+Zr       9.45941321       3.18735556       1.41537531      -2.04504925      -4.34316857      -1.38717425 
+Zr       3.99154059       7.82109610       1.20012302       0.21956551       1.54159946       0.26465234 
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+Zr       4.10182642       3.11770016       6.45110775       2.50258634      -4.47923882      -2.64839950 
+Zr       9.62897312       2.82925670       6.48342120       2.02676473       1.25647979      -0.62136001 
+Zr       4.23882588       7.96832932       6.37024748      -1.38322089      -0.22887871       2.02841309 
+Zr       9.29670085       8.16963615       6.55008971      -0.78752729      -1.12898924      -1.62342616 
+Zr       4.54610897       5.48992687       8.82053988      -2.51085366      -1.09928736      -1.33848336 
+Zr       9.22531164       5.54430058       8.84549824      -1.22755421       0.10154263       0.89770991 
+Zr       4.36187760       0.71004978       8.88337328      -1.96126034      -0.92926138      -1.62470304 
+Zr       9.30459840       0.50542644       9.15700429       1.70278830      -0.52131441      -0.89359935 
+Zr       4.37598061       5.19779283       3.78515350      -2.25424462       0.10776676       0.26732123 
+Zr       9.24962222       5.58154531       3.58036362      -1.63605833       1.08247338       2.26583369 
+Zr       4.51279979       0.26187907       3.96319734      -3.66084644       4.02020350      -0.67011221 
+Zr       8.97417706       0.46520202       3.74644316       1.77252669      -1.08309394      -0.49583152 
+O       3.08999747       4.12162673       0.28912232      -0.92851920       1.60407142      -2.05050235 
+O       8.57371020       4.11410726      10.12580755      -2.24184683       0.31639264      -0.91801537 
+O       2.67887990       9.18125174       0.46188986       0.19405366      -0.69405752      -0.74047720 
+O       8.45364532       9.70473361       0.42970190      -3.73858150       0.34023130       0.17397265 
+O       3.09366975       4.29986439       5.30301204      -2.90043418       2.62798834      -1.66820044 
+O       7.94409466       4.42719758       4.77652983       0.31971457       0.94593337       0.58613939 
+O       2.66690081       9.20235909       5.47122069       2.64389677       0.12473313      -0.27413738 
+O       8.21240920       9.65527882       5.39107713      -1.38635605      -0.85407679       1.09847465 
+O       2.80743983       4.30420109       2.78420147       0.98621684       1.51826151      -0.81825025 
+O       7.78875134       4.01506026       2.23831546       1.93168116       1.98382113      -0.77223286 
+O       2.82819008       9.81288233       2.96769656      -1.13845307      -1.04297687       0.50729622 
+O       7.53800906       9.43337526       2.70792948       0.84555563      -1.79791332       1.22868687 
+O       3.13597296       4.00371779       7.75338238      -2.30647345       1.25510225       4.58918168 
+O       8.28135319       4.26747890       7.43855507      -2.08456070       0.15714905       0.02387159 
+O       3.18250932       9.32040278       8.16744278      -0.73601770      -1.15991362      -0.10055384 
+O       8.00564267       9.26455815       8.26649382       1.54615342       1.07520004      -1.54631805 
+O       5.69460092       4.29866292       9.90856085       1.27833797      -1.56789155       1.15130516 
+O       0.58428066       4.07508195       0.30314633       3.29546741       3.13368036      -1.75975215 
+O       5.38591321       9.24428884      10.25250751       0.32706519       1.63439743       0.03386631 
+O       0.29286919       9.08704422       9.91545196       1.99676000       0.90175970      -0.55947812 
+O       5.40779033       3.84822992       4.85083499       1.37533052       0.07660693      -1.08858638 
+O       0.47717157       4.05220026       5.20421296       0.17502669       1.82123927      -1.15962988 
+O       5.29689194       9.05373987       5.11136807       2.78876089      -1.99371523      -0.74467833 
+O       0.12244982       9.08044952       4.93158772       1.23026303      -0.11320117      -0.41922836 
+O       5.57567043       4.41550942       2.41257744      -1.38334538      -3.11010361      -0.21089303 
+O       0.34646432       4.31105491       2.60595667      -0.34576227       0.64149695       1.65431643 
+O       5.16631703       9.06838563       2.54357702      -0.28458025       0.22248269      -1.00613226 
+O       0.36064694       9.52275991       2.26407171       0.15289835       0.66436553       1.57128014 
+O       5.39378334       4.44692060       7.23879504       2.58090808       1.41033539       1.17139024 
+O       0.56901372       3.97491278       7.70041070       0.02171110       2.16409564       1.86951752 
+O       5.69987301       9.24756099       7.54585000      -0.93140481       1.78924859      -0.03074045 
+O       0.45889759       9.34500004       7.59513312      -1.54210470      -2.35911040       1.19816714 
+O       2.76187734       6.55484472       0.13535648       1.97853215       1.08314398      -1.32564792 
+O       7.69787774       6.51970666      10.11936352       2.88095401       1.67463831      -1.97488153 
+O       2.89825770       1.66499747      10.19692581       0.29033866      -0.80642904      -0.41170583 
+O       7.89775944       1.74380477      10.15687672      -0.91550325      -1.94223904       0.93311934 
+O       2.64478458       6.93884409       5.46367013       0.21266809       0.32177636      -1.88426995 
+O       8.00199779       6.93094638       4.83061381      -1.78125614       0.78552122       1.08599570 
+O       3.11819491       1.82056687       4.84387835       0.49222892      -0.50774272       0.06222364 
+O       7.71721098       1.88744308       5.11113411       2.97158653      -0.59776870      -0.13238782 
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+O       7.93820551       6.66545408       2.28063567       0.98095640       0.55544757       0.64180888 
+O       2.84998515       2.13277360       2.45567744       1.80417497      -1.11355662      -3.22350281 
+O       7.86975969       1.49001598       2.36785788       1.89837831       2.09285098       0.39174617 
+O       3.03908048       6.69642977       7.85305760      -0.53854202       0.27724848       0.24577058 
+O       7.96756020       6.89925614       7.55537163       0.42473484      -0.64860721      -0.54733252 
+O       3.32608843       1.39331017       7.18966265      -0.83762176      -1.01612846       2.73924379 
+O       8.40867788       1.74338759       7.65355532      -2.41862337      -2.31840166       0.89804800 
+O       5.51320644       6.79916728      10.07284683      -3.37900752      -0.74046309       2.66953781 
+O       0.39988536       6.79356726      10.12022566      -0.82065715      -1.18602196       2.44232298 
+O       5.41203883       1.70180761       0.12792971      -1.00557822       1.73397724      -0.92802203 
+O       0.10936868       1.83752390      10.27839910       1.98126078      -0.61409436       2.08024085 
+O       5.11177088       6.39825628       5.11655920       2.19538404       2.42765007       1.06858369 
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+O       0.66534101       1.55957823       5.21545291      -2.50098500      -0.46782500       1.19869096 
+O       5.37380204       6.56594018       2.31203606       0.97998953       1.72470705       0.44100412 
+O       0.61701317       6.81058442       2.69602812      -1.36307459       1.71332064      -1.70940715 
+O       5.46580901       1.74546103       2.91185025      -0.28100975      -0.42849717      -1.50065863 
+O       0.47163011       1.84861962       2.69227796      -1.88645624       0.13976866       0.43398185 
+O       5.58610828       6.84930747       7.64445289       0.15855873       0.00193715      -0.25202825 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290109.50218 pbc="T T T"
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+Zr       4.28086181       5.15831671       9.08450024      -0.75285426      -2.56950684       2.26098339 
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+O       7.62307818       4.28598529       7.89315406       2.58058474      -0.19077658       0.05474201 
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+O       5.23768632       3.67280510       7.85978330      -0.31764814       0.87942700       1.32076438 
+O       0.30579002       4.21758498       7.62982693       0.01461078       0.20217183       1.30671683 
+O       5.55170196       8.59293912       7.53737070      -2.01552922      -0.99253668       0.12760554 
+O      10.08842274       9.48697939       7.57552040       2.50872523       1.72602052       0.08059429 
+O       2.79476564       6.03925106      10.32613066       0.14694784       2.20505947      -1.76443334 
+O       7.87902926       6.53589316       0.24701299      -1.67439606      -0.15603727      -1.11131355 
+O       2.50068284       0.89339595       0.20701236       2.43503273       3.27938850      -3.18171519 
+O       7.52532665       1.54504575      10.02744410       2.64643308      -2.59129317       0.13683832 
+O       2.74136691       6.81462144       4.87083826      -0.99174117       0.41675877       2.72646951 
+O       7.35779091       7.04213139       5.62470100       0.89410429      -0.99607433       0.69465941 
+O       3.10096659       1.69250475       5.19876476      -2.25442440       0.08359798      -1.26339367 
+O       8.17358937       1.89897369       4.69874490      -0.04559365      -1.50814225      -1.10289760 
+O       3.16340683       6.70513316       2.44723967      -2.25486355       1.46551922      -1.60162668 
+O       8.16244099       6.50056496       2.70155867       0.46322818      -0.40857138       0.71854522 
+O       2.87800146       1.63798664       2.63493488      -1.30887812      -0.95775969       3.36688444 
+O       7.59166416       1.65602845       2.13002133       2.76425995       1.06261399       2.58300336 
+O       3.58691049       6.63029954       7.90252371      -3.28679266       2.59070497      -1.47177854 
+O       8.37468792       6.87277912       8.23656658       1.50105337       0.43304001      -1.92754228 
+O       2.69568506       1.68009694       7.73239622      -1.00016650       1.41577875       0.47741435 
+O       7.42422271       1.67208336       7.23445368       1.16453057       2.33353464       1.31871860 
+O       5.32128667       6.16394836       0.31997167       1.37922675      -2.24572035      -2.91794726 
+O       0.17954896       6.37067255      10.36219434       1.62370859      -1.22566632      -0.85170362 
+O       5.22090847       1.30700415       0.32077814      -1.02334878      -0.61736673      -1.06968353 
+O      10.02612033       1.21486041       0.53754891       0.07421046      -1.21467687      -0.44828461 
+O       4.98330021       6.42564110       5.22953097      -0.05588980      -0.14238833       1.73992856 
+O      10.01642594       6.98276302       5.05358674       0.69383830       0.09455520       0.79971025 
+O       5.54708199       1.34624833       5.29379103       0.36673896      -0.66180084      -2.82529223 
+O       0.37508253       1.95840959       5.93661456       2.07564518      -2.60282128      -1.42215660 
+O       5.59361467       6.59556586       2.88900479       0.47808966      -1.27742135      -1.78948619 
+O       0.71950744       6.44054211       2.54135316      -0.70847469       1.60336992       0.81980082 
+O       5.27993444       1.27241993       2.60185598       0.68596326       0.69271511       2.90763835 
+O       0.74191994       1.38846351       2.90657582      -3.50348820      -0.98239704       1.56195323 
+O       5.77313307       6.05389983       7.98359862       1.85984311       0.91300588       0.46576237 
+O       0.68724783       6.67016942       7.76158346      -0.11143564       0.67845162      -0.68695694 
+O       5.08031972       1.00327259       7.90886845      -0.11848116       0.62837012      -0.35221196 
