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#Name pandas dataframe:                                                 name  \
0                                                  M   
1                                            dhcpca2   
2                                           ran1.341   
3                                           ran1.668   
4                                  dhcp.shakesmall.9   
...                                              ...   
8068           fcc_100surf_X110_Y-110_Z001_8at_d3.50   
8069  A1:FHI-aims/PBE/tight:tp:orthogonal:tp_1_24162   
8070                                         dhcpca3   
8071                                   fcc8.shake.39   
8072                                           delta   

                                                  atoms      energy  \
0     (Atom('Cu', [0.592806, 1.100632, 5.480104], in... -171.796119   
1     (Atom('Cu', [0.0, 0.0, 0.0], index=0), Atom('C...  -12.915653   
2                (Atom('Cu', [0.0, 0.0, 0.0], index=0))   -2.771550   
3                (Atom('Cu', [0.0, 0.0, 0.0], index=0))   -2.628458   
4     (Atom('Cu', [1.1464729999999999, 2.03636700000...  -14.205705   
...                                                 ...         ...   
8068  (Atom('Cu', [1.2191999999999998, 1.21919999999...  -27.511190   
8069  (Atom('Cu', [0.0, 0.0, 0.0], index=0), Atom('C...  -14.569335   
8070  (Atom('Cu', [0.0, 0.0, 0.0], index=0), Atom('C...  -12.200214   
8071  (Atom('Cu', [3.6561109999999997, 7.22622299999...  -28.935988   
8072  (Atom('Cu', [1.522186, 4.171981, 5.391467], in... -199.202926   

                                                 forces  number_of_atoms  
0     [[-0.391145661145135, -5.75812322546067e-09, -...               52  
1     [[-1.31013441121935e-07, -1.60250821630796e-08...                4  
2                                     [[0.0, 0.0, 0.0]]                1  
3                                     [[0.0, 0.0, 0.0]]                1  
4     [[0.00700758225527376, -0.0124478208745543, 0....                4  
...                                                 ...              ...  
8068  [[-1.81664286012989e-07, -1.50095655201179e-07...                8  
8069  [[9.47075809835238e-24, 1.59922888941477e-24, ...                4  
8070  [[1.8018815035059e-07, -7.53634047408778e-08, ...                4  
8071  [[-0.000820607694552858, 1.0582607190375, 0.21...                8  
8072  [[0.145545827591708, -0.246046269814379, -0.10...               56  

[8073 rows x 5 columns]
#Data point 0
begin
lattice  15.68964012    0.00000000    0.00000000
lattice   0.00000000    8.31957407    0.00000000
lattice   0.00000000    0.00000000   27.43283479
atom    1.12024099    2.07989304   10.35589569   Cu    0.00000000   0.00000000   -0.00760657   -0.00000000   -0.00607706
atom    6.72458097    6.23967913   24.07231214   Cu    0.00000000   0.00000000    0.00760655    0.00000000   -0.00607704
atom    8.96506105    2.07989304    3.36052264   Cu    0.00000000   0.00000000   -0.00760657    0.00000000    0.00607704
atom   14.56940103    6.23967913   17.07693909   Cu    0.00000000   0.00000000    0.00760659    0.00000000    0.00607706
atom    5.10697729    2.07989304    9.06106480   Cu    0.00000000   0.00000000    0.02227356    0.00000000   -0.01047987
atom    2.73784277    6.23967913   22.77748314   Cu    0.00000000   0.00000000   -0.02227359    0.00000000   -0.01047986
atom   12.95179924    2.07989304    4.65535165   Cu    0.00000000   0.00000000    0.02227360   -0.00000000    0.01047987
atom   10.58266283    6.23967913   18.37176998   Cu    0.00000000   0.00000000   -0.02227357   -0.00000000    0.01047987
atom   12.81529866    2.07989304   11.58214276   Cu    0.00000000   0.00000000   -0.01587692   -0.00000000   -0.01118432
atom   10.71916342    6.23967913   25.29856109   Cu    0.00000000   0.00000000    0.01587695    0.00000000   -0.01118432
atom    4.97047860    2.07989304    2.13427369   Cu    0.00000000   0.00000000   -0.01587696   -0.00000000    0.01118431
atom    2.87434147    6.23967913   15.85069203   Cu    0.00000000   0.00000000    0.01587693    0.00000000    0.01118433
atom    1.75410237    0.03993369   19.33740492   Cu    0.00000000   0.00000000   -0.00010903    0.02287270    0.00601467
atom    6.09071769    4.19971978    5.62098847   Cu    0.00000000   0.00000000    0.00010901    0.02287270    0.00601465
atom    1.75410237    4.11985240   19.33740492   Cu    0.00000000   0.00000000   -0.00010903   -0.02287270    0.00601466
atom    9.59892243    0.03993369   21.81184632   Cu    0.00000000   0.00000000   -0.00010903    0.02287271   -0.00601465
atom   13.93553964    8.27963848    8.09542987   Cu    0.00000000   0.00000000    0.00010905   -0.02287270   -0.00601466
atom    9.59892243    4.11985240   21.81184632   Cu    0.00000000   0.00000000   -0.00010903   -0.02287271   -0.00601465
atom   13.93553964    4.19971978    8.09542987   Cu    0.00000000   0.00000000    0.00010905    0.02287270   -0.00601466
atom    6.09071769    8.27963848    5.62098847   Cu    0.00000000   0.00000000    0.00010901   -0.02287270    0.00601465
atom    4.00085823    8.29378308   12.48193963   Cu    0.00000000   0.00000000    0.01784254   -0.00186206    0.00896432
atom    3.84396183    4.13399511   26.19835797   Cu    0.00000000   0.00000000   -0.01784258   -0.00186207    0.00896431
atom    4.00085823    4.18557707   12.48193963   Cu    0.00000000   0.00000000    0.01784254    0.00186206    0.00896432
atom   11.84567829    8.29378308    1.23447682   Cu    0.00000000   0.00000000    0.01784258   -0.00186206   -0.00896433
atom   11.68878189    0.02579098   14.95089516   Cu    0.00000000   0.00000000   -0.01784254    0.00186205   -0.00896431
atom   11.84567829    4.18557707    1.23447682   Cu    0.00000000   0.00000000    0.01784258    0.00186207   -0.00896433
atom   11.68878189    4.13399511   14.95089516   Cu    0.00000000   0.00000000   -0.01784254   -0.00186206   -0.00896431
atom    3.84396183    0.02579098   26.19835797   Cu    0.00000000   0.00000000   -0.01784258    0.00186206    0.00896431
atom    0.93039532    2.07989304   23.33436842   Cu    0.00000000   0.00000000   -0.00921071   -0.00000000    0.00418322
atom    6.91442474    6.23967913    9.61795197   Cu    0.00000000   0.00000000    0.00921070    0.00000000    0.00418322
atom    8.77521538    2.07989304   17.81488281   Cu    0.00000000   0.00000000   -0.00921072    0.00000000   -0.00418321
atom   14.75924480    6.23967913    4.09846636   Cu    0.00000000   0.00000000    0.00921073    0.00000000   -0.00418323
atom    4.70061626    2.07989304   16.50359430   Cu    0.00000000   0.00000000    0.00814357    0.00000000    0.00108893
atom    3.14420380    6.23967913    2.78717596   Cu    0.00000000   0.00000000   -0.00814362   -0.00000000    0.00108890
atom   12.54543632    2.07989304   24.64565883   Cu    0.00000000   0.00000000    0.00814364    0.00000000   -0.00108892
atom   10.98902387    6.23967913   10.92924049   Cu    0.00000000   0.00000000   -0.00814359   -0.00000000   -0.00108891
atom    8.22450950    2.07989304   12.59167036   Cu    0.00000000   0.00000000   -0.00275379    0.00000000   -0.00079631
atom   15.30995068    6.23967913   26.30808870   Cu    0.00000000   0.00000000    0.00275380    0.00000000   -0.00079632
atom    0.37968944    2.07989304    1.12474609   Cu    0.00000000   0.00000000   -0.00275377   -0.00000000    0.00079630
atom    7.46513062    6.23967913   14.84116443   Cu    0.00000000   0.00000000    0.00275377   -0.00000000    0.00079632
atom    9.67109485    2.07989304    8.04330744   Cu    0.00000000   0.00000000   -0.00377805    0.00000000    0.00890676
atom   13.86336722    6.23967913   21.75972389   Cu    0.00000000   0.00000000    0.00377808   -0.00000000    0.00890677
atom    1.82627479    2.07989304    5.67311089   Cu    0.00000000   0.00000000   -0.00377806   -0.00000000   -0.00890677
atom    6.01854527    6.23967913   19.38952734   Cu    0.00000000   0.00000000    0.00377804    0.00000000   -0.00890676
atom    0.22592999    2.07989304   15.13743758   Cu    0.00000000   0.00000000    0.00755008    0.00000000   -0.00135230
