From ed3e074b8ac89514f4431acd9d25fd39b49748ba Mon Sep 17 00:00:00 2001 From: Emre Ahmetcik 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" +Zr 0.00315939 0.00315891 0.00634026 0.15963993 -0.19081281 -0.00630319 +Zr 5.07892878 0.00315891 0.00634026 0.15332461 0.17139282 -0.05674198 +Zr 0.00315939 5.07893409 0.00634026 -0.02861433 -0.21508474 0.17090209 +Zr 5.07892878 5.07893409 0.00634026 -0.02835534 -0.16652698 -0.05415600 +Zr 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energy=-3290121.57034 pbc="T T T" +Zr 3.98912046 0.78606906 9.44800407 1.52433044 -0.02577481 -0.39789826 +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 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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 +Zr 0.57954174 4.78828611 5.74077354 2.85351901 0.10397353 -2.05419772 +Zr 5.64139210 9.46854233 0.64181551 1.54018903 4.87813711 2.03711025 +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 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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 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