+O       9.88262192       2.07175045       8.42977100      -1.31431795      -1.55592031      -0.82453657 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.14535 pbc="T T T"
+Zr       4.05103376       7.18290313       6.85616257      -0.88399404       0.55061629       1.14869005 
+Zr       9.14725454       7.07071531       6.89013388      -1.80484186       2.22579910       1.94839264 
+Zr       4.04885164       2.10223322       6.85638061       1.87793566      -0.33101283       2.33600520 
+Zr       9.38791115       2.14460166       7.07775943      -3.33415848       0.29106549      -2.22824342 
+Zr       3.92296721       7.35306296       1.78116175       3.27191360      -1.45660798      -2.67425595 
+Zr       9.13831110       7.15309808       1.92043227       0.70633558       0.75523223       1.35308162 
+Zr       3.81963204       1.82908869       1.63817004       1.17283983       3.19512778       0.25100393 
+Zr       9.27469335       2.30591552       1.84560260      -1.44138629      -0.13627134       0.03490121 
+Zr       4.28416234       9.79685245       9.66402775      -2.74764427      -2.10708711      -1.94513766 
+Zr       9.30914000       9.70678541       9.72121260       1.20558232       0.09748649      -1.72149698 
+Zr       4.19495690       4.91332611       9.78597229      -0.37567957      -1.94540220      -1.99482491 
+Zr       8.69143146       4.73335807       9.74489968       3.83986929       0.83964128      -0.34907472 
+Zr       4.07957570       9.77876944       4.18834292       2.49959552      -0.73204657       2.46523310 
+Zr       9.41956973       9.80065970       4.37205751      -1.71905509      -1.22445712       0.81693572 
+Zr       4.28102482       4.67732459       4.20757276      -2.17255618       1.92273174       2.40194088 
+Zr       9.26909146       4.76196167       4.33377274      -4.70876113      -1.46500197       0.96709195 
+Zr       6.62630978       7.57331253       9.87062898      -0.54498360       0.05634306      -1.30380570 
+Zr       1.51831331       7.07243548       9.68777562      -0.29366768      -1.39941427      -2.65483361 
+Zr       6.64972971       2.02349385       9.63202638      -2.14616850       5.66362025      -3.94233234 
+Zr       1.71381651       1.98517419       9.59009715      -0.88080999       2.50010939      -0.44065769 
+Zr       6.56491233       7.28903039       4.40813597       0.63700040       0.49394336       2.51966198 
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+Zr       6.83621541       9.80159442       7.23477663      -2.04922588      -1.75097917      -3.13612157 
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+Zr       6.68630889       4.60066754       7.19065440      -2.26856628       3.11694440      -3.56981622 
+Zr       1.50508570       4.69325465       7.29210220       0.15691401       0.60923684      -0.51983203 
+Zr       6.96241625      10.05603045       2.07171968       0.09367634      -5.15965002       1.19560801 
+Zr       1.51958773       9.69880181       1.89987105      -3.06759323       0.85772039      -1.57989587 
+Zr       6.57848387       4.58752480       2.10062687       2.16382710      -3.30194264      -1.00568396 
+Zr       1.39200284       4.72416641       1.91339241       1.43754935      -0.97730765      -2.59520062 
+O       5.24769989       8.59264098       8.61432962       2.04126192      -2.04940130       0.01493722 
+O       0.15322341       8.42741158       8.09848517      -0.48205321      -0.91716025       1.45053759 
+O       5.00804718       3.38451514       8.63751839       1.85613617       0.37017049      -1.84238393 
+O       0.35126937       3.18007432       8.24171443       1.02043824       0.34009684       1.55018293 
+O       5.50067660       8.55449083       3.15650051      -1.03121113       0.25818431       0.48852166 
+O       0.25789677       8.48027019       3.06760565       1.68808534      -0.93266159      -1.16535208 
+O       5.52114478       3.43328644       3.50251235      -0.46989338      -0.71616884      -2.73698842 
+O       0.07442973       3.18073238       3.35099307       2.50406491       0.98131683      -0.28747598 
+O       5.63147034       8.76990086       0.76801659      -0.70330126       1.82815870      -0.36120456 
+O       0.47281785       8.52116778       0.29889549      -0.78751648       1.35676298       1.88274642 
+O       5.18706999       3.75299749       0.81312477      -0.55107763      -0.12635850       0.60234773 
+O       0.07710677       3.61623111       0.72647881      -0.05841139       0.04240868      -0.22807959 
+O       5.51847396       8.30861168       6.11428662      -0.41692140       1.32620047      -0.77340393 
+O       0.53110072       8.63055316       5.55750252      -1.45467997       1.50075544      -0.69785122 
+O       5.72583277       3.31767144       5.69910001      -2.89544882       0.67482322       4.04066421 
+O       0.36165724       4.04875698       5.63019990       3.32130723      -2.16847371       2.22204035 
+O       7.78999136       8.91403254       8.70647403      -0.67997427      -0.86075267      -0.14434659 
+O       2.80746904       8.54872989       7.76030691      -0.30484189      -0.65853942       0.78363824 
+O       7.63378106       3.56151705       8.33711922       1.80260410      -0.40706015       2.98535947 
+O       2.65453163       3.58659943       8.78683481      -0.85426349      -1.64137864      -1.54856612 
+O       8.17190192       8.29596508       3.42920985      -0.65716648       2.33048915      -2.48825706 
+O       2.85607798       8.64904226       2.72226706       0.92688606      -2.22764693       1.32710111 
+O       7.92674971       3.30662832       3.15729670      -0.70263099       2.69199216      -0.02742567 
+O       2.60980475       3.52749602       3.27715848       2.61742511       1.00862687      -1.18587530 
+O       8.08220879       8.49362726       0.81265916       0.36394595       3.31138528      -0.17824562 
+O       3.02100785       8.30711378       0.15923001       0.42022212      -0.21564221       0.52970000 
+O       7.72785820       3.33186050       0.64737562       0.51620049       0.82385866      -1.57904571 
+O       2.58094333       3.25059077       0.76416229       0.30676929      -1.23905788       1.39052943 
+O       7.69647438       8.39398496       5.62699895       3.57150189       1.08666203       3.69589810 
+O       3.04677833       8.29954552       5.14250227       3.76091231       3.12468205       1.19729556 
+O       8.10931582       3.31637994       5.71387575       0.64735897      -0.29856300       1.53506673 
+O       2.94146991       3.56599488       5.97320696      -0.39433988      -1.59735356      -0.99334314 
+O       5.24544178       0.67014778       7.95220936       1.71488767       1.73699163      -0.67473043 
+O       0.38275004       0.51361866       8.14816546      -2.53226829       3.70506547       3.04369177 
+O       5.55739558       6.21674644       7.92355088      -0.20151202      -2.36298329       1.53112431 
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+O       5.44522244       0.90794512       2.54189611      -1.78585940       1.22228700       0.84115872 
+O       0.38070695       0.76040578       3.03394188      -0.59270691       1.23391438       0.31798896 
+O       5.74919731       6.03625389       2.90884643      -4.57387067       0.85299735       0.66763246 
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+O       5.23090970       6.50014264       0.39202266       0.28366213      -1.49607923      -0.48816682 
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+O       0.31757391       1.36424209       5.61209729       1.11831527      -1.91907230      -0.50245248 
+O       4.99221382       6.12454627       5.38145397       1.89100828      -1.85387339      -1.70978084 
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+O       2.69560011       5.88955945       0.51957569      -0.33557155      -0.63806523       1.62455357 
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+O       2.61472270       6.04027200       5.64895978       1.34362108      -1.76384808       0.10020075 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290112.38609 pbc="T T T"
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+Zr       8.37442300       6.33109411       7.53182024       0.55043178       0.00938076      -2.05113982 
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+O       4.88377234       2.22626049       5.74058888      -2.70504285       2.45982672       1.92855532 
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+O       7.36412548       2.36092888       3.70780507       0.49059308       2.43002886      -0.45412478 
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+O       7.26999972       7.17255865       1.12209298      -1.23755833      -0.95971490      -0.47989639 
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+O       9.82248844       9.65664515       8.75762331       1.03822108      -2.00879823       0.83078956 
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+O       4.93223373       9.92173294       3.98262169      -0.78094338      -1.14670727      -1.22916853 
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+O       9.19145826       0.01691197       0.89710990       2.43805567       0.72079831       0.40905488 
+O       5.06444369       5.11358429       1.41200581       2.13120935      -0.25845356      -0.95759041 
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+O       4.69403921       9.98910173       6.47394452       0.38244218       0.62432720      -1.17814997 
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+O       4.71027934       4.89684662       6.43535936      -1.58979091       0.79575705       1.28119063 
+O       9.48562001       4.72650338       6.84900862      -0.65611756       0.93378551      -0.65121095 
+O       7.22236572       9.89172666       8.70578917       1.72609309       1.54318303       0.03174262 
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+O       7.31974824       5.18107110       8.59205291      -1.96938812      -3.89860565       1.76367340 
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+O       7.75762807       4.57172507       1.21883155      -1.05030669       2.37347834      -0.26887617 
+O       2.71502056       4.72162038       1.09107869      -2.60571446       0.84019640       0.04359982 
+O       7.46579345       9.45867760       6.34379401       0.30716847       1.17574028      -1.61522395 
+O       2.20908557       9.50098734       6.29692075      -0.10048873       0.92424963       1.70876565 
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+O       1.70827915       4.34364074       6.03595947       2.02048700       0.87847812      -0.73504772 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.19725 pbc="T T T"
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+Zr       4.99011514       0.26934901       0.01899557       3.31793027      -2.17441935      -2.75378782 
+Zr       0.15324035       5.23895238      10.12761373       0.62183813       2.22815711       0.41277289 
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+Zr       0.26973816       0.32081300       5.11492559      -3.35379897       2.34175379       0.22968736 
+Zr       5.17474852      10.10172772       5.11852084      -0.03940156       0.50208531       0.01586674 
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+Zr       5.44861926       2.51007442       2.43605131      -3.41973901       2.18721441       0.58309227 
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+Zr       5.14927365       2.83942605       7.56195811      -0.53187817      -2.96471079      -2.21000608 
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+Zr       7.92830394       3.00844173       4.60221891      -2.51702388      -4.35823677       3.67139198 
+Zr       2.73195430       7.68792996       5.44493378       0.06030545      -1.16696854      -0.51016581 