atom    7.61889007    6.23967913    1.42102113   Cu    0.00000000   0.00000000   -0.00755008    0.00000000   -0.00135231
atom    8.07075194    2.07989304   26.01181365   Cu    0.00000000   0.00000000    0.00755006   -0.00000000    0.00135230
atom   15.46371014    6.23967913   12.29539721   Cu    0.00000000   0.00000000   -0.00755006   -0.00000000    0.00135231
atom   13.16047036    2.07989304   19.37306783   Cu    0.00000000   0.00000000    0.00467421   -0.00000000    0.00069645
atom   10.37398982    6.23967913    5.65665138   Cu    0.00000000   0.00000000   -0.00467417    0.00000000    0.00069645
atom    5.31565030    2.07989304   21.77618341   Cu    0.00000000   0.00000000    0.00467416   -0.00000000   -0.00069644
atom    2.52916976    6.23967913    8.05976696   Cu    0.00000000   0.00000000   -0.00467419    0.00000000   -0.00069645
energy -6.313390931179381
charge 0.0
end
#Data point 1
begin
lattice   2.34735543   -4.06574009    0.00000000
lattice   2.34735543    4.06574009    0.00000000
lattice   0.00000000    0.00000000   13.45504276
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000    0.00000002
atom    2.34735543    1.35524733   10.09128112   Cu    0.00000000   0.00000000   -0.00000000    0.00000134   -0.00000002
atom    0.00000000    0.00000000    6.72752138   Cu    0.00000000   0.00000000    0.00000000    0.00000000   -0.00000004
atom    2.34735543   -1.35524733    3.36375974   Cu    0.00000000   0.00000000    0.00000000   -0.00000134    0.00000003
energy -0.4746414926841609
charge 0.0
end
#Data point 2
begin
lattice   3.85648504    0.00000000    1.33163898
lattice   4.81135610    2.99813931   -2.77876668
lattice   0.00000000    0.00000000    6.74352358
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.10185256667353945
charge 0.0
end
#Data point 3
begin
lattice   3.39237776    0.00000000   -4.33011655
lattice   4.62821140    4.54336837    7.05986751
lattice   0.00000000    0.00000000    9.59245768
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.09659404894840933
charge 0.0
end
#Data point 4
begin
lattice   2.28795000   -4.04559372    0.01150843
lattice   2.22281681    4.04849256    0.08995474
lattice  -0.04612066   -0.11345538   15.31869444
atom    2.16651998    3.84817592   15.34266184   Cu    0.00000000   0.00000000    0.00013628   -0.00024207    0.01604411
atom    2.23060626    1.18652880   11.63808243   Cu    0.00000000   0.00000000    0.00054160    0.00215756   -0.01363294
atom    2.20274036    3.90387182    7.78767474   Cu    0.00000000   0.00000000    0.00046890    0.00036841    0.00138776
atom    2.30377457   -1.43139006    3.89341596   Cu    0.00000000   0.00000000   -0.00114678   -0.00228390   -0.00379893
energy -0.5220500224573512
charge 0.0
end
#Data point 5
begin
lattice   5.08789862    0.00000000    0.00000000
lattice   0.00000000    5.08789862    0.00000000
lattice   0.00000000    0.00000000   39.57456324
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000    0.01040992
atom    2.54394931    2.54394931    3.59768705   Cu    0.00000000   0.00000000   -0.00000001   -0.00000000   -0.00269076
atom    0.00000000    0.00000000    7.19537599   Cu    0.00000000   0.00000000    0.00000001    0.00000001    0.00039232
atom    2.54394931    2.54394931   10.79306305   Cu    0.00000000   0.00000000    0.00000000   -0.00000001    0.00018767
atom    0.00000000    0.00000000   14.39075010   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000   -0.00005480
atom    2.54394931    2.54394931   17.98843904   Cu    0.00000000   0.00000000   -0.00000000    0.00000000    0.00005656
atom    0.00000000    0.00000000   21.58612609   Cu    0.00000000   0.00000000    0.00000001    0.00000000   -0.00019247
atom    2.54394931    2.54394931   25.18381315   Cu    0.00000000   0.00000000    0.00000001    0.00000001   -0.00039340
atom    0.00000000    0.00000000   28.78150020   Cu    0.00000000   0.00000000   -0.00000000   -0.00000001    0.00269260
atom    2.54394931    2.54394931   32.37918914   Cu    0.00000000   0.00000000   -0.00000000   -0.00000001   -0.01040764
energy -1.2807182794732839
charge 0.0
end
#Data point 6
begin
lattice   2.19665544   -3.78320147    0.05000404
lattice   2.09668326    3.66638427    0.05490788
lattice  -0.01228889   -0.06430171   14.15814560
atom    0.06512752   -0.02380110   14.15285626   Cu    0.00000000   0.00000000   -0.00278507   -0.00043621    0.00440661
atom    2.18501284    1.16699470   10.65970318   Cu    0.00000000   0.00000000    0.00104251    0.00187627    0.01120563
atom    4.23003855   -0.09444662    7.23915906   Cu    0.00000000   0.00000000    0.00402134   -0.00165050   -0.01581893
atom    2.12585874   -1.27965261    3.61343225   Cu    0.00000000   0.00000000   -0.00227878    0.00021044    0.00020669
energy -0.40084214715088623
charge 0.0
end
#Data point 7
begin
lattice   5.37589288    0.00000000    0.00000000
lattice   0.00000000    5.37589288    0.00000000
lattice   0.00000000    0.00000000   19.76691699
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000   -0.00000000    0.00000000    0.01577160
atom    2.68794644    2.68794644    3.80132961   Cu    0.00000000   0.00000000    0.00000001   -0.00000000    0.00000151
atom    0.00000000    0.00000000    7.60266111   Cu    0.00000000   0.00000000   -0.00000000    0.00000000    0.00000000
atom    2.68794644    2.68794644   11.40399072   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000   -0.00000151
atom    0.00000000    0.00000000   15.20532032   Cu    0.00000000   0.00000000    0.00000000    0.00000000   -0.01577160
energy -0.5931772138544721
charge 0.0
end
#Data point 8
begin
lattice   4.18595124    0.00000000   -3.28798740
lattice  -0.24411482    4.24996193   -5.29214211
lattice   0.00000000    0.00000000    7.50964312
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.10481516887890292
charge 0.0
end
#Data point 9
begin
lattice   7.05961429    0.00000000    0.00000000
lattice   0.00000000    4.99190053    0.00000000
lattice   0.00000000    0.00000000   29.95140318
atom    3.52980620    2.49595027    0.00000000   Cu    0.00000000   0.00000000    0.00000002   -0.00000000    0.01515349
atom    0.00000000    0.00000000    2.49595027   Cu    0.00000000   0.00000000   -0.00000001    0.00000000   -0.00362089
atom    3.52980620    2.49595027    4.99190053   Cu    0.00000000   0.00000000    0.00000002    0.00000001    0.00031217
atom    0.00000000    0.00000000    7.48785080   Cu    0.00000000   0.00000000   -0.00000001    0.00000000   -0.00029581
atom    3.52980620    2.49595027    9.98380106   Cu    0.00000000   0.00000000   -0.00000001   -0.00000001    0.00029583
atom    0.00000000    0.00000000   12.47975133   Cu    0.00000000   0.00000000   -0.00000001    0.00000000   -0.00031211
atom    3.52980620    2.49595027   14.97570159   Cu    0.00000000   0.00000000    0.00000001   -0.00000000    0.00362071
atom    0.00000000    0.00000000   17.47165186   Cu    0.00000000   0.00000000   -0.00000001    0.00000000   -0.01515340
energy -1.002767411111291
charge 0.0
end
#Data point 10
begin
lattice   2.94759103    0.00000000   -3.15806306
lattice   2.05232194    5.80425600    2.51744023
lattice   0.00000000    0.00000000    7.23119764
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.10351511472581411
charge 0.0
end
#Data point 11
begin
lattice   4.57281597    0.00000000   -3.71777915
lattice  -0.00428023    4.26828471    4.19850469
lattice   0.00000000    0.00000000    6.87848782
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.10469429839216601
charge 0.0
end
#Data point 12
begin
lattice  -6.66007516    6.41264387    6.13268662
lattice   6.23821648   -6.13256001    6.73447179
lattice   6.71201807    6.73532406   -6.66181938
atom    0.26194628   -0.04693891    0.13348836   Cu    0.00000000   0.00000000    0.00206547   -0.00106376    0.00159167
atom    9.36099079    3.80095355    3.36618615   Cu    0.00000000   0.00000000   -0.00158668   -0.00185805    0.00186957
atom    3.34125689   -2.83435864    3.37832008   Cu    0.00000000   0.00000000   -0.00034082    0.00287811   -0.00221720
atom    3.48593432    3.54788332   -3.21853429   Cu    0.00000000   0.00000000   -0.00074587    0.00202516    0.00139529