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+O       1.27409412       1.00041230       1.08111498       0.87539771       0.41226607      -0.41253709 
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+O       0.96670904       5.77948688       1.99857723      -1.01656167       0.14819439      -1.71291599 
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+O       6.34783616       1.52766244       5.55973342       1.12575651       0.37806728       2.05175463 
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+O       6.48413006       6.54862019       3.14854329       3.06934773      -1.01722938       3.39931021 
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+O       5.98774781       1.12198652       8.28573537       0.76550466       1.39186353       1.33983868 
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+O       8.94382546       1.64674749       1.33037069       0.26017956      -0.10283589      -1.31840305 
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+O       8.96869241       1.85815517       6.25176292       1.14988600       0.33667138       0.04262144 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.27334 pbc="T T T"
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+O       3.35196561       9.65803041       2.44227425       0.79942774       2.31937965      -2.09820535 
+O       8.36694336      10.08031586       2.16184065      -1.14192213      -1.57336547       0.41096040 
+O       3.39174326       5.29474854       7.79231951      -2.72316640      -1.25196121      -2.11980687 
+O       8.49674647       4.53544104       8.17632818      -0.63832859       0.41605969       0.64740995 
+O       2.93344018       0.21609811       7.57645741       1.66038910      -1.54552321       1.26786064 
+O       8.08444265       9.95288201       7.55151508       1.22764307      -0.23928453      -0.59322209 
+O       6.10883282       4.74519845      10.12017506       0.09754087       1.20918270       0.14947382 
+O       1.03556150       5.01382187       9.87150156      -0.20799548      -0.83327503      -1.50425083 
+O       5.66471613       9.93606936       9.85912051       1.66848461      -1.01961340       1.25071860 
+O       0.81483062      10.03712321       9.73286469      -2.14314405       0.30345527       0.17783424 
+O       5.68058107       4.96969783       5.20471896      -1.70566956      -1.05143628      -3.90517124 
+O       0.55753234       4.76694607       4.65988188      -1.41662191       2.08634886      -0.20064122 
+O       6.02360788       9.89213606       4.45413165      -2.48727614       1.95903846       3.56870059 
+O       1.29588582       0.48962114       4.26665146      -1.08941694       0.27327580       0.14809879 
+O       5.96005719       5.07683588       2.39212682      -0.18846103      -1.99241678       0.35970541 
+O       0.87921089       4.85282401       1.99834103      -0.38846588      -0.03461690       0.49314530 
+O       5.68448379       9.89377547       2.25959944       0.08117798       1.17490263      -3.02107990 
+O       0.92833664       9.83080922       2.17563898      -2.46637865       0.01155517      -3.53899798 
+O       5.93058446       5.11275651       7.62149742       3.33146325      -2.90537055      -2.85257620 
+O       0.51065364       4.99595875       7.37010334       3.01385214       2.27792679       0.00377114 
+O       5.51252856       9.97287345       7.19618789      -0.50197318      -0.13293755       1.68363307 
+O       0.42389385      10.13300930       6.72523767      -0.20404959      -2.10486647       0.54054571 
+O       3.62105048       7.73214041       9.55174481       0.44759026      -0.59066852       3.09236421 
+O       8.37367974       7.67335344       9.79699546       2.23391486      -2.16504742       0.98609854 
+O       3.23031934       2.31074190       9.83718433       1.55555931       0.58948182      -1.22924324 
+O       8.47889518       2.22993278       9.68320029      -1.16242815       1.51646555       0.24500576 
+O       3.45614412       7.71703351       4.53725991      -0.89766229      -0.83278825      -0.66579085 
+O       8.32844376       7.35965361       4.65118036       0.81641463      -2.37634452       0.40300504 
+O       3.11113759       2.60109706       4.43308803       1.06018645      -1.47801926      -0.49391364 
+O       7.78006896       1.59040900       4.44627246      -0.62458094       2.53896859      -1.03990494 
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+O       8.73946857       7.53686938       1.91053484       2.90400470      -1.02549390       1.91006014 
+O       3.57026795       2.04677725       1.73586526      -0.29277514      -1.36724693       1.95238376 
+O       8.29793513       2.12152907       1.77223019      -0.96843572       1.83684161       2.18032401 
+O       3.11695702       7.81772412       7.12338544      -1.09896495       0.36933284      -0.56031669 
+O       8.15351180       7.23702902       7.43644147       1.26370938      -0.56838313      -1.80210014 
+O       2.98391559       2.70163063       7.04162409      -0.11073007       0.15373431      -0.67100549 
+O       8.01275947       2.22019552       7.13214735       1.26363169       0.19940872       0.60791448 
+O       6.01221778       7.36095746       0.21197415      -0.49984048      -0.23467913      -0.48803336 
+O       0.87503488       7.41461077      10.11691360       0.06010308       0.61309785       2.21040342 
+O       5.86423590       2.43110664      10.35647237       0.57039485      -3.40977539      -1.66075841 
+O       0.79246304       2.50674311      10.12540735       0.78356491      -1.61749529      -0.29022735 
+O       5.94869637       7.54635768       5.18026086       0.16522798      -1.27012473      -0.68661605 
+O       0.63544658       7.08191460       5.03266841       0.54868921       2.61412794      -0.99288029 
+O       5.36898566       1.97337672       5.30177839      -0.26126753       1.87927933      -1.92602818 
+O       0.08237412       2.53321023       4.83850496       0.08148879      -0.85401603       0.27532916 
+O       6.53851801       7.47461585       2.42526344      -5.36649338      -1.16853443       1.26489080 
+O       1.53262846       7.23836772       2.51133471      -1.60338695       0.68959778      -0.15812361 
+O       5.83284919       2.52012054       2.55946178      -0.09265323      -0.59354969       0.64378855 
+O       0.77980371       2.33797949       2.19566845       0.55611126      -0.24467416       1.28427500 
+O       5.80321161       7.48871282       8.08264358       1.15439557       4.16604875      -2.62106918 
+O       0.55626866       7.49477825       7.84906334       1.50096770       0.26133552      -1.96015443 
+O       5.46500135       2.52609127       7.67120705      -2.31527681      -2.43647254      -1.05429516 
+O       0.62453589       2.20378593       7.66653156       0.60169903       0.57429267       0.16142737 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290108.53391 pbc="T T T"
+Zr       5.83640588       0.47000982       5.60430977      -0.22476254       0.01440014      -0.50555695 
+Zr       0.95002165       0.51366345       5.19980054       0.78637414       0.78739016       0.71291824 
+Zr       6.25602294       5.61832389       5.18429902       1.40720651      -0.35797113       2.95236395 
+Zr       0.82986682       5.44458864       5.86849426       2.75937064       5.38986970       0.94542798 
+Zr       6.06028808       0.72764930       0.30634992      -1.16483545      -1.82516406       0.25033286 
+Zr       0.95201105       0.45284983       0.50119734       0.13097319      -1.52265846      -1.89823632 
+Zr       6.22687326       5.63674745       0.37180923       3.07011378      -0.12399859      -0.50027563 
+Zr       0.97560561       5.57744780       0.38940677      -1.13391368       4.82931052       0.82761517 
+Zr       6.07140420       2.87342765       7.90344328      -1.39174963       5.13491301       1.06048639 
+Zr       1.17520768       2.81568127       8.01359597      -2.63356464      -1.84587366       0.73662015 
+Zr       6.11163841       8.10181010       7.85650530       1.74075290      -1.12387009      -0.16354176 
+Zr       1.02108891       8.21461461       8.10563159       0.22297786      -2.12169697       0.32736818 
+Zr       6.25154761       3.02278585       2.73139203      -1.17765062       3.34593667       1.21516859 
+Zr       1.06943883       3.24358239       3.29719500       0.03701241       0.37557466      -2.87203574 
+Zr       6.04011319       8.32495698       2.85543097      -1.23120611       0.04506050      -1.46024912 
+Zr       1.15780921       8.43468317       2.81326434      -0.02071845      -4.05924193      -1.08004090 
+Zr       8.41815246       0.73573778       8.05251021       1.21655067      -0.37135420      -0.06787664 
+Zr       3.38047111       0.25839687       8.28118582       1.80394595       1.38271158      -0.10727936 
+Zr       8.47762689       5.35272563       7.96767591      -2.33206939       0.20025548       2.05372425 
+Zr       3.82578519       5.42871620       7.94580717      -1.97118545       1.45641537       0.70186330 
+Zr       8.19540207       0.61651966       2.66989987       4.86854997      -1.48982661      -2.89342040 
+Zr       3.52774856       0.60349793       2.67200970      -0.09048323      -2.19968856       0.36541238 
+Zr       8.69836038       5.76535990       3.01020518       0.94737359       0.32631231      -2.68193792 
+Zr       3.47119493       5.62106082       3.06815725      -0.98113286       3.71984296      -1.37433335 
+Zr       8.84037585       3.03685181       5.65562682      -5.93908026       0.79287125      -4.20949671 
+Zr       3.51725904       3.25945304       5.52534964      -0.12756936      -2.79107727      -0.64755308 
+Zr       8.85846992       8.38060042       5.21300836      -2.21647647       1.01559910       1.45442033 
+Zr       3.60602072       7.90332570       5.49806787      -2.17640280       0.61773014       1.31277477 
+Zr       8.85714690       3.23685129       0.41040021      -0.08230427       3.12444447      -1.92968018 
+Zr       3.24535631       3.28451118       0.41044297       3.14047468      -1.04651253      -4.03913640 
+Zr       8.41719110       8.14441928      10.18455280       4.25181993      -1.83688139       5.22678483 
+Zr       3.56150237       7.86802427       0.12928777      -1.16289780      -0.23053528       1.44134606 
+O       7.36334461       2.01702856       6.66657146      -0.28892730      -4.92134651      -1.47765404 
+O       2.09777761       1.67787376       6.51023260       1.20797998       1.05111714       2.39832935 
+O       7.32338243       6.79500404       6.55134879       0.13330043      -0.95145488      -1.36864085 
+O       2.36337350       6.78198234       6.76192857      -1.43117105      -1.69518895      -0.55006521 
+O       7.43207050       2.14129420       1.13739917      -4.07457672      -3.97196782       2.13953602 
+O       2.50341791       1.72469439       1.31917933      -2.33323726      -0.59849848       1.89807057 
+O       7.78692007       6.79970712       1.18823983      -1.42382961      -0.19367116       0.69475002 
+O       2.30110408       6.83493725       1.71784462       1.78881203       0.11700419      -2.58490737 
+O       6.80481350       1.69701882       9.19947343       3.38677546      -1.41521802      -1.34238279 
+O       2.17611707       1.61901635       9.33014115      -0.59406082       0.21503259      -0.78479926 
+O       7.45238243       6.80891122       9.10391612      -0.37900985       0.61096833      -0.68793939 
+O       2.25915084       6.53575406       9.13983368       2.43202127       1.36000447       0.87983927 
+O       6.97137016       1.50615659       3.78803745       0.28240957       3.10590664       1.40662280 
+O       2.27666612       1.96834070       4.21451195       0.12732069       1.82894599      -2.15669598 