atom    6.59705847    6.64163900   -0.24599321   Cu    0.00000000   0.00000000   -0.00118162   -0.00105724   -0.00118683
atom    0.29797391    6.62063658   -0.22933149   Cu    0.00000000   0.00000000    0.00199623    0.00055665   -0.00276249
atom    6.52206469    0.23823777    0.20935520   Cu    0.00000000   0.00000000   -0.00194162    0.00040012    0.00246969
atom    3.09952690    3.41586138    3.12229243   Cu    0.00000000   0.00000000    0.00173490   -0.00188100   -0.00115970
energy -0.8303037386761725
charge 0.0
end
#Data point 13
begin
lattice  10.40096566   -0.37096836   -0.35462600
lattice   0.03826695   10.70749058   -0.03233132
lattice  -0.47355781    0.28187533   10.06472291
atom   -0.41066961   10.89110771    9.85822120   Cu    0.00000000   0.00000000    0.00003323    0.00069842    0.00062762
atom    4.80300162   10.62450515    9.70050466   Cu    0.00000000   0.00000000   -0.00076901   -0.00143197   -0.00076164
atom   -0.35812200    5.86251058    9.86279245   Cu    0.00000000   0.00000000   -0.00132013    0.00126826    0.00491208
atom   -0.09267784   10.78781339    4.94861257   Cu    0.00000000   0.00000000    0.00056613   -0.00088419   -0.00055730
atom    4.96812778    5.12451017   -0.04035888   Cu    0.00000000   0.00000000    0.00112791    0.00042618   -0.00398497
atom    5.19240992   10.48190452    4.59241999   Cu    0.00000000   0.00000000    0.00003702    0.00027387    0.00054502
atom   -0.18455821    5.27202219    5.20335521   Cu    0.00000000   0.00000000    0.00039390   -0.00073818   -0.00451663
atom    4.90437409    5.30407573    4.72912277   Cu    0.00000000   0.00000000   -0.00006905    0.00038763    0.00373581
energy -0.8086420831973486
charge 0.0
end
#Data point 14
begin
lattice  -0.67506497    9.57655374   10.40431615
lattice  10.44605642   -0.54256116   10.44527218
lattice   9.75396312   10.70614131   -0.27170482
atom    0.04588255    0.06822856    0.03828963   Cu    0.00000000   0.00000000   -0.01202974   -0.00886270   -0.01097230
atom    9.37829313   15.43991470    4.97258753   Cu    0.00000000   0.00000000   -0.00718897   -0.00254539   -0.01086535
atom    4.59541520    9.29641507   15.58589038   Cu    0.00000000   0.00000000   -0.00988029   -0.00472620   -0.00680834
atom   15.36618326    4.88473227   10.29535643   Cu    0.00000000   0.00000000   -0.01117273   -0.00676056   -0.00718404
atom    4.92877990    4.56572194   10.37665245   Cu    0.00000000   0.00000000   -0.01665023   -0.00475373   -0.00304561
atom   14.92968865    9.66682218   15.56596133   Cu    0.00000000   0.00000000   -0.00647152   -0.00532841   -0.00691860
atom   10.05986821    5.16321554    5.08108049   Cu    0.00000000   0.00000000   -0.01291899   -0.00807810   -0.00591461
atom    9.79710935    9.87286658   10.30047192   Cu    0.00000000   0.00000000   -0.01060023   -0.00513581   -0.00892072
atom    2.49086690    2.47716450    2.52087386   Cu    0.00000000   0.00000000    0.01347912    0.00889842    0.01037516
atom    2.13828558    7.22377102    7.69646900   Cu    0.00000000   0.00000000    0.00831521    0.00538245    0.00820055
atom    7.62124278    2.19130941    7.84392811   Cu    0.00000000   0.00000000    0.01397334    0.00259384    0.00247132
atom    7.36368067    7.83841200    2.41102975   Cu    0.00000000   0.00000000    0.00877991    0.00850004    0.00867242
atom    7.40542661    6.92827454   12.94088041   Cu    0.00000000   0.00000000    0.01177086    0.00561774    0.00834826
atom    7.05672301   12.67528318    7.58895303   Cu    0.00000000   0.00000000    0.00741526   -0.00014755    0.00984591
atom   12.58710856    7.50718647    7.60509318   Cu    0.00000000   0.00000000    0.01166202    0.00717397    0.00766987
atom   12.18469138   12.30783349   12.91139123   Cu    0.00000000   0.00000000    0.01151696    0.00817200    0.00504608
energy -1.5296642846107495
charge 0.0
end
#Data point 15
begin
lattice   4.41876549   -7.78953801   -0.00321631
lattice   4.26115667    7.50263412   -0.44680684
lattice  -0.42950640    0.01964181   15.51490093
atom    4.08333911   -7.57035813   15.33783548   Cu    0.00000000   0.00000000   -0.01264619   -0.01220607    0.01523693
atom    5.94148791    3.63149803   14.94624076   Cu    0.00000000   0.00000000    0.01726566   -0.00214261   -0.00142286
atom    1.81831337    3.94460297   15.11909212   Cu    0.00000000   0.00000000   -0.02415821   -0.00543421   -0.00131061
atom   -0.12123160    0.09502299    7.56566594   Cu    0.00000000   0.00000000   -0.05022345   -0.03617600    0.01209594
atom    4.32522783   -0.15738584   -0.03510922   Cu    0.00000000   0.00000000    0.00383487    0.00589456   -0.01871683
atom    6.06816003    3.69161967    7.10847316   Cu    0.00000000   0.00000000    0.01050628   -0.00415371    0.02213839
atom    6.15247205   -4.15365582    7.38087718   Cu    0.00000000   0.00000000    0.01561762    0.05777760    0.01168663
atom    4.03642288   -0.05026483    7.55808625   Cu    0.00000000   0.00000000    0.02514547   -0.01977808   -0.00370206
atom    4.20597666    5.04031342    3.35212092   Cu    0.00000000   0.00000000   -0.01449770   -0.00303885   -0.00139435
atom    6.28007959    0.94394466    3.62644868   Cu    0.00000000   0.00000000   -0.01625751    0.00719293   -0.00883042
atom    1.84116961    1.41110196    3.55779871   Cu    0.00000000   0.00000000    0.03624081   -0.02448879    0.00488157
atom    3.98379211    5.18122652   11.14370929   Cu    0.00000000   0.00000000   -0.02422913   -0.05789017   -0.01100275
atom    4.11949902   -2.83118579    3.61074695   Cu    0.00000000   0.00000000    0.00843016    0.03246692    0.00639030
atom    6.32388533    0.95345754   11.28805602   Cu    0.00000000   0.00000000   -0.06580361    0.04332764   -0.01558940
atom    1.63491734    1.32181429   11.38273508   Cu    0.00000000   0.00000000    0.06789910    0.03255479    0.00240735
atom    3.85125239   -2.49949539   11.54919160   Cu    0.00000000   0.00000000    0.02287583   -0.01390594   -0.01286781
energy -1.8694346333332823
charge 0.0
end
#Data point 16
begin
lattice   5.27989479    0.00000000    0.00000000
lattice   0.00000000    5.27989479    0.00000000
lattice   0.00000000    0.00000000   52.26829204
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000001    0.00000000    0.01989513
atom    2.63994740    2.63994740    3.73344876   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000   -0.00235872
atom    0.00000000    0.00000000    7.46689940   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000   -0.00014731
atom    2.63994740    2.63994740   11.20034816   Cu    0.00000000   0.00000000   -0.00000001    0.00000001    0.00010475
atom    0.00000000    0.00000000   14.93379692   Cu    0.00000000   0.00000000   -0.00000000    0.00000000    0.00030097
atom    2.63994740    2.63994740   18.66724756   Cu    0.00000000   0.00000000    0.00000000   -0.00000002   -0.00030121
atom    0.00000000    0.00000000   22.40069632   Cu    0.00000000   0.00000000   -0.00000000    0.00000000   -0.00010475
atom    2.63994740    2.63994740   26.13414507   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00014740
atom    0.00000000    0.00000000   29.86759572   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00235882
atom    2.63994740    2.63994740   33.60104448   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000   -0.01989509
energy -1.214204862859751
charge 0.0
end
#Data point 17
begin
lattice   6.65232729    0.00000000    0.00000000
lattice   0.00000000    4.70390627    0.00000000
lattice   0.00000000    0.00000000   18.11003914
atom    3.32616364    2.35195313    0.00000000   Cu    0.00000000   0.00000000   -0.00000003    0.00000001    0.03395473
atom    0.00000000    0.00000000    2.35195313   Cu    0.00000000   0.00000000    0.00000000    0.00000000   -0.00847344
atom    3.32616364    2.35195313    4.70390627   Cu    0.00000000   0.00000000   -0.00000003    0.00000000   -0.00095849
atom    0.00000000    0.00000000    7.05585940   Cu    0.00000000   0.00000000    0.00000001    0.00000000    0.00000000
atom    3.32616364    2.35195313    9.40781254   Cu    0.00000000   0.00000000   -0.00000001   -0.00000001    0.00095848