+O       7.23517954       6.98265239       3.80735322       0.59157093      -1.16916679       0.78015077 
+O       2.18730495       7.12324410       4.09418227       1.13904255      -0.16802523       0.54675190 
+O       9.74904297       1.75214177       6.56384294       2.65503209      -3.68555167       3.14560635 
+O       4.74219252       1.55519096       7.27994946      -0.30473680      -1.01442636      -1.95043553 
+O       9.77586495       6.67509820       7.25929039       2.77417859       1.89809058      -0.01046335 
+O       4.88059753       6.81750940       6.78461419      -0.32047563      -1.57137286       1.59242065 
+O       9.44658135       1.43726217       1.24968491       2.42304948       4.08822061      -0.43285710 
+O       4.96491514       1.71851211       1.97876362       0.52240033       0.23702999      -0.27173661 
+O       9.94227415       7.04455626       2.21752175       0.06080041      -1.29383918       1.02002053 
+O       5.05039320       6.81578147       1.91240033      -0.66037958       0.16705545      -0.84440823 
+O       9.47710831       2.49694589       8.99738411       0.09047065      -1.43500837      -0.62703514 
+O       4.46948347       1.42060555      10.00484833      -3.00236353       1.56194771      -0.47394086 
+O       0.26072073       7.50952651      10.25125794      -1.74202691       0.59916183      -2.47829379 
+O       4.96618685       6.48450296       9.30173297      -1.03829813       1.66669205       0.96879722 
+O       9.74009566       1.94593089       4.21199828       1.29178871       0.08578325      -2.84932045 
+O       4.93910182       1.98436295       4.66410368      -1.03801684      -0.36246073       0.68027925 
+O       9.72500301       6.87850275       4.73669574       0.39976552      -1.71352799       0.22463712 
+O       4.68251951       6.62626648       4.48407381       0.24650370      -0.10281596      -2.57510545 
+O       7.40431564       4.15808707       6.65866241      -1.28722372       2.01995383       1.07281207 
+O       2.21149319       4.17085216       7.15270072       1.32989843       1.12517392      -2.09543117 
+O       7.65742122       9.26671917       6.66852499      -1.29931083       2.09758812       0.35097859 
+O       2.63393696       9.08318086       6.98229255      -1.47933412       1.24408494       1.41434458 
+O       7.46456494       4.25356774       1.72161947      -0.37144792       2.97124262       0.31559080 
+O       2.18834521       4.33644940       1.75307231       0.57885664      -0.77435376       1.64078545 
+O       7.15845812       9.31012435       1.37484152       1.58756772       0.76810169       1.17173571 
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+O       7.17234987       4.27422021       9.40523224      -0.20508932      -0.55512004      -0.11709568 
+O       1.64976966       4.30212957       9.55914586       4.23434870      -4.64559979       0.44214509 
+O       7.47083842       9.35330649       9.10798748      -0.95529309       2.55565802      -1.03176619 
+O       2.11850993       9.07489777       9.70196705       1.87356408       0.98712116      -2.70471810 
+O       7.66347524       4.18803257       4.23860561      -1.42869757       1.10736502      -0.76795272 
+O       2.35905967       4.70843101       4.61186964       0.48711883      -2.10634512      -0.15882612 
+O       7.20358946       9.57569702       3.93084744       0.44289161      -3.68535706       2.75343061 
+O       2.28936632       9.76249328       3.97340535      -1.46654192      -0.47470570       1.32876527 
+O       9.78724396       4.18301184       6.75637485       3.08947957       1.58962206       2.65312823 
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+O       0.11111905       9.36865495       6.49353928      -0.84505755      -1.66129188      -1.24778641 
+O       4.97963703       9.18947322       6.76739734       0.58034396       1.90419531      -1.91119117 
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+O       9.87869453       9.58077696       1.62330066       0.34795382      -2.98131402      -0.61953913 
+O       4.87389142       9.45179371       1.29151913      -2.46952815      -1.38100316       2.17485472 
+O       9.71874129       4.90691092       9.54957562      -2.87542136       0.47358910      -0.59984885 
+O       4.44255087       3.64810622       8.91951911      -2.00040706       2.39856151       0.06399496 
+O      10.07234518       9.87537946       8.79772567      -0.42747122      -0.11067190       1.42827713 
+O       4.95907491       9.46768968       9.01921080      -0.78623902      -2.28074403       2.00394712 
+O       0.17738107       4.65452229       4.22190985      -2.57444845      -1.53056579      -0.39275910 
+O       4.66718816       4.26055236       3.70195578       2.09032058      -1.61724289       0.57765410 
+O      10.04333931       9.51696931       3.83190711      -3.35532825       0.93722263       3.05324486 
+O       4.51826597       9.40370772       4.44279267       3.18840620       0.82456427      -3.38415969 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290108.36939 pbc="T T T"
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+Zr       7.69171354       4.39050937       8.42197669      -1.51186593       0.61106445       3.34839723 
+Zr       2.45592570       9.59693895       8.63238762       2.00475472      -1.91903970      -3.24342688 
+Zr       7.43852813       9.48106988       8.34404429       0.46969004       0.40086319       2.16858446 
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+Zr       7.46065504       9.54271827       3.30694284       0.67632338       2.83407971      -3.17100448 
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+Zr       7.85344269       7.30976527       0.48658449      -1.33930612      -6.14270979      -0.23201823 
+Zr       2.79469367       1.80322876       0.61782329       1.01175555       3.95303169      -0.80376303 
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+Zr       7.57880841       7.19360716       5.72869374       0.41335212      -2.36704367       0.08537487 
+Zr       2.21384821       1.78410565       5.74138578       1.67590480       3.35270540       3.84709436 
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+Zr       0.07150331       4.77356172       0.68629211      -0.91677332      -5.16834869      -3.22956703 
+Zr       5.30516800       9.42637523       0.45431761      -2.57817398       0.98828256       2.05174309 
+Zr       0.12670890       9.50195508       0.46029101      -3.03883598       0.62137402       3.11562526 
+Zr       5.17263789       4.32627956       5.59100898      -0.92613069      -1.08208249       0.04941531 
+Zr       9.68162879       4.35995624       5.54407969       4.51300928      -0.26042899      -1.27074403 
+Zr       4.86121320       9.32191220       5.83105782      -0.88818143       1.27646098       1.10535320 
+Zr      10.08867895       9.50387109       5.73889807      -0.62916854       2.24943661      -2.39012866 
+Zr       4.72352871       6.75396939       7.99462332       3.16236997       0.69332058       2.33409694 
+Zr      10.12480473       6.93540904       8.08374088      -1.23836827      -2.16171503       0.77755228 
+Zr       4.99706293       1.96436837       8.21026910      -3.45830494      -0.67788658       2.93419381 
+Zr       0.02330657       1.78523266       8.47674013      -0.19687481       2.11873766       0.31932375 
+Zr       4.97827820       7.05640371       3.32663013       1.37903381      -1.81820910       0.44305268 
+Zr       9.97566576       7.20308023       3.24064225       1.51428467       1.02783339      -0.44477976 
+Zr       5.17025088       1.82205286       3.12459031       0.69189698       2.64562929       1.07665415 
+Zr       0.30255997       2.15851082       2.92344380      -2.32996128      -3.50396079       0.40668787 
+O       4.12963963       5.60096900       9.65892718      -5.03654745       0.48347860       0.74665862 
+O       8.67070696       5.71114419       9.76400852       2.70860385      -0.16891139      -0.03556895 
+O       3.46839894       0.28025911      10.05864940       1.91958193      -0.61258695       0.40635966 
+O       8.72939775       0.78277361       9.66658707       0.40017332      -3.10202954       0.66864474 
+O       3.92386629       5.60523895       4.53800047      -1.10993737       0.85206831       1.19315168 
+O       9.09566503       6.10829356       4.75668362      -0.64569138      -0.65965754      -0.62437158 
+O       3.67333673       0.68048235       4.86767273      -0.18378203      -0.98115195      -1.28013693 
+O       8.47741586       0.69680164       4.64301650       0.48358423      -0.65693244       0.94674477 
+O       4.20310270       5.07679021       2.18861833       1.01841417       1.73014253       1.03194453 
+O       9.20729450       5.73586330       2.03925999      -0.23878033       1.13928654       1.63725100 
+O       4.08008728       0.21655478       2.26377662       1.47990363       1.41376203      -1.70717584 
+O       8.76618415       0.61118360       2.12366223       2.94909450      -0.08055281       0.54818312 
+O       3.55361031       5.53777836       7.07681573       1.15146514      -0.24266045      -0.44803569 
+O       8.36751738       5.81326103       7.11885629       2.65541709       1.49587241       0.31652110 
+O       3.58820123       0.53484679       7.44213340       1.45302067       0.34614506      -0.64967057 
+O       8.75143803       0.72988559       7.36211381       3.10412103       1.51556702      -0.29543865 
+O       6.28804012       6.02242792       9.26400144       0.97190948      -0.93165959      -1.08029046 
+O       1.11151744       5.65956809       9.56196214       0.32045967       2.05135410       0.35434484 
+O       6.00940838       0.83902288       9.76909098      -0.29091045      -0.55837839      -4.04578542 
+O       1.13473451       0.57762506       9.70674674       0.08762250       0.58892799      -0.68786805 
+O       6.51331807       5.58988826       4.13459544       0.21784920       0.29887521      -2.17208940 
+O       1.36875141       5.97476721       4.16783750       0.32914565      -1.48747182      -0.14787936 
+O       5.90639078       0.19447576       4.38120322       1.16488951       2.10216583      -1.11761452 
+O       1.26240105       0.62488645       4.44878686      -1.85508877      -0.73901554      -1.56314056 
+O       7.02860335       5.22481803       1.26408336      -0.42458545       2.65007722      -1.34527452 
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+O       1.25654373       5.48983293       7.30520080      -2.42187963       2.19274988      -3.26314324 
+O       6.40549740       0.61732670       7.15948047      -5.06729014      -1.92978699       0.50087946 
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+O       9.06908743       8.17853419       9.32853496       0.10393115       1.68514378       0.84901531 
+O       3.81839272       3.14510807       9.33112792      -0.61830138      -1.43784606       0.28274966 
+O       8.91714135       3.23318612       9.68469537      -0.06073991       0.93850365      -4.38795434 
+O       3.71403877       8.22267853       4.49863295      -0.37925003       0.34586393      -0.09398402 
+O       8.77013783       8.46754437       4.26880820      -0.17040525      -1.44392268       1.54295889 
+O       3.88108131       3.20994832       4.28957489      -0.02711496      -0.88550429      -3.53781737 
+O       9.11944209       3.21730927       3.79796219      -3.39225142       4.05129093       3.02356000 
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+O       8.72533916       8.29441207       1.74122199       1.87188450       0.75070026       1.22209135 
+O       4.62004030       2.73694900       1.31519537      -2.16794140      -1.45603381       1.13734083 
+O       9.29233733       3.03752440       1.44667626       0.68717728       1.60467861       0.80304693 
+O       3.37119462       8.17093466       6.96121435       0.06982287      -0.37201312       0.26426501 