atom    0.00000000    0.00000000   11.75976567   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00847345
atom    3.32616364    2.35195313   14.11171881   Cu    0.00000000   0.00000000    0.00000005   -0.00000001   -0.03395472
energy -0.8964617040608243
charge 0.0
end
#Data point 18
begin
lattice   5.27989479    0.00000000    0.00000000
lattice   0.00000000    5.27989479    0.00000000
lattice   0.00000000    0.00000000   19.22726412
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000   -0.00000000    0.00000000    0.02806909
atom    2.63994740    2.63994740    3.73344876   Cu    0.00000000   0.00000000    0.00000000   -0.00000000    0.00038933
atom    0.00000000    0.00000000    7.46689940   Cu    0.00000000   0.00000000   -0.00000001   -0.00000000   -0.00000000
atom    2.63994740    2.63994740   11.20034816   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000   -0.00038934
atom    0.00000000    0.00000000   14.93379692   Cu    0.00000000   0.00000000    0.00000000    0.00000000   -0.02806907
energy -0.6099157499544025
charge 0.0
end
#Data point 19
begin
lattice  -4.80631998    5.22376993    5.04254141
lattice   4.78972440   -5.17646630    5.06669211
lattice   4.51574057    5.25961614   -5.31755703
atom    9.27318278    0.11324940   -0.23855714   Cu    0.00000000   0.00000000    0.00683181   -0.00589396   -0.02015764
atom    6.93198975    2.62666073    2.21281260   Cu    0.00000000   0.00000000   -0.02123674    0.00185216    0.01139276
atom   -2.40466704    2.71299098    7.49488814   Cu    0.00000000   0.00000000   -0.01097295   -0.02147129    0.00383184
atom    2.32674797    2.68323535   -2.60786552   Cu    0.00000000   0.00000000   -0.00068815   -0.00621630   -0.00112101
atom    0.06894288    0.07418309    5.09840550   Cu    0.00000000   0.00000000   -0.00852394   -0.00469424    0.00474259
atom    4.59941008   -0.00194264    4.89037122   Cu    0.00000000   0.00000000    0.00847176    0.02300629    0.00441082
atom   -0.16210260    5.18157801    4.87136813   Cu    0.00000000   0.00000000   -0.00108119    0.02128034    0.00444903
atom    2.16644439    2.70284126    2.39591194   Cu    0.00000000   0.00000000    0.02719941   -0.00786298   -0.00754840
energy -0.9140461190316833
charge 0.0
end
#Data point 20
begin
lattice   4.10033530    0.00000000    0.12335943
lattice   3.43046519    2.52169778   -3.01320799
lattice   0.00000000    0.00000000    6.28486437
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.0978014015657224
charge 0.0
end
#Data point 21
begin
lattice   4.18599659    0.00000000    1.06727952
lattice   1.69948173    3.75294506    2.04083807
lattice   0.00000000    0.00000000    4.91490931
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.1280963721432222
charge 0.0
end
#Data point 22
begin
lattice   4.79990436    0.00000000    0.00000000
lattice   0.00000000    4.79990436    0.00000000
lattice   0.00000000    0.00000000   27.49176401
atom    2.39995218    2.39995218    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000   -0.01087516
atom    0.00000000    0.00000000    3.39404450   Cu    0.00000000   0.00000000   -0.00000000    0.00000000   -0.00068740
atom    2.39995218    2.39995218    6.78808899   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000    0.00005179
atom    0.00000000    0.00000000   10.18213538   Cu    0.00000000   0.00000000   -0.00000000    0.00000000   -0.00003137
atom    2.39995218    2.39995218   13.57617987   Cu    0.00000000   0.00000000   -0.00000000   -0.00000001    0.00003161
atom    0.00000000    0.00000000   16.97022437   Cu    0.00000000   0.00000000    0.00000000    0.00000000   -0.00005276
atom    2.39995218    2.39995218   20.36426886   Cu    0.00000000   0.00000000    0.00000000   -0.00000001    0.00068776
atom    0.00000000    0.00000000   23.75831525   Cu    0.00000000   0.00000000    0.00000000    0.00000001    0.01087552
energy -1.085089788212281
charge 0.0
end
#Data point 23
begin
lattice  -4.79439203    4.89126884    5.26649096
lattice   5.10771429   -4.97681674    5.51935711
lattice   5.34012981    4.85899231   -5.33049221
atom    0.15887305    0.05385342    0.02259923   Cu    0.00000000   0.00000000   -0.03333902   -0.01085663    0.01973321
atom    2.58593713   -2.39176966    8.09367998   Cu    0.00000000   0.00000000    0.02650046   -0.01936148    0.00100735
atom    2.98318213    7.18803252    2.77347544   Cu    0.00000000   0.00000000    0.01685352    0.01935089   -0.01279420
atom    2.63941260    2.40889247   -2.48052254   Cu    0.00000000   0.00000000    0.03193885   -0.00029360   -0.05231796
atom    0.13343356    0.02947595    5.51425107   Cu    0.00000000   0.00000000   -0.01787792   -0.00138433   -0.00325658
atom    0.39850356    4.74455617   -0.13724325   Cu    0.00000000   0.00000000   -0.02992515    0.03318348    0.02506396
atom    5.30030005    0.11324940    0.04044014   Cu    0.00000000   0.00000000   -0.02787122   -0.01729015    0.03873957
atom    2.61938529    2.34438856    2.93976945   Cu    0.00000000   0.00000000    0.03372047   -0.00334818   -0.01617535
energy -0.991801911400715
charge 0.0
end
#Data point 24
begin
lattice   0.60493535   10.54942444   11.36920275
lattice  11.18456706   -0.02786968   11.41691833
lattice  11.12544320   10.21971069    0.45220201
atom    0.79035339   10.64608204   11.32404018   Cu    0.00000000   0.00000000   -0.00079781    0.00288510   -0.00662165
atom   11.54204655   15.37165402    6.17311731   Cu    0.00000000   0.00000000   -0.00135819    0.00715194    0.00346039
atom   17.30280672   20.54128518   17.52648037   Cu    0.00000000   0.00000000    0.00273222    0.01269700   -0.00349268
atom   16.63548773    5.19817170   11.53336892   Cu    0.00000000   0.00000000    0.00986512   -0.00740038    0.01080206
atom   16.90966999   15.55029361   12.05771123   Cu    0.00000000   0.00000000    0.00696584    0.00410677   -0.00443762
atom   17.00750489   10.49226589   17.09967439   Cu    0.00000000   0.00000000    0.00255809    0.00199968    0.00096563
atom   11.16732331    5.30126382    5.86113486   Cu    0.00000000   0.00000000    0.00574827    0.00246865   -0.00283135
atom   11.36337672   10.21253351   11.71218237   Cu    0.00000000   0.00000000    0.00573495    0.00167013   -0.00825037
atom    2.70652812    2.57284511    2.89978852   Cu    0.00000000   0.00000000    0.00708906   -0.00405944   -0.00157720
atom    3.27658857    7.84954627    8.49869365   Cu    0.00000000   0.00000000   -0.00049106   -0.00206881   -0.00007435
atom    8.44328499    2.77231137    8.38581275   Cu    0.00000000   0.00000000   -0.00482171   -0.00474420    0.00556946
atom    8.54170570    7.81560301    2.97897938   Cu    0.00000000   0.00000000   -0.00485752   -0.00296500   -0.00004875
atom    8.80597256    7.81061035   14.42451006   Cu    0.00000000   0.00000000   -0.00175641   -0.00890919    0.00147604
atom    8.75128956   12.90053853    8.80935328   Cu    0.00000000   0.00000000   -0.00407729   -0.00237244    0.00136535
atom   14.23778433    7.48998997    8.76579321   Cu    0.00000000   0.00000000   -0.01661016    0.00253010   -0.00101832
atom   14.13494732   12.92193590   14.33044516   Cu    0.00000000   0.00000000   -0.00592340   -0.00298989    0.00471335
energy -1.4908543831805179
charge 0.0
end
#Data point 25
begin
lattice   4.60490163    0.00000000    3.48886528
lattice   5.67813946    2.37845465    0.35249061
lattice   0.00000000    0.00000000    6.29344184
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.10266321524197619
charge 0.0
end
#Data point 26
begin
lattice   6.24504217    0.00000000    0.00000000
lattice   0.00000000    4.41591201    0.00000000
lattice   0.00000000    0.00000000    8.61102842
atom    3.12252109    2.20795600    0.00000000   Cu    0.00000000   0.00000000   -0.00000039    0.00000001    0.02675405
atom    0.00000000    0.00000000    2.20795600   Cu    0.00000000   0.00000000   -0.00000005    0.00000001    0.01699261
atom    3.12252109    2.20795600    4.41591201   Cu    0.00000000   0.00000000    0.00000045   -0.00000002   -0.01699260
atom    0.00000000    0.00000000    6.62386801   Cu    0.00000000   0.00000000   -0.00000001    0.00000001   -0.02675406
energy -0.44021656006456833
charge 0.0
end
#Data point 27
begin