+O       8.48103587       8.65918305       6.84536933       0.66765536      -1.93039713      -0.65786124 
+O       3.62037547       3.12856946       6.52459739       1.67209430      -0.47137878       1.46856136 
+O       8.57947906       3.44273504       6.70346274      -1.43750225      -3.24289216       1.59074462 
+O       6.72304727       8.44469899      10.01168725      -1.21482228       2.10447138      -3.00908337 
+O       1.37383721       7.91429277       9.32049641       0.41510589       2.81939833       0.15172299 
+O       6.39062751       3.24861129       9.99658146       0.29162623       1.08264829      -1.59050210 
+O       1.25337218       3.26434875       9.57876049      -0.54372697      -2.55257096       2.97352832 
+O       6.18625260       8.13283171       4.76236014      -0.39894173      -0.07554265      -1.82857918 
+O       1.05042868       8.38717734       4.15227841       1.42831236       1.61558899       0.76818646 
+O       6.49421689       3.11068837       4.69485961       0.00682626      -1.48750716       0.48597675 
+O       1.11109514       3.07727529       4.61163595       1.52973533       1.69000466       0.31200354 
+O       6.21715600       7.78962822       1.90052011       0.80891593       1.35079237       0.35390610 
+O       1.13231456       8.12834321       1.55658097      -0.26170881       0.02654489      -0.73478978 
+O       6.86762787       2.87678105       2.21740224      -2.17195696      -1.50919590       0.61209056 
+O       1.72032385       2.86616581       1.90701726       2.11935545       6.73626771       1.80856076 
+O       5.83666380       8.33993227       7.38584060       1.37452257       1.18993671       0.37571481 
+O       0.82502047       8.01476052       6.56076996       0.76512363      -2.96437906       1.05302748 
+O       6.14684657       3.21746733       7.43459715       2.43289221       2.61603797      -2.53450617 
+O       1.12838613       2.98111675       7.23609362      -0.98070442      -1.02645514      -0.66660192 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.62141 pbc="T T T"
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+Zr       0.22467902       8.72881686       6.10663532      -4.74625644       2.38418712      -0.66570082 
+Zr       5.00923335       3.81102933       6.45210737      -1.83739949       0.90437765       0.46262696 
+Zr       0.25369737       3.60811902       6.20412436      -1.91028810       1.05085196       1.91559052 
+Zr       5.16573019       9.03587700       1.33080955      -0.62790829       0.64876170      -1.61534597 
+Zr      10.02138951       8.85895849       0.96136129      -0.95014079       1.40690338      -0.07170202 
+Zr       5.34005452       3.90826235       1.01384044      -0.85597180      -4.24958194       1.60275463 
+Zr      10.08968475       3.61623619       1.25644245       0.38487176       0.72400060      -1.58843211 
+Zr       4.80066589       1.11231015       8.96472341       2.43864261       0.73418613      -1.65256958 
+Zr       0.02959441       1.10638148       8.63119739      -4.37879802       4.40212985       3.69614372 
+Zr       4.65097035       6.36151358       8.98555092       4.75037527       0.39030497      -3.71899172 
+Zr       9.93737108       6.36550455       8.88728312       0.46641238       0.72649856       1.83527082 
+Zr       5.37966069       1.48945234       3.48105802      -1.33485109      -0.80013861       0.56675243 
+Zr       0.17660660       1.04617395       3.73261686      -2.96340294      -0.89892618      -2.69713687 
+Zr       5.11538254       6.38341855       3.68731182      -0.33962868      -2.04846314       2.81707274 
+Zr      10.07003251       6.26368968       3.73099524       0.05791128      -0.87189906      -0.49270854 
+Zr       7.27505271       8.79953751       8.92563979       2.15071716      -2.13253273      -3.65322846 
+Zr       2.15558101       8.85425239       8.70854120       4.21436708      -1.95677932       0.33404633 
+Zr       7.46663730       3.75769622       8.96323752      -0.80482787      -0.33094241      -3.26710991 
+Zr       2.57455014       3.82142931       9.17094176      -1.47061185      -2.29847598      -2.92304038 
+Zr       7.55373282       8.74697095       3.80358826       2.28870724       3.75592476      -0.20290334 
+Zr       2.64312290       8.64596725       3.55909411       0.23310244       0.35989299      -0.44236549 
+Zr       7.72158486       3.97360589       3.89001438      -3.11147687      -3.09200243       2.51369640 
+Zr       2.61922616       3.99493700       3.65332864      -0.28243964       0.41730634      -0.04919568 
+Zr       7.41455281       1.33968191       6.34485572       1.38601381      -0.75184078      -2.54754274 
+Zr       2.63120349       1.05904975       6.06501911       0.34071381       2.76391285       0.62401805 
+Zr       7.78207258       6.52188886       6.36843715      -2.08250983      -3.13602252       2.03938017 
+Zr       2.34720852       6.12688045       6.47639139      -0.54358798       1.44437644      -1.75359083 
+Zr       7.73601957       1.21222995       1.20664031       1.15126389       2.39310555      -1.28243034 
+Zr       2.56566770       1.37451466       1.04457762      -0.47126682      -2.34006374       1.01342261 
+Zr       7.63836383       6.34084036       1.07048373      -0.26451112      -0.07348824       0.73508739 
+Zr       2.43010822       6.23364100       1.03598256      -0.05963622      -1.05121287       1.16174858 
+O       5.99547263      10.11234308       7.44373680      -0.41628310      -0.84145057       2.80939280 
+O       0.90949386       0.21061549       7.36679608       3.86495409      -4.56490585      -4.12216681 
+O       5.93744359       5.00811873       7.69270497      -0.12848075      -1.15319271       1.06141899 
+O       0.72539603       5.08281858       7.67072445       1.22477340       0.19530182      -2.82216713 
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+O       1.27309536       9.65206545       2.11424549       0.49990930       1.38779652       0.84347054 
+O       5.98360073       5.47762945       2.11536990       1.75311753      -0.96099358       0.85037018 
+O       0.90076308       4.84248708       2.35578818       2.25132946      -1.26049474       1.04374567 
+O       6.58086602       9.83051053      10.35982932      -1.31781082       2.28893365       0.60666451 
+O       1.19302448      10.00300744       9.81650743      -0.83207086       3.44630135       1.98946193 
+O       6.49922621       4.96225516      10.35245100       3.90602439       1.29458404      -3.18005929 
+O       1.47491396       5.07076271      10.14061069      -1.09433055       0.63607148       0.51890902 
+O       6.46826713      10.10578278       5.04620959      -0.49725412       0.83594984      -1.62320872 
+O       1.73866154      10.00995350       4.77398183      -4.73456904      -0.30614296      -0.51671512 
+O       6.60934364       5.22528244       5.23133577      -2.90987512      -1.46874147      -2.45065343 
+O       1.27316837       5.09782439       4.89418407      -0.56739244      -0.99967777       0.80107486 
+O       8.42452732       0.20791361       7.58489567       1.71206223      -0.26585184       2.04845382 
+O       3.48923245       9.94535989       7.31868327       0.17129998       0.33134977       1.55421860 
+O       8.21738078       5.66912859       8.23441413      -0.35610790      -2.77351939       0.71963314 
+O       3.38937364       5.10120742       7.67689316       0.79325641      -2.18941035       1.94947155 
+O       8.90023103       0.11015883       2.39184519       0.68634462      -1.81069294       0.13286837 
+O       3.79193654       0.43131322       2.50546555       0.78350380      -0.48632860      -1.81218867 
+O       8.70963965       4.93537108       2.72957550       1.33486507       3.33266957      -2.65983082 
+O       3.52849294       5.45421833       2.72908791      -0.30290596       0.94897706      -1.21890271 
+O       9.13920035       0.33879897      10.27223154      -0.87110362      -1.18180639       0.31695838 
+O       3.69072834       9.92376724      10.17934533       0.97026906       0.38672129      -0.19397884 
+O       9.27195963       5.39564648       0.43532300      -0.04223188       0.11084055      -1.69756597 
+O       4.04309004       4.83019622      10.22078123      -1.86500260       0.70926453       0.07251240 
+O       9.20555956      10.06828345       4.86772644      -0.67509488      -3.23521054       1.26904458 
+O       3.85969273       0.10573449       4.78929917       3.26890417       1.22866432       1.36114861 
+O       9.00543251       5.00735591       5.20031898       1.35263343      -1.47160448       0.78884767 
+O       3.73935923       5.42084282       5.09606913       1.71189374      -1.42801043       0.31291536 
+O       6.34709037       2.21217343       7.67248418      -0.68828070       3.53382327       2.70896087 
+O       1.05339198       2.63603336       7.83600687       1.39732270       0.20896714      -0.02235469 
+O       6.17947311       7.49120994       7.63204099      -0.07838493       1.54723211       0.77278592 
+O       1.26059735       7.61822830       7.48181513      -1.30436421      -1.16006801       1.48871162 
+O       6.59798155       2.73734002       2.24886549       0.47565118       0.33929712       1.72738362 
+O       1.47897928       2.29820036       2.62849119       1.47055941       0.36966241      -0.32669552 
+O       6.08043128       7.84480113       2.62357807       0.93985929       0.89804930       0.27673275 
+O       1.51318728       6.98885041       2.49678621      -1.75788608       4.45646945       2.66173199 
+O       6.09106144       2.14756913      10.30820602       0.61219920       0.72769525      -0.98586215 
+O       1.30134520       2.59280861      10.30437589      -1.04378025      -1.19242181       1.43671937 
+O       6.26498938       7.41205258      10.30444152      -2.91785176       0.20957165      -0.07205920 
+O       1.07572841       7.69356748      10.11057187      -1.80367962      -1.08383458       1.10202604 
+O       5.67741849       2.41632499       5.17719403       0.48387035       0.56734906      -0.83575557 
+O       0.50611986       1.82150089       5.44917538       1.89128272       1.14056306       0.28606708 
+O       6.75627568       7.71653030       5.21374271      -3.71853103      -1.06861003       0.96674156 
+O       1.35335694       7.63685317       5.12430177       2.01224383      -1.58437338      -3.10662542 
+O       8.64371770       3.08081338       7.10535574       0.48298573       0.05893953       0.52035114 
+O       3.99459465       2.38681825       7.74381657      -1.30491974       0.34578849      -0.26766574 
+O       8.85189258       7.73440093       7.52192726       1.87477513       2.25567150       0.49332289 
+O       3.63578383       7.54448818       7.38332520       1.52263542      -0.51286188       0.27410674 
+O       9.07266763       2.53872334       2.40174778       0.67794778      -1.02110702      -0.82551320 
+O       4.20863992       3.13182560       2.41198474      -2.38237551      -2.45643374       2.62690530 
+O       8.67699675       7.64658462       2.52153248       1.77824215      -0.79986602      -1.19247821 
+O       3.61297732       7.95463185       1.69712719       0.00330715      -0.16746194       1.57194583 
+O       8.70347048       2.91310249      10.18730305      -0.17553137      -0.96208416      -0.36590030 
+O       3.68180598       2.37733891      10.19354178      -0.20561984       0.25237798       1.20793129 
+O       8.62901322       7.65297107      10.20679477       0.26351095       1.78461367      -0.60246772 
+O       3.14308830       7.11346889       9.83275222       1.08461348       2.67610257      -1.96507698 
+O       8.15194793       2.17405294       4.45897943      -0.08129200      -0.10483899       2.46444686 