lattice   2.44795122   -1.41332617   11.99246277
lattice   0.00000000    2.82665045   11.99246277
lattice  -2.44795122   -1.41332617   11.99246277
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
atom    0.00000000    0.00000000    7.99497581   Cu    0.00000000   0.00000000    0.00000001   -0.00000049    0.00042555
atom    0.00000000   -0.00000189   27.98241250   Cu    0.00000000   0.00000000   -0.00000001    0.00000049   -0.00042555
energy -0.4068354997797113
charge 0.0
end
#Data point 28
begin
lattice   4.51191010    0.00000000    0.00000000
lattice   0.00000000    4.51191010    0.00000000
lattice   0.00000000    0.00000000   28.71361935
atom    2.25595505    2.25595505    0.00000000   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000   -0.03761041
atom    0.00000000    0.00000000    3.19040194   Cu    0.00000000   0.00000000    0.00000000    0.00000001   -0.00590930
atom    2.25595505    2.25595505    6.38080388   Cu    0.00000000   0.00000000    0.00000000   -0.00000002    0.00057386
atom    0.00000000    0.00000000    9.57120582   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00024220
atom    2.25595505    2.25595505   12.76160965   Cu    0.00000000   0.00000000   -0.00000000    0.00000001   -0.00024215
atom    0.00000000    0.00000000   15.95201159   Cu    0.00000000   0.00000000   -0.00000000    0.00000000   -0.00057381
atom    2.25595505    2.25595505   19.14241353   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000    0.00590928
atom    0.00000000    0.00000000   22.33281547   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000    0.03761032
energy -0.9789554556621208
charge 0.0
end
#Data point 29
begin
lattice   7.05961429    0.00000000    0.00000000
lattice   0.00000000    4.99190053    0.00000000
lattice   0.00000000    0.00000000    8.48623090
atom    3.52980620    2.49595027    0.00000000   Cu    0.00000000   0.00000000   -0.00000002    0.00000001    0.18135579
atom    0.00000000    0.00000000    2.49595027   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000    0.00000000
atom    3.52980620    2.49595027    4.99190053   Cu    0.00000000   0.00000000    0.00000002   -0.00000001   -0.18135579
energy -0.30478007471272517
charge 0.0
end
#Data point 30
begin
lattice   3.29274573    0.00000000   -4.00844359
lattice  -6.64408052    2.68077493   -4.06591772
lattice   0.00000000    0.00000000    8.56797856
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.12142614183394247
charge 0.0
end
#Data point 31
begin
lattice   4.34216356    0.00000000   -3.83485146
lattice   0.93752904    3.24838063   -5.63959093
lattice   0.00000000    0.00000000   10.93449582
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.09299032071075573
charge 0.0
end
#Data point 32
begin
lattice   7.60266111    0.00000000    0.00000000
lattice   0.00000000    5.37589288    0.00000000
lattice   0.00000000    0.00000000   10.34859379
atom    3.80132961    2.68794644    0.00000000   Cu    0.00000000   0.00000000    0.00000001    0.00000000    0.00403128
atom    0.00000000    0.00000000    2.68794644   Cu    0.00000000   0.00000000   -0.00000001    0.00000000    0.00215086
atom    3.80132961    2.68794644    5.37589288   Cu    0.00000000   0.00000000    0.00000000    0.00000000   -0.00215086
atom    0.00000000    0.00000000    8.06383932   Cu    0.00000000   0.00000000   -0.00000001   -0.00000000   -0.00403128
energy -0.4998160182231877
charge 0.0
end
#Data point 33
begin
lattice   3.10981457    0.00000000   -3.78575071
lattice  -6.27496410    2.53184372   -3.84003309
lattice   0.00000000    0.00000000    8.09197923
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.10124808009391423
charge 0.0
end
#Data point 34
begin
lattice  -0.16116529    6.47167136    5.79721488
lattice   6.39914367    0.18420861    6.41476793
lattice   6.37991004    6.42996321    0.15282026
atom   12.69451681    6.63290468    6.58746811   Cu    0.00000000   0.00000000    0.00750681    0.01257809    0.00457273
atom   12.62993542    9.92393643    9.51951803   Cu    0.00000000   0.00000000    0.01002150   -0.00714946   -0.02292461
atom    9.50563043    6.58699568    3.44137269   Cu    0.00000000   0.00000000    0.00245088   -0.00500856   -0.02099348
atom    9.44687318    9.87179321   12.21864976   Cu    0.00000000   0.00000000   -0.02202528    0.00123565    0.02092382
atom    9.42503739    9.78457857    6.22732410   Cu    0.00000000   0.00000000    0.00049037    0.00349434    0.02478474
atom    3.09479881    6.42234762    3.04528042   Cu    0.00000000   0.00000000   -0.00890075    0.00830258   -0.01496823
atom    6.30708755    3.37576706    3.31395034   Cu    0.00000000   0.00000000    0.01182376   -0.00968626   -0.00271322
atom    6.26630915    6.58733583    6.20813960   Cu    0.00000000   0.00000000   -0.00136729   -0.00376639    0.01131825
energy -0.9365517723815071
charge 0.0
end
#Data point 35
begin
lattice   7.64309180   -0.31993630   -0.05009286
lattice  -3.62999192    6.63095449   -0.25490705
lattice   0.00080313   -0.03361445    4.61731335
atom    3.83704732    2.15371331    2.31456112   Cu    0.00000000   0.00000000    0.01646060   -0.02081871    0.00057470
atom    3.86500771    6.19202969    4.28433605   Cu    0.00000000   0.00000000    0.01443081    0.01901288    0.00375522
atom    0.29420768    4.35589431    1.99239306   Cu    0.00000000   0.00000000   -0.03089140    0.00180583   -0.00432992
energy -0.3894981027166097
charge 0.0
end
#Data point 36
begin
lattice   2.35396569   -4.22226232   -0.19051841
lattice   2.44521868    4.26370969    0.11848205
lattice   0.27858154   -0.03174929   16.06423486
atom    0.15793197   -0.11757309    0.15448511   Cu    0.00000000   0.00000000    0.00059005    0.00468186   -0.02162594
atom    2.76160607    1.35283793   12.16662938   Cu    0.00000000   0.00000000   -0.00100619    0.00047536   -0.00592912
atom    4.71953808   -0.10924885    7.74709854   Cu    0.00000000   0.00000000    0.00462896    0.00233637    0.01110839
atom    2.67282674   -1.16492734    3.75421874   Cu    0.00000000   0.00000000   -0.00421282   -0.00749359    0.01644668
energy -0.5361052932377872
charge 0.0
end
#Data point 37
begin
lattice   6.38080388    0.00000000    0.00000000
lattice   0.00000000    6.38080388    0.00000000
lattice   0.00000000    0.00000000   23.92801644
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000   -0.00000001   -0.00000001   -0.03020423
atom    3.19040194    3.19040194    0.00000000   Cu    0.00000000   0.00000000   -0.00000000    0.00000000   -0.03020423
atom    0.00000000    3.19040194    3.19040194   Cu    0.00000000   0.00000000    0.00000002   -0.00000006   -0.00702332
atom    3.19040194    0.00000000    3.19040194   Cu    0.00000000   0.00000000   -0.00000002    0.00000005   -0.00702333
atom    0.00000000    0.00000000    6.38080388   Cu    0.00000000   0.00000000    0.00000007    0.00000018   -0.00000000
atom    3.19040194    3.19040194    6.38080388   Cu    0.00000000   0.00000000   -0.00000007   -0.00000018   -0.00000000
atom    0.00000000    3.19040194    9.57120582   Cu    0.00000000   0.00000000    0.00000002   -0.00000004    0.00702332
atom    3.19040194    0.00000000    9.57120582   Cu    0.00000000   0.00000000   -0.00000001    0.00000005    0.00702333
atom    0.00000000    0.00000000   12.76160965   Cu    0.00000000   0.00000000   -0.00000000   -0.00000001    0.03020423
atom    3.19040194    3.19040194   12.76160965   Cu    0.00000000   0.00000000   -0.00000000    0.00000002    0.03020423
energy -1.1925827036028354
charge 0.0
end
#Data point 38
begin
lattice  -0.48796886    7.89022262    7.88019195
lattice   7.36418145   -0.12897759    7.56712292
lattice   8.40294878    7.43549215   -0.16292841
atom   15.73086072    7.52101738    7.63452945   Cu    0.00000000   0.00000000   -0.00066444    0.00059174   -0.00238942
atom   -0.11439079    4.19210607    4.13997042   Cu    0.00000000   0.00000000    0.00032212   -0.00113138   -0.00170778
atom    3.55446713    0.09060481    3.56134384   Cu    0.00000000   0.00000000    0.00174130   -0.00077232    0.00330188
atom   11.31123540    3.50116362    7.39844029   Cu    0.00000000   0.00000000    0.00117119    0.00058511    0.00281916
atom   11.84331802   11.25322081    7.76835796   Cu    0.00000000   0.00000000   -0.00077117    0.00072174    0.00035355
atom    3.83143106    7.65989713    3.98516217   Cu    0.00000000   0.00000000    0.00046687    0.00075059    0.00111337
atom    7.94588072    3.74663338    3.82599431   Cu    0.00000000   0.00000000   -0.00085899   -0.00050500   -0.00223386
atom    7.83273148    7.68236598    7.85447845   Cu    0.00000000   0.00000000   -0.00140688   -0.00024048   -0.00125690
energy -0.9090818928506963
charge 0.0
end
#Data point 39
begin
lattice   0.77934006   11.26506372   11.37409714
lattice  11.47372539    0.29765832   10.94164843
lattice  10.78231806   11.09503561    0.32747064
atom    0.04691056    0.04618680    0.08266796   Cu    0.00000000   0.00000000    0.00143462    0.00334661   -0.00152994
atom   11.98782538    5.92512477   16.44687984   Cu    0.00000000   0.00000000    0.00130963    0.00094834    0.00421287
atom   16.40262812   11.25784875    5.97362270   Cu    0.00000000   0.00000000    0.00886106   -0.00507777    0.00589511
atom    6.33032551   16.63836390   11.61932879   Cu    0.00000000   0.00000000   -0.00056561    0.00365957    0.00050020
atom    6.11656536    5.94536563   11.26127104   Cu    0.00000000   0.00000000    0.00610708    0.00072710    0.00271653
atom    5.91712367   11.18309118    6.04486160   Cu    0.00000000   0.00000000    0.00200903    0.00415733   -0.00796296
atom   10.97363016    5.83035312    5.55281660   Cu    0.00000000   0.00000000    0.01025395   -0.00635871    0.00541685
atom   11.56038256   11.34230817   11.24597182   Cu    0.00000000   0.00000000    0.00176498    0.00400121    0.00208781
atom    3.04993104    2.61171867    3.04451886   Cu    0.00000000   0.00000000   -0.00693926    0.00292991   -0.00789153
atom    3.47468856    8.53770137    8.65486061   Cu    0.00000000   0.00000000   -0.00943294   -0.00321810   -0.00011163
atom    8.47627205    3.10211771    8.36139748   Cu    0.00000000   0.00000000   -0.00048896   -0.00300636    0.00070260
atom    8.35409747    8.32661141    3.08964741   Cu    0.00000000   0.00000000   -0.01015497    0.00461337   -0.00612176
atom    9.09808832    8.68289848   14.05953780   Cu    0.00000000   0.00000000   -0.00469790   -0.00017776    0.00068614
atom    8.67121619   13.89200413    8.65143832   Cu    0.00000000   0.00000000    0.00153956    0.00250474   -0.00155817
atom   13.85518660    8.41104437    8.59682334   Cu    0.00000000   0.00000000    0.00128467   -0.00592664   -0.00094895
atom   14.39746996   14.13577502   14.06203224   Cu    0.00000000   0.00000000   -0.00228492   -0.00312284    0.00390686
energy -1.473398889045654
charge 0.0
end
#Data point 40
begin
lattice   3.53579285    0.00000000    5.58851352
lattice  -0.51796826    4.60201035   -6.04509970
lattice   0.00000000    0.00000000    8.83462648
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.10168035609759413
charge 0.0
end
#Data point 41
begin
lattice   4.86859212    0.00000000    0.00000000
lattice   0.00000000    4.86859212    0.00000000
lattice   0.00000000    0.00000000    6.81603048
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000    0.00000000
atom    2.43429606    2.43429606    3.40801524   Cu    0.00000000   0.00000000    0.00000000    0.00000000   -0.00000000
energy -0.2719153787395137
charge 0.0
end
#Data point 42
begin
lattice   4.99190053    0.00000000    0.00000000
lattice   0.00000000    4.99190053    0.00000000
lattice   0.00000000    0.00000000   35.12157670
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000    0.00495800
atom    2.49595027    2.49595027    3.52980620   Cu    0.00000000   0.00000000   -0.00000000   -0.00000001    0.00027516
atom    0.00000000    0.00000000    7.05961429   Cu    0.00000000   0.00000000    0.00000000   -0.00000000   -0.00002191
atom    2.49595027    2.49595027   10.58942049   Cu    0.00000000   0.00000000   -0.00000001    0.00000000    0.00001069
atom    0.00000000    0.00000000   14.11922669   Cu    0.00000000   0.00000000    0.00000001    0.00000000    0.00003697
atom    2.49595027    2.49595027   17.64903289   Cu    0.00000000   0.00000000    0.00000000   -0.00000000   -0.00003666
atom    0.00000000    0.00000000   21.17884098   Cu    0.00000000   0.00000000    0.00000000    0.00000000   -0.00001053
atom    2.49595027    2.49595027   24.70864718   Cu    0.00000000   0.00000000   -0.00000001   -0.00000000    0.00002182
atom    0.00000000    0.00000000   28.23845338   Cu    0.00000000   0.00000000    0.00000000    0.00000001   -0.00027533
atom    2.49595027    2.49595027   31.76825958   Cu    0.00000000   0.00000000    0.00000001   -0.00000000   -0.00495821
energy -1.3477033929658273
charge 0.0
end
#Data point 43
begin
lattice   6.09669678    0.00000000    0.00000000
lattice   0.00000000    6.09669678    0.00000000
lattice   0.00000000    0.00000000   24.38678903
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000    0.00000000
atom    3.04834934    3.04834934    3.04834934   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
atom    0.00000000    0.00000000    6.09669678   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000   -0.00000000
atom    3.04834934    3.04834934    9.14504612   Cu    0.00000000   0.00000000    0.00000000    0.00000000   -0.00000000
atom    0.00000000    0.00000000   12.19339546   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000    0.00000000
atom    3.04834934    3.04834934   15.24174291   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
atom    0.00000000    0.00000000   18.29009224   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000   -0.00000000
atom    3.04834934    3.04834934   21.33844158   Cu    0.00000000   0.00000000    0.00000000    0.00000000   -0.00000000
energy -0.955650967522424
charge 0.0
end
#Data point 44
begin
lattice   4.41591201    0.00000000    0.00000000
lattice   0.00000000    4.41591201    0.00000000
lattice   0.00000000    0.00000000   12.49008624
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000   -0.00000109
atom    2.20795600    2.20795600    3.12252109   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000025
atom    0.00000000    0.00000000    6.24504217   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000    0.00000089
atom    2.20795600    2.20795600    9.36756326   Cu    0.00000000   0.00000000    0.00000000    0.00000000   -0.00000006
energy -0.46180290989965095
charge 0.0
end
#Data point 45
begin
lattice   4.70390627    0.00000000    0.00000000
lattice   0.00000000    4.70390627    0.00000000
lattice   0.00000000    0.00000000    6.15340369
atom    2.35195313    2.35195313    0.00000000   Cu    0.00000000   0.00000000   -0.00000001   -0.00000002    0.03650823
atom    0.00000000    0.00000000    3.32616364   Cu    0.00000000   0.00000000    0.00000001    0.00000002   -0.03650823
energy -0.2532851146941113
charge 0.0
end
#Data point 46
begin
lattice   4.16051174    0.00000000   -1.86625762
lattice  -5.96887382    4.26375693    3.89697054
lattice   0.00000000    0.00000000    8.53563968
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.10698291501903891
charge 0.0
end
#Data point 47
begin
lattice   5.37589288    0.00000000    0.00000000
lattice   0.00000000    5.37589288    0.00000000
lattice   0.00000000    0.00000000   26.22917940
atom    2.68794644    2.68794644    0.00000000   Cu    0.00000000   0.00000000    0.00000000   -0.00000000    0.22527551
atom    0.00000000    0.00000000    3.80132961   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000    0.00204082
atom    2.68794644    2.68794644    7.60266111   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000   -0.00059671
atom    0.00000000    0.00000000   11.40399072   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000001
atom    2.68794644    2.68794644   15.20532032   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00059671
atom    0.00000000    0.00000000   19.00665182   Cu    0.00000000   0.00000000    0.00000001    0.00000001   -0.00204082
atom    2.68794644    2.68794644   22.80798143   Cu    0.00000000   0.00000000   -0.00000001   -0.00000001   -0.22527552
energy -0.7688300301870591
charge 0.0
end
#Data point 48