+O       2.94951092       3.18215979       5.51281629      -0.47049747      -1.85946388      -0.53863419 
+O       9.00585365       7.34079470       5.09034739       2.49099571       2.99574901      -1.91374866 
+O       4.15346618       7.73550689       4.68951611      -1.20893216       1.73396715      -1.15130509 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290114.56425 pbc="T T T"
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+Zr       1.25289140       1.45687421       5.30229085       4.26674706      -3.41964413      -3.18180254 
+Zr       6.30017231       6.39292756       5.08071613       0.53563284      -2.18578284       0.56432340 
+Zr       1.30799091       6.13807384       4.96382976       0.03480467       1.79266398       2.64682819 
+Zr       6.39064030       1.23297900      10.19432393       0.17749550      -0.32976043       0.85308829 
+Zr       1.52873969       0.90003711       0.28569973      -1.86460275       1.35566773      -4.41677961 
+Zr       6.53281855       6.42277326      10.16479333      -0.45513353      -2.51589244      -2.29131144 
+Zr       1.60512452       6.23647308       0.13761821      -1.28654562      -1.08224322      -0.29761737 
+Zr       6.28410245       3.69682859       7.64768314       0.76630588      -0.63267433       1.95053169 
+Zr       1.38903400       3.54148344       8.08842779       0.22230564      -1.37670560      -0.03787173 
+Zr       6.49388107       8.88981007       7.56262274      -2.38033891       0.02108985       1.82184437 
+Zr       1.30365597       8.82813612       7.45769616      -0.70585544       0.19914712       1.35921404 
+Zr       6.48040341       3.73745642       2.51126525      -1.38309537      -1.68983577       0.86064310 
+Zr       1.61176631       3.71034715       2.73101439      -3.90508422       0.46057604      -3.05324781 
+Zr       6.56909440       8.97214556       2.26169924       0.25545773       1.36838850       1.59023638 
+Zr       1.58119146       8.81307773       2.65017708      -1.32422743       0.29064780      -2.20639729 
+Zr       8.86135972       1.23551665       7.81320009       1.14403834      -0.73423405       1.54653588 
+Zr       4.02933242       0.88506958       7.57882033      -2.55270812       3.25383075       2.31662159 
+Zr       9.14418456       6.11058706       7.71041503       1.65875234       1.98670815       0.70970983 
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+Zr       9.05229800       1.57682707       2.62150507       1.80535197      -4.54348619       1.66470579 
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+Zr       9.06425173       6.60803397       2.49025874      -1.02161109      -2.98592033      -0.78472831 
+Zr       4.10279758       6.36726900       2.71578712       0.48095440      -1.73433430      -2.44147372 
+Zr       9.20396872       3.67707137       5.39660877      -3.06535967       1.14260647      -0.00939745 
+Zr       3.82775828       3.72409960       5.20095675       0.61041407      -0.55856084       1.79655981 
+Zr       8.69082759       8.76536502       5.22113657       1.25756841       0.09721789      -1.96070253 
+Zr       3.90293281       8.81649043       5.02360055      -0.18008449      -0.22487130       0.95037508 
+Zr       9.05756506       3.87512429       0.19846749       0.98178867      -2.70436519      -2.11605562 
+Zr       3.94895974       3.71317687      10.37338876       2.68257807      -1.41465943      -0.86968495 
+Zr       8.96486893       8.75002284      10.17194087       2.52701546       3.27076646       0.22862659 
+Zr       3.92018215       8.62572808      10.19107033       1.77796558       2.04016648       0.59610680 
+O       7.65748646       2.40284200       6.70785399       1.62848697      -0.20916160       0.08668057 
+O       2.75577124       2.47118799       6.70736328      -0.94886442       0.40802416       1.10786673 
+O       7.41494145       7.46824361       6.76596526       3.29017000      -2.50097863      -2.86588414 
+O       2.72094234       7.62064947       6.26026644      -2.79497755       0.53701741       2.34226255 
+O       7.72606074       2.36673683       1.58797920      -2.33182875       2.19095017      -3.18884326 
+O       2.72730868       2.57968196       1.71178054       1.49216065      -4.26239850      -2.41562999 
+O       7.60835632       7.49684472       1.23173739       0.64354676       2.36596331       1.34376512 
+O       2.69575791       7.30166821       1.44929181      -0.40905332       2.19139483       0.83264009 
+O       7.30735671       2.81371681       9.35608073       2.23790816       0.24766641      -0.08929636 
+O       2.65877392       2.15229121       9.60988953      -0.75029129       2.06330661      -0.50908446 
+O       7.95425832       7.52335194       9.18701574      -0.73597477      -1.34791973      -1.94156493 
+O       2.83565086       7.28420438       9.30681042       1.01440259      -0.59998776      -0.67904052 
+O       7.88190608       2.34145177       4.11744656       0.63303484       2.96691184       0.89225691 
+O       2.72734131       2.46241920       4.21175473      -0.87738691      -0.30863527      -0.78042591 
+O       7.73005578       7.27611786       3.92055117       0.27607366       3.42214135       2.29049381 
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+O       0.20865092       2.21116857       6.62753010      -2.99107060       2.07916283       1.96309691 
+O       5.18511368       2.41487897       6.15634335      -0.32286752      -0.42513725       2.30808126 
+O       9.85647425       7.08574818       6.00769706       0.52502657       2.33663106       0.05225931 
+O       5.05769386       7.54680147       6.18366625       0.56402245      -0.85513557      -0.45897056 
+O      10.14537287       2.74657825       1.45168332       2.14083411       1.50034639      -2.12581590 
+O       5.34246603       2.33083912       1.17652233      -1.47562556      -0.50923499      -0.95711988 
+O       0.12391614       7.74174424       0.91029035       0.43470820      -0.23574921       0.48657374 
+O       5.12729306       7.13840136       0.82834270      -0.74017570       0.81213043       2.77600307 
+O      10.12758807       2.37054236       9.09209069      -0.27012089       2.36133512      -0.16575904 
+O       4.87179193       2.61497874       8.63269330       0.83106202      -1.54115914      -0.68743608 
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+O       0.06060057       2.88739569       3.84331227       1.03241710      -1.64960042       1.74724116 
+O       5.18704097       2.71108354       3.89815668       0.33250406       1.81466473      -1.98687132 
+O      10.10281655       7.85620881       3.49213412       1.30286729       1.37981415       1.46498795 
+O       5.22300390       7.84109934       3.64478924      -0.34230072      -0.79430152      -1.20482113 
+O       7.49662030       4.65075424       5.76436045       0.87105983       1.10131749       0.13836684 
+O       2.67090891       5.26132139       6.43602851       0.51874299      -1.48900965      -1.92263555 
+O       7.47383081      10.13626426       6.11512205      -0.29220888      -1.39743598       0.02026288 
+O       2.54029859      10.14239148       5.95995649      -0.96848031       1.13385800       2.25909544 
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+O       2.83906825       4.71558452       1.14214739      -3.72118894       3.89835114       0.04007723 
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+O       2.88593313      10.04205650       1.23852428      -0.81192740      -0.84062416      -1.64821053 
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+O       2.56992839       4.93020345       8.87351787       0.50758609      -0.79990356       1.23451702 
+O       7.70039054      10.07552074       8.64078227      -1.21677524       0.65200977       0.90710627 
+O       2.57715326       9.93102714       8.84090470       0.43267584      -0.91016263      -1.18185452 
+O       6.92916941       5.41144499       3.10392239       0.70289969       0.70023255       1.02146239 
+O       2.48666112       5.03768743       3.72164579       0.83231984       2.31350778       1.90791171 
+O       7.80849041      10.12508942       3.39957221       0.14308181      -1.96965843      -0.15222322 
+O       2.87734254       9.96141235       3.58142157      -0.36873848       1.24939886      -0.33024846 
+O       0.42982907       4.69903804       6.65902951      -2.50869460      -0.62126579       0.26953325 
+O       5.34046629       5.14393275       6.90602874      -2.43394581       1.82443197      -2.36875173 
+O       9.45776827       9.60613182       6.97347818       3.23994827      -1.31096292       0.82200422 
+O       5.02974019       9.81983064       6.47651496       0.20566795       1.91549550      -0.31984651 
+O       0.57248348       5.41400504       1.86647496      -1.69140078      -0.37115104      -0.00229593 
+O       4.93409766       4.68160625       1.69899663       0.02245395       1.38844370      -0.41188010 
+O       0.42708493       0.32750959       1.76425871      -0.79030674      -1.20701370       1.86925681 
+O       5.24239433       9.90780924       1.11827656       1.06341533      -0.30385527       1.97998913 
+O       0.15775065       5.12711747       9.39292080      -1.67518848      -1.62287277      -0.01710911 
+O       5.20971763       5.03477635       9.25740656      -0.37242698       0.54787537       1.68495275 
+O       0.06008963       0.00764505       9.24639601       0.70602618      -1.39332938       1.20749943 
+O       5.16774729       0.00513057       9.18143382      -0.73474463      -0.00040030      -2.38430636 
+O       9.65706384       5.33089006       4.27089652       0.96572226      -0.48022370      -0.78968756 
+O       4.72176699       5.22243858       4.30508130       1.67175268       2.51709111       0.10987871 
+O      10.12509133       0.03381883       4.80882969       0.80220055       0.54825103      -1.47806081 
+O       5.42293081       0.45430393       3.65955124      -0.32602389      -2.61357498       0.36421282 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.27631 pbc="T T T"
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+Zr       1.01270219       0.63639544       5.27238124      -1.40479325      -0.44836950       1.00302041 
+Zr       6.35298285       5.65478048       5.40451209      -0.67099391       0.20332496       0.11430371 
+Zr       0.98624016       6.01949523       5.56706014       0.50741449      -2.39769555      -1.47433461 
+Zr       5.63085530       0.69342531       0.22577735       4.06183167       1.49339312       0.11955207 
+Zr       1.13381308       0.37325937       0.27060462      -1.53034576      -0.38897956       0.30674549 
+Zr       6.35023030       5.82120974       0.17783330       0.34713585       0.76747570      -0.72055264 
+Zr       1.09945114       5.82702473       0.37891296      -0.43538474       0.41846534      -2.22946054 
+Zr       6.21686016       3.22061542       7.84745617       1.75448528      -0.51280672       2.91857393 
+Zr       1.26864952       2.99485585       7.86452166      -3.48901720       3.88998201       0.44610839 
+Zr       6.08868503       8.12989636       8.11004047       0.16624327       0.71620302      -0.76079166 
+Zr       1.23369175       8.16541391       8.02489734      -2.31863910       0.73944693      -0.16058053 
+Zr       6.24900661       3.36360621       2.85873208       0.64423631      -1.89939059      -1.87648064 
+Zr       1.24821824       3.25859903       3.05590289      -3.70191906       1.21398130       2.26673583 
+Zr       6.08666777       8.20728614       2.52970584      -0.05888085       1.47298585       3.26204327 
+Zr       0.83423715       8.21205179       3.21702226       2.47852167       2.12619777      -3.27301641 
+Zr       8.66500027       0.81781974       7.96990356       0.48817706       0.34674345       1.66784759 
+Zr       3.51993456       0.56381008       8.01679003       0.13886104      -1.46695428      -0.17172011 