begin
lattice   3.82332602    0.00000000    2.01092749
lattice  -1.99876143    5.46987841   -1.13881510
lattice   0.00000000    0.00000000    6.30965758
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.09866463742902871
charge 0.0
end
#Data point 49
begin
lattice  -5.59065836    5.51130687    5.50428843
lattice   5.19171828   -5.73826676    5.53067468
lattice   5.65477299    5.54326970   -5.98101531
atom    0.01064105   10.98482867   -0.40904634   Cu    0.00000000   0.00000000    0.00463278    0.00318822   -0.00220843
atom   -2.75170202    2.84378081    2.71262626   Cu    0.00000000   0.00000000   -0.00363446   -0.00576844   -0.00144147
atom    2.66219892   -2.83297914    2.84744499   Cu    0.00000000   0.00000000   -0.00115261   -0.00059888   -0.00218437
atom    2.90509298    2.81668214   -2.99368523   Cu    0.00000000   0.00000000   -0.01260664   -0.00354094   -0.00531507
atom    5.38345367    5.39232594   -0.42528097   Cu    0.00000000   0.00000000    0.00419498    0.00699876    0.00395093
atom    0.07244832    5.60757330   -0.23656159   Cu    0.00000000   0.00000000    0.00610787   -0.00214541    0.00306009
atom   -0.21809707    5.48496409    5.20062267   Cu    0.00000000   0.00000000    0.00779626   -0.00119393    0.00743097
atom    2.64180122    2.56974407    2.58770214   Cu    0.00000000   0.00000000   -0.00533818    0.00306063   -0.00329265
energy -1.0629879669894353
charge 0.0
end
#Data point 50
begin
lattice   4.70390627    0.00000000    0.00000000
lattice   0.00000000    4.70390627    0.00000000
lattice   0.00000000    0.00000000   13.96988919
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000   -0.00000000    0.00000000   -0.02159064
atom    2.35195313    2.35195313    3.32616364   Cu    0.00000000   0.00000000   -0.00000000   -0.00000001   -0.00161210
atom    0.00000000    0.00000000    6.65232729   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00161210
atom    2.35195313    2.35195313    9.97849282   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.02159063
energy -0.5358747660989397
charge 0.0
end
#Data point 51
begin
lattice   5.23526135   -8.36994850    0.23405392
lattice   5.10068639    8.12940904    0.22809183
lattice  -0.23732315   -0.63409382   16.37232825
atom   -0.01467750   -0.59918302   16.32100707   Cu    0.00000000   0.00000000   -0.01473149   -0.00709586    0.00375388
atom    2.74437933   -4.27034451    0.34384323   Cu    0.00000000   0.00000000   -0.00297319    0.00384543   -0.01000137
atom    2.40530199    3.20717326   16.31283967   Cu    0.00000000   0.00000000   -0.00119081    0.02487820    0.00599724
atom    5.08772287   -8.52348874    8.37827274   Cu    0.00000000   0.00000000   -0.00013285    0.00240754    0.00135124
atom    4.95366570   -0.04013400    0.26689358   Cu    0.00000000   0.00000000    0.01491793   -0.01082500   -0.00364986
atom    2.47926965   -4.38275109    8.07891177   Cu    0.00000000   0.00000000   -0.00606186    0.00035001    0.01168616
atom    7.76620367   -4.44185606    8.45193615   Cu    0.00000000   0.00000000   -0.00422126   -0.00060613    0.00629422
atom    4.93104757   -0.25495429    8.56889508   Cu    0.00000000   0.00000000    0.00680588   -0.00452867   -0.01199893
atom    4.85129168    5.40743052    4.33412466   Cu    0.00000000   0.00000000   -0.00038712   -0.01275900   -0.00719500
atom    7.47261016    1.08763187    4.31575085   Cu    0.00000000   0.00000000   -0.00156323   -0.00808546    0.00400075
atom    2.40153010    0.98491770    4.30135303   Cu    0.00000000   0.00000000    0.00728228    0.00813899   -0.00330314
atom    5.15013864    5.09267585   12.57650530   Cu    0.00000000   0.00000000   -0.00734404   -0.01640437   -0.00602153
atom    5.07281293   -3.22346081    4.54001410   Cu    0.00000000   0.00000000    0.00710381    0.00836253   -0.01213492
atom    7.63462771    0.66337891   12.44916233   Cu    0.00000000   0.00000000   -0.00704935   -0.00299684    0.00916844
atom    2.46896309    0.81189248   12.23844086   Cu    0.00000000   0.00000000    0.00115244    0.00887218    0.00567488
atom    4.88825661   -3.51486225   12.32794963   Cu    0.00000000   0.00000000    0.00839286    0.00644643    0.00637796
energy -2.1231254311332126
charge 0.0
end
#Data point 52
begin
lattice  -6.61340271    6.49429138    6.41185964
lattice   6.78322295   -6.63275917    6.48230863
lattice   6.19891963    6.05946729   -6.90333583
atom    6.31329908    5.78736374    5.75966035   Cu    0.00000000   0.00000000    0.00086266    0.00112284    0.00084776
atom   -3.09146533    3.25756848    2.98660632   Cu    0.00000000   0.00000000   -0.00137169   -0.00093827    0.00125773
atom    2.92218933    9.02696847    2.51096981   Cu    0.00000000   0.00000000    0.00307383    0.00021949    0.00092422
atom    9.74520613   -3.52727964    3.05644114   Cu    0.00000000   0.00000000   -0.00040525   -0.00053301   -0.00205649
atom    6.11717008    5.95163763   -0.38887540   Cu    0.00000000   0.00000000    0.00002175    0.00132051    0.00269310
atom    6.35804969   -0.33628999    6.41859273   Cu    0.00000000   0.00000000   -0.00102313    0.00062754   -0.00201966
atom    6.44327633   -0.44337888   -0.03778507   Cu    0.00000000   0.00000000    0.00006690   -0.00092797    0.00007700
atom    3.43032157    2.89594481    3.07310097   Cu    0.00000000   0.00000000   -0.00122506   -0.00089113   -0.00172367
energy -0.8577726636777835
charge 0.0
end
#Data point 53
begin
lattice   2.51994979   -4.36468153    0.00000000
lattice   2.51994979    4.36468153    0.00000000
lattice   0.00000000    0.00000000    9.23813592
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000   -0.00000065    0.00000000
atom    2.51994979    1.45489447    4.61906890   Cu    0.00000000   0.00000000   -0.00000000    0.00000065   -0.00000000
energy -0.2538100378816436
charge 0.0
end
#Data point 54
begin
lattice   9.03153594    0.00000000    0.00000000
lattice   0.00000000    4.38914593    0.00000000
lattice   0.00000000    0.00000000    8.15129584
atom    1.95056019    0.00000000    4.07564792   Cu    0.00000000   0.00000000    0.01309881    0.00000000    0.00000000
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000   -0.01309881   -0.00000000   -0.00000000
atom    4.51576703    2.19457296    0.00000000   Cu    0.00000000   0.00000000   -0.01309881   -0.00000000   -0.00000000
atom    6.46632910    2.19457296    4.07564792   Cu    0.00000000   0.00000000    0.01309881    0.00000000    0.00000000
energy -0.519636596091762
charge 0.0
end
#Data point 55
begin
lattice   6.51656558    0.00000000    0.00000000
lattice   0.00000000    6.51656558    0.00000000
lattice   0.00000000    0.00000000   32.58283170
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000001    0.00000000   -0.01807263
atom    3.25828279    3.25828279    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000001   -0.01807263
atom    0.00000000    3.25828279    3.25828279   Cu    0.00000000   0.00000000   -0.00000000   -0.00000002   -0.00538577
atom    3.25828279    0.00000000    3.25828279   Cu    0.00000000   0.00000000   -0.00000001    0.00000000   -0.00538577
atom    0.00000000    0.00000000    6.51656558   Cu    0.00000000   0.00000000   -0.00000002   -0.00000001   -0.00053060
atom    3.25828279    3.25828279    6.51656558   Cu    0.00000000   0.00000000    0.00000002    0.00000001   -0.00053060
atom    0.00000000    3.25828279    9.77485026   Cu    0.00000000   0.00000000   -0.00000002   -0.00000002    0.00053065
atom    3.25828279    0.00000000    9.77485026   Cu    0.00000000   0.00000000    0.00000002   -0.00000000    0.00053065
atom    0.00000000    0.00000000   13.03313306   Cu    0.00000000   0.00000000   -0.00000000    0.00000000    0.00538579
atom    3.25828279    3.25828279   13.03313306   Cu    0.00000000   0.00000000   -0.00000000    0.00000001    0.00538579
atom    0.00000000    3.25828279   16.29141585   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.01807257
atom    3.25828279    0.00000000   16.29141585   Cu    0.00000000   0.00000000   -0.00000000    0.00000000    0.01807253
energy -1.4994965571611412
charge 0.0
end
#Data point 56
begin
lattice   5.27989479    0.00000000    0.00000000