+Zr       8.72692777       5.53931331       8.07557306       0.39649509      -1.13214909      -1.42361804 
+Zr       3.72139517       5.63410767       7.83412000       1.26238853       0.72609285       1.06901147 
+Zr       8.59135381       0.48290695       2.37282515      -1.72079159       3.39811109       2.28721533 
+Zr       3.40038934       0.63703057       2.82042444       3.18547099      -3.37077013       2.66655118 
+Zr       8.73895044       5.71999504       2.79185480       1.29810262       0.43098587       0.82709047 
+Zr       3.53504008       5.76389942       2.87558938       1.52507437      -1.45758487       4.12705052 
+Zr       8.66033192       3.10545204       5.34119561       1.78674532      -0.10712725      -0.67231656 
+Zr       3.71264380       3.07695964       5.40937283      -1.24870350       2.25481441       1.17837596 
+Zr       8.34053064       8.46857359       5.46903945       5.10825440      -3.14033949      -2.49946406 
+Zr       3.69016886       8.18080139       5.56786103       0.09239267       0.39861340      -1.96064658 
+Zr       8.75454472       3.38924073       0.24148568      -0.62194374      -1.17919989      -0.58315229 
+Zr       3.59348487       3.29216152       0.31362943       1.37424037       0.55551703      -2.33623001 
+Zr       8.63536117       8.36571175       0.06433618       0.06782393      -0.24905725      -3.73577937 
+Zr       3.59645703       8.22080798       0.28117647      -1.51646753      -0.39331181      -0.09113880 
+O       7.26377828       2.05293417       6.46042392       2.10114105      -1.56450794      -0.31559227 
+O       2.60278253       1.96785696       6.94184358       0.84597639      -0.55207911      -4.07721173 
+O       7.45660190       7.06089589       6.54432723      -0.55094980      -0.15532185       0.67402611 
+O       2.42845587       7.08948685       6.74207849       0.97317649      -1.51998414      -1.49388823 
+O       7.47345795       1.97394342       1.43244204      -0.01814234      -0.08669402       0.39347332 
+O       2.04786436       1.30349811       1.81727627      -1.77888112       4.65997381      -1.12658104 
+O       7.61771267       7.26442703       1.37383432       0.05594130      -3.01268684       1.45342895 
+O       2.69861628       6.61828683       1.51096723      -0.95019105       1.14534937      -3.29436320 
+O       6.72569168       2.03960534       9.42454111       0.88650422      -1.80119163       0.10359501 
+O       1.78263064       1.56048573       9.04048326      -0.25128560      -1.58030139       2.24172026 
+O       7.47266805       7.01769175       8.94053444       2.11689312      -1.27500948       2.66475611 
+O       2.55762422       6.88854695       9.08582383       0.04338258      -0.94549022       1.31782132 
+O       7.34786870       1.90447240       3.94084024      -1.15868221      -1.63675625       0.80724958 
+O       2.28031393       2.01308738       4.23700203       1.57086484       0.40644306      -0.08826459 
+O       7.57370533       6.57686369       4.10719909      -0.54843044       2.22814811      -1.35133578 
+O       2.38682695       7.10839324       3.94541112       0.11231712      -0.57936521       1.01356967 
+O      10.09678230       1.84350255       6.66044704      -0.82391769      -1.12696031      -0.40366263 
+O       5.15693001       1.55131886       7.25851741      -0.51959027       0.42133575      -1.17510238 
+O      10.00484573       6.59901481       6.94524365      -0.94060557       6.34349772       3.16816631 
+O       5.03966615       6.85770370       6.49460520      -2.28977949      -1.17057153       1.72929974 
+O      10.05968896       1.88852132       0.60376338      -1.66737776       0.88011998       1.22722874 
+O       4.70065077       1.93706075       1.70515316      -0.10959711       0.74984776       1.30540591 
+O       0.10620337       6.75316287       1.72420470      -1.59406815       2.59903327       2.94588436 
+O       5.18012749       7.24786992       1.07378182      -0.80172957      -0.83983516       0.67278749 
+O       9.31108890       3.00329186       8.63814044      -0.43604444      -1.31763380       0.67811685 
+O       4.09435707       1.41922345       9.68883410      -1.60126963       3.33408875       2.08063089 
+O       0.13315847       7.35135991       9.58354013      -0.11140823       0.55213343       0.06788328 
+O       5.03646699       6.73198008       9.07759275      -0.09798368       0.61344828       0.35652895 
+O       9.96295217       2.01332902       3.96681989      -1.05547508       0.96068548      -0.39013131 
+O       4.38224618       1.38972393       4.67731611       0.50827516       3.12049167       0.49913024 
+O       9.85993248       7.20304078       4.39210672      -0.83400248      -0.02771043       0.88099896 
+O       4.96521199       7.06380257       3.97577426      -0.54790292      -0.39760265      -1.19912242 
+O       7.73860155       4.23591615       6.73959901      -1.23615446       2.89785948       0.71098821 
+O       2.58354431       4.24495283       6.97263953       0.34798302       0.86425909      -0.97767917 
+O       7.71207547       9.71377474       6.75282436      -3.05892472       1.62304102      -0.99938338 
+O       2.46894181       9.42358745       6.80597869      -0.84589346       0.64071526       1.54440550 
+O       7.39276989       4.48565607       1.53356324       1.52030667       1.30874989       1.74983344 
+O       2.54717944       4.07972871       1.87393997       1.43639243       0.97850592       0.14759266 
+O       6.80459968       9.53629441       1.24467971       4.56550878       0.94873809       0.16305622 
+O       2.10897543       9.15412696       1.68385741       1.08039118      -0.57054133      -0.27191157 
+O       7.13573999       4.57713960       9.39236729       0.36503110      -1.93521629      -2.46127968 
+O       1.94801256       4.29549015       9.84351807       0.58214367      -1.78826176      -1.29289222 
+O       7.46963600       9.37207584       9.06401153      -1.04600200       1.54601049       0.97805090 
+O       2.14021167       9.30070480       9.51713059       2.44531049      -0.89561175      -2.16072304 
+O       7.31921779       4.26151920       4.24012471       1.93833240       0.21082559      -0.67042582 
+O       2.12229625       4.70545322       4.34552526       4.49356709      -2.35270632      -1.32118919 
+O       7.75809156       9.28801843       3.64858456      -1.85659725      -0.67298773       0.89436967 
+O       2.21891853       9.41096006       4.49950480       1.34525362       0.83469512      -2.39270997 
+O       0.05921294       4.57444926       6.80916188       0.72770471      -3.95371180       0.90164642 
+O       5.21559056       4.16251297       6.51750055      -2.59290812       1.29629186      -0.74070918 
+O      10.13236723       9.25210783       6.33738405      -0.46765710      -0.29199489       0.57733348 
+O       4.89149782       9.24516145       6.77655805       1.07608453       1.44795863      -1.05391681 
+O      10.08575197       4.51880086       1.79307022       0.44700067      -3.66134255      -0.79816169 
+O       5.06863737       4.67590406       1.17568333      -2.89202671      -1.93629632       2.35395268 
+O       9.71177791       9.37955258       1.43834513       0.27823024      -0.58125688      -1.06602109 
+O       4.61669604       9.46430474       1.60072721      -2.28715690       1.26591468       0.75200820 
+O       9.38362468       5.23198690       9.93160686       0.75969986      -0.93184163       1.11267425 
+O       4.57226067       4.22333175       9.09381036      -0.89819531      -0.88698098      -0.46282984 
+O       9.69178801       9.70754739       9.18129148       1.94760077       2.14617004      -0.49552761 
+O       4.86633622       9.45117290       9.34080862      -0.78771414      -2.51197668      -0.04891626 
+O      10.12970405       4.67429532       4.47017185      -4.37542345      -2.10126233      -3.04110433 
+O       4.96547268       4.37159677       4.21553699      -1.59559049      -1.13360013      -2.61372862 
+O      10.11693242       9.86501213       3.83313482      -0.33825520      -0.28123249      -0.19049748 
+O       5.13831390       9.76901419       4.04857949       1.09311491      -4.58277000      -1.73827769 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290106.66519 pbc="T T T"
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+Zr       6.82497448       2.87551862       9.09456145       2.14388611      -0.17350135      -2.43077675 
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+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290106.32981 pbc="T T T"
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+O       9.19882092       4.94251309       6.04236457      -0.77839307      -1.47825348       0.58748736 
+O       4.59316864       9.73887376       6.19562734      -1.94017207      -1.17836720      -0.44250218 
+O       9.48806952       9.86865337       5.99369416      -2.09289656       0.29070422       0.09169913 
+O       4.66954997       4.90943054       3.26768108      -0.90309755       0.94742173       1.30039748 
+O       9.65248673       4.42836144       3.34002513       0.23773605      -0.03106902       1.25978654 
+O       4.44106109       9.49750281       3.55209512      -1.42965125       1.43984838      -0.91644569 
+O       9.28622305       9.77599903       3.20191340       1.07368589       0.05816796       0.15668663 
+O       4.59357104       5.01709570       8.52457936      -2.08979457      -3.10617289      -0.74273480 
+O       9.05204975       4.49945548       8.91383705       0.97549884      -0.25497163      -1.84632017 
+O       4.51352623       9.77277072       8.55894154      -1.96551881       0.08733210       0.37159336 
+O       9.54304795       9.60904368       8.55092327      -2.12149209      -0.61467606      -1.22362057 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.12926 pbc="T T T"
+Zr       0.82129848       1.99023888       9.78404487      -1.13494046      -3.53061118      -3.89875967 
+Zr       6.23016910       1.75392754       9.37357896      -0.41220971       0.09031081      -0.12515928 
+Zr       0.85198518       6.79481004       9.70626528      -2.36222547       0.29942744      -0.46778896 
+Zr       5.82218798       6.73841701       9.73690439       4.12330613      -0.78283801      -1.24414675 
+Zr       0.97719490       1.50819983       4.18736537       1.07358537       2.17582648       0.61715337 
+Zr       6.04152643       1.68599116       4.63393862      -0.87583497       0.57010882      -2.42561060 
+Zr       1.05791800       6.68831435       4.35253057      -2.38024641       1.41545592      -1.10053442 
+Zr       6.05444051       7.00858576       4.48492926      -1.12283750      -1.29284073       2.20669159 
+Zr       0.77900825       4.31380197       1.84560818       1.98256412       3.90218373       2.77136901 
+Zr       6.22530100       4.35313578       1.71166767      -2.79755387      -4.51006546       2.43088334 
+Zr       1.02280103       9.29209257       1.73452076      -1.31960376      -0.09499458       0.24028099 
+Zr       5.93524986       9.44632477       1.82576916       1.35564488       0.21005409       0.74517950 
+Zr       1.28095443       4.13626752       6.80625367      -4.63822253      -2.07070158       3.44919632 
+Zr       6.04139184       4.36976019       6.97796647       0.03974727      -1.38601629       1.84307318 
+Zr       1.07768936       9.29018521       6.86709819      -2.72701600       0.41903324       0.77591393 
+Zr       6.00064596       9.27825360       7.09524610      -0.38766656       1.27107935      -1.42142746 
+Zr       3.72548654       1.80650602       1.86219208      -2.64406550      -0.08964252      -1.79645152 
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+Zr       8.32848219       7.04310524       1.83110308       1.41821773      -0.85686510      -2.18076113 