lattice   0.00000000    5.27989479    0.00000000
lattice   0.00000000    0.00000000   31.73432010
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.01984338
atom    2.63994740    2.63994740    3.73344876   Cu    0.00000000   0.00000000    0.00000001   -0.00000000   -0.00265164
atom    0.00000000    0.00000000    7.46689940   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000   -0.00015736
atom    2.63994740    2.63994740   11.20034816   Cu    0.00000000   0.00000000   -0.00000000    0.00000000    0.00015736
atom    0.00000000    0.00000000   14.93379692   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000    0.00265165
atom    2.63994740    2.63994740   18.66724756   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000   -0.01984338
energy -0.7088857351038946
charge 0.0
end
#Data point 57
begin
lattice   3.60818637    0.00000000    3.75283546
lattice   0.25084036    4.80001207   -2.64802409
lattice   0.00000000    0.00000000    6.91828545
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.11269582671319973
charge 0.0
end
#Data point 58
begin
lattice   4.63459678   -8.59512637    0.07169621
lattice   5.30243922    8.11240150   -0.25667394
lattice   0.15845543   -0.63307715   16.27818021
atom    0.19291647   -0.01429200    0.03647738   Cu    0.00000000   0.00000000   -0.00948115   -0.00231171   -0.00273832
atom    2.44156584   -4.33949526    0.27525751   Cu    0.00000000   0.00000000   -0.00081354    0.00128501   -0.01071662
atom    2.83838754    3.28640003   15.94590399   Cu    0.00000000   0.00000000    0.00359811    0.01410279    0.01234867
atom    9.85016908   -0.81922084    8.14311711   Cu    0.00000000   0.00000000    0.00146655    0.01090602   -0.00599295
atom    5.02548852   -0.17480534    0.10679409   Cu    0.00000000   0.00000000    0.00668731   -0.00794747   -0.00854939
atom    2.33002475   -4.41519580    8.00807350   Cu    0.00000000   0.00000000    0.00443462   -0.01127409    0.01280280
atom    2.95822641    3.69884598    8.12682956   Cu    0.00000000   0.00000000   -0.01504653    0.00297653   -0.00735653
atom    4.82235052   -0.56497331    8.24415888   Cu    0.00000000   0.00000000    0.01482203   -0.00137836   -0.01192552
atom    5.42391838    5.37121392    3.87723802   Cu    0.00000000   0.00000000   -0.01750776   -0.01328781   -0.00135211
atom    7.66102341    1.02869509    4.00116626   Cu    0.00000000   0.00000000   -0.00380249   -0.01298412   -0.00146852
atom    2.66297938    0.91010155    3.98049832   Cu    0.00000000   0.00000000    0.00494284    0.02026609    0.00797863
atom    5.54649735    4.89357241   12.03732865   Cu    0.00000000   0.00000000   -0.00269387    0.00004898    0.00231565
atom    4.93764649   -3.23912853    4.18224359   Cu    0.00000000   0.00000000    0.01587303    0.00256962   -0.00297634
atom    7.58766235    0.47557981   12.05960285   Cu    0.00000000   0.00000000    0.00603134    0.00236473    0.00693893
atom    2.86390640    0.91405486   12.03654819   Cu    0.00000000   0.00000000   -0.00935652   -0.00693673    0.00828005
atom    5.00950522   -3.59175520   12.15622644   Cu    0.00000000   0.00000000    0.00084602    0.00160054    0.00241158
energy -2.1383861083807054
charge 0.0
end
#Data point 59
begin
lattice   4.84076836    0.00000000    0.00000000
lattice  -2.42038420    4.19222781    0.00000000
lattice   0.00000000    0.00000000    8.22760049
atom    2.42038378    1.39740921    2.05690012   Cu    0.00000000   0.00000000   -0.00000000    0.00000000    0.00000000
atom    0.00000000    2.79481843    6.17070037   Cu    0.00000000   0.00000000    0.00000000    0.00000000   -0.00000000
energy -0.2708031928359315
charge 0.0
end
#Data point 60
begin
lattice   2.33663124   -4.13167074    0.01175410
lattice   2.27011099    4.13463005    0.09186715
lattice  -0.04710142   -0.11586856   15.64462307
atom    2.21261796    3.93005208   15.66910069   Cu    0.00000000   0.00000000    0.00019850   -0.00010457    0.01286568
atom    2.27806673    1.21177365   11.88570080   Cu    0.00000000   0.00000000    0.00031796    0.00159679   -0.01093203
atom    2.24960746    3.98693284    7.95336971   Cu    0.00000000   0.00000000    0.00044742    0.00028050    0.00098824
atom    2.35279217   -1.46184678    3.97625589   Cu    0.00000000   0.00000000   -0.00096389   -0.00177272   -0.00292189
energy -0.5359099622109859
charge 0.0
end
#Data point 61
begin
lattice   2.15995696   -3.74115506    0.00000000
lattice   2.15995696    3.74115506    0.00000000
lattice   0.00000000    0.00000000    7.48641082
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000   -0.00000096   -0.00000005
atom    2.15995696    1.24705106    3.74320541   Cu    0.00000000   0.00000000   -0.00000000    0.00000096    0.00000005
energy -0.2261822100780396
charge 0.0
end
#Data point 62
begin
lattice   6.10928047    0.00000000    0.00000000
lattice   0.00000000    4.31991392    0.00000000
lattice   0.00000000    0.00000000    4.21191607
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000004   -0.00000004    0.00602526
atom    3.05464024    2.15995696    2.15995696   Cu    0.00000000   0.00000000   -0.00000004    0.00000004   -0.00602526
energy -0.19256677303512695
charge 0.0
end
#Data point 63
begin
lattice  -2.77223956    2.77223956    2.72716015
lattice   2.77223956   -2.77223956    2.72716015
lattice   2.77223956    2.77223956   -2.72716015
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.13450718036981354
charge 0.0
end
#Data point 64
begin
lattice   5.27989479    0.00000000    0.00000000
lattice   0.00000000    5.27989479    0.00000000
lattice   0.00000000    0.00000000   25.01411196
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.01172481
atom    2.63994740    2.63994740    3.73344876   Cu    0.00000000   0.00000000   -0.00000000    0.00000000   -0.00238553
atom    0.00000000    0.00000000    7.46689940   Cu    0.00000000   0.00000000    0.00000001   -0.00000000    0.00007536
atom    2.63994740    2.63994740   11.20034816   Cu    0.00000000   0.00000000    0.00000001    0.00000001   -0.00007536
atom    0.00000000    0.00000000   14.93379692   Cu    0.00000000   0.00000000   -0.00000001   -0.00000000    0.00238553
atom    2.63994740    2.63994740   18.66724756   Cu    0.00000000   0.00000000   -0.00000000   -0.00000000   -0.01172482
energy -0.7188041012466823
charge 0.0
end
#Data point 65
begin
lattice  -6.30135034    6.07318859    6.29383112
lattice   5.90379921   -6.30298685    6.72319958
lattice   5.81790360    6.17044902   -6.78202486
atom    5.85633685   -6.25641077    6.76827521   Cu    0.00000000   0.00000000   -0.00045746   -0.00081394   -0.00092300
atom    8.50448944    2.82912032    2.99305028   Cu    0.00000000   0.00000000    0.00106141    0.00160085    0.00118826
atom    8.67043196    3.05092125   -3.39952092   Cu    0.00000000   0.00000000   -0.00001301    0.00044964    0.00090032
atom   -3.33005270    9.07855044    2.97889245   Cu    0.00000000   0.00000000    0.00041788    0.00068480    0.00059277
atom   -0.20028073   -0.02159579    6.54491903   Cu    0.00000000   0.00000000   -0.00062473   -0.00054578   -0.00047253
atom   -0.23333393    6.08457419   -0.14513853   Cu    0.00000000   0.00000000   -0.00059706   -0.00072521   -0.00062330
atom    5.79630592   -0.07529425    0.01150087   Cu    0.00000000   0.00000000   -0.00065443   -0.00129932   -0.00134228
atom    2.65905064    2.94421031    3.04101531   Cu    0.00000000   0.00000000    0.00086739    0.00064895    0.00067975
energy -0.9358573517501806
charge 0.0
end
#Data point 66
begin
lattice  -2.90918235    2.72401375    2.72401375
lattice   2.72401375   -2.90918235    2.72401375
lattice   2.72401375    2.72401375   -2.90918235
atom    0.00000000    0.00000000    0.00000000   Cu    0.00000000   0.00000000    0.00000000    0.00000000    0.00000000
energy -0.13229264115610437
charge 0.0
end
#Data point 67
begin
lattice   6.10928047    0.00000000    0.00000000
lattice   0.00000000    4.31991392    0.00000000
lattice   0.00000000    0.00000000   17.71164708
atom    3.05464024    2.15995696    0.00000000   Cu    0.00000000   0.00000000   -0.00000000    0.00000000   -0.04245550
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