+Zr       3.39350133       1.65870036       7.07385571       1.14376029       1.03783164       0.98251179 
+Zr       8.69285089       1.66615420       6.79619379       3.26006965      -1.08334533       2.36848739 
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+Zr       8.82642499       6.76558086       6.88812694      -0.54062517       1.41388927      -0.28233828 
+Zr       3.61902025       4.15265857       9.79914578      -1.46062323      -1.51163899      -1.71479345 
+Zr       8.59586955       4.52006817       9.49609282      -1.01618807      -2.51623559      -3.10644835 
+Zr       3.39470077       9.41422138       9.70872632      -0.39411123       1.93744971      -2.16614027 
+Zr       8.36355081       9.36863309       9.37511657       2.63643195      -0.03683551       1.79566490 
+Zr       3.57003939       4.40781219       4.43547222       1.64057617      -2.15835669      -2.54991962 
+Zr       8.65682895       4.09010156       4.62657740       3.23593534       1.82640257      -4.86710528 
+Zr       3.42523812       9.34167115       4.44803901       0.04767721      -0.22559101       0.01529900 
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+O       2.35489167       2.85399047       0.36534260       2.77901707      -0.05214838       1.39983537 
+O       7.50927790       2.53847684       0.26906321       2.49489594       2.39222110       2.15931186 
+O       2.86965194       8.33784036       0.97364735      -1.30918318       0.40667632      -1.18591541 
+O       7.80611321       7.73444398      10.30983545      -1.01287104      -2.11371380       1.54469179 
+O       2.25722451       3.05762176       5.67484779       2.58172721      -2.35887104      -1.80263916 
+O       7.60986984       3.05104211       5.74974648      -4.57075297      -0.62445355       1.61918419 
+O       2.27210877       7.97738709       5.61519382       1.14999387      -0.97875491       0.56860337 
+O       7.45214485       8.23266442       6.06429824      -0.56236159      -0.52574804       0.40829721 
+O       2.15156837       3.22615021       2.71715800       2.99357491      -1.82718249       1.99726992 
+O       7.46003219       3.00218812       2.90093696      -2.02854453       1.74291071       2.68325118 
+O       2.06586225       8.09187139       3.15160608       1.29416230       0.45442355       1.31247600 
+O       7.18746357       8.24758493       3.50418924       0.02731986      -1.15035197      -2.68629874 
+O       2.03611949       2.67490198       8.41724800       2.18587725       0.18772303      -3.26305689 
+O       7.35998825       3.13766548       8.37988625      -1.12368622       0.90909277      -2.48606437 
+O       1.75881777       7.68437968       8.14166161       2.19606330      -0.05599396      -0.31249021 
+O       6.50405347       8.42705230       8.71823337      -1.51948594      -0.33981615      -0.89911588 
+O       5.13466827       2.69193997       0.49740718      -2.38629902       2.90267525       0.08185115 
+O      10.11119554       3.14676586       0.61646827      -4.45161871      -0.29739739      -1.77631051 
+O       5.96058007       7.32851056       1.34469923      -1.60414826       2.20778460      -0.31604880 
+O       9.87447674       8.09206676       0.45132705       3.64231394       0.79719143       0.60388410 
+O       4.89261825       2.95063172       5.57646640       0.11633630       2.59999822       1.12105194 
+O       9.99174307       2.70063644       5.42489465       0.05136091       1.55157493       1.34438453 
+O       4.81231281       8.08280934       5.99697585      -0.61870366       0.04679737      -0.51543456 
+O       9.84910808       8.06498634       5.45171821       0.92104730      -1.83464262       0.70548018 
+O       4.62642728       2.80046229       3.12140060       2.11919011       4.10325931       2.54198598 
+O      10.07460279       3.01195663       3.06643621      -3.25609374      -2.47214364       1.51266782 
+O       4.79552165       8.29373177       3.29723137      -1.81673657      -1.08443658       0.20550986 
+O       9.75872385       7.88747248       2.95976415      -0.51934576       1.26172278      -0.50036580 
+O       4.78015033       2.63268992       8.15602603       0.20923343       5.67183182      -0.70186892 
+O       9.74986923       3.13776066       8.24495729      -0.07172526       0.97563204      -0.20167415 
+O       3.96692708       7.46239663       9.34419840      -0.37403103       0.86990265      -1.65030799 
+O       9.77610238       8.24661839       8.11959917      -2.74473783       0.54943219      -0.26141271 
+O       1.75512115       5.29583517       0.17909056       2.00166428       0.50980450       1.08480252 
+O       7.02258203       5.21690509       0.35961181       0.70516403       0.74863125      -3.43097657 
+O       1.64559179       0.26619379       0.17206989       3.06981955      -1.54049524      -0.76424249 
+O       6.97472046       0.06141787       0.40521757       0.78921188       0.54019638      -2.39750647 
+O       2.38924866       5.40659081       5.61570056      -0.95768874       2.26794851       1.94702460 
+O       7.23633579       5.57007186       5.85691601       2.27364691       0.45112968      -3.62822028 
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+O       7.64318342       0.64404495       5.24874694      -2.72296045       0.98730378       1.56183336 
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+O       7.28496291       5.65481010       2.70969857       1.64639685       1.47283501       3.84818296 
+O       2.42284868       0.57250208       2.87466341      -0.06527692      -1.51348903       1.23758692 
+O       7.70732378       0.34753934       2.72564742      -2.19346816      -1.35957483       0.25324825 
+O       2.29010652       5.07324619       8.13637621       0.72362583       1.60024552      -0.21700253 
+O       7.26015781       5.72961096       8.20132153       0.55514071       0.34637256       1.07715003 
+O       2.85849976      10.11612600       7.77482417      -2.36174099      -2.86000517       1.57997736 
+O       7.35417011       0.47019771       8.00213800       0.74898806       0.79823542      -0.48260630 
+O       4.58687673       5.52234219       0.61599886      -1.55539835      -1.95641431      -0.21429872 
+O       9.39012622       5.66286751       0.44997453       1.75605274       1.40674250       3.01410031 
+O       4.51847196       0.32598142       0.55189167       0.25382793      -1.35244690       2.66960724 
+O       9.53612985       0.58748195       0.48830224      -0.60688212      -1.11796926      -1.54379803 
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+O       4.69640623       0.63058259       5.85626602       2.26905369      -1.44492661      -1.14135799 
+O       9.89714004       0.29390713       5.48240088       1.15007700       0.03158066       1.55721554 
+O       4.95219156       5.79849297       3.17096408       0.31372381      -2.90918717       2.16648568 
+O       9.74585293       5.32829224       3.23739877       0.58373396       1.25241783      -0.35851925 
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+O       9.98742128       0.41728677       3.04050247       0.36526116      -1.46363029      -1.68079251 
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+O       0.07480201       0.68422123       8.04966133      -0.54033554      -0.50942818      -0.32674157 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.72054 pbc="T T T"
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+Zr       6.41666520       2.41226105       9.20200041      -3.01167885       1.68050909       2.08562958 
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+O      10.09656121       3.63525078       7.85876776       0.64384335      -1.04309791      -0.84729988 
+O       5.39327596       9.05657449       7.90824415      -2.89218365      -2.72513572       0.74461457 
+O      10.05062911       8.51447187       7.67599494       2.24899267       3.38037800       1.99480671 
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+O       7.81658076       5.97102934       0.45340586      -1.89976694       1.80516660       1.67030627 
+O       2.67863339       1.29567426       0.01514618      -0.94914783       0.32941048      -0.76368201 
+O       7.96533093       0.68658540       0.53051352       2.70559923       2.68648860      -2.59412960 
+O       2.43358131       5.86213821       5.22856064      -0.99332277      -0.20780394       1.05293020 
+O       7.42440528       6.39322041       5.73667077      -0.48653532      -1.11226589       0.48422298 
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+O       7.06220982       1.49084725       5.70566857       1.72395129       2.27637021      -0.00921412 
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+O       2.82770053       1.45225633       2.61546502       0.65226047      -1.72689615       0.04719363 
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+O       2.60122167       6.56312098       8.01871947      -0.55723726       3.79637198      -1.90773008 
+O       7.87339242       5.98975574       8.13279602       0.64469583       0.49329681      -0.07875944 
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+O       7.72937547       1.15763115       8.07805519       2.06272593      -2.91438685       2.06644341 
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+O       0.00164680       6.82990190       0.09614801       1.23015600      -1.65513217      -0.12919783 
+O       5.01846124       1.13954197       0.01727317       1.81641543       0.05357993       0.16079473 
+O       9.96700604       1.79724937      10.23054187       2.63184236      -1.21907175      -0.55521047 
+O       4.68429027       6.06610698       6.03903598       2.23807211      -0.50803853      -0.91154032 
+O       0.01308233       6.17820126       5.38444558      -0.51476963      -0.62626204      -0.74069438 
+O       4.83688085       1.38386545       4.82900341      -0.03465827       0.05697599       0.97151075 
+O       9.78248960       1.17035766       5.21533254       1.95548512      -0.57893615       0.36560982 
+O       5.37103329       6.15079521       3.50312879      -0.49948567      -0.91295815      -1.68418613 
+O       0.10531143       5.87315164       2.79247886       1.14336250       1.40004949      -0.69980021 
+O       5.69824505       1.43841734       2.55297409      -0.60844850      -1.08514799      -1.95502997 
+O      10.13446920       0.93375635       2.70350765       3.41478558       0.25156093      -1.22534449 
+O       5.50013813       6.06988848       8.37395542      -1.78143351       1.19763854      -0.30815074 
+O       0.14030778       5.99715672       8.22338229       1.15935623       1.54001111      -2.02114044 
+O       5.31794070       1.28067481       7.79655564      -0.64826160      -1.36393549      -0.54177258 
+O      10.09266442       0.99571126       7.68833947       2.34764942      -0.43376427       1.17934164 
+96
+Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.58127 pbc="T T T"
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+O       1.34497009       9.89996035       7.94031684      -2.56019304      -1.97856141      -0.95857093 
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+O       1.27517466       9.61630292       0.08359433      -0.52108151       0.82056751       0.66697321 
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+O       1.10337009       4.63421227      10.21236551      -2.15523315      -0.32447177       0.88831680 
+O       5.95280871       9.73600979       5.17410657      -1.19064283      -0.20598788      -1.73965722 
+O       0.65009221      10.09207416       5.10340875       1.37188113      -2.43439552       1.71252344 
+O       6.03573689       4.63205950       4.91655054       0.93759942       0.10541204      -0.19698599 
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-- 
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