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{
"id": "jvasp-29500",
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"structure_string": "Zn8 Se4 Cl8 O12\n1.0\n7.652469 0.089822 0.000000\n-1.243772 7.530512 0.000000\n0.000000 0.000000 10.343143\nZn Se Cl O\n8 4 8 12\ndirect\n0.886338 0.234909 0.987908 Zn\n0.879101 0.923337 0.723909 Zn\n0.613662 0.765090 0.487908 Zn\n0.620900 0.076662 0.223909 Zn\n0.113662 0.765090 0.012092 Zn\n0.120900 0.076662 0.276091 Zn\n0.379101 0.923337 0.776091 Zn\n0.386338 0.234909 0.512092 Zn\n0.312705 0.190587 0.032371 Se\n0.812705 0.190587 0.467629 Se\n0.187295 0.809412 0.532371 Se\n0.687295 0.809412 0.967629 Se\n0.271445 0.590070 0.904656 Cl\n0.035928 0.765821 0.221408 Cl\n0.228555 0.409929 0.404656 Cl\n0.535928 0.765821 0.278592 Cl\n0.728555 0.409929 0.095344 Cl\n0.771445 0.590070 0.595344 Cl\n0.964072 0.234179 0.778592 Cl\n0.464072 0.234179 0.721408 Cl\n0.282214 0.984999 0.953159 O\n0.874326 0.122754 0.315894 O\n0.900106 0.804390 0.910593 O\n0.717786 0.015000 0.046841 O\n0.400106 0.804390 0.589407 O\n0.217786 0.015000 0.453159 O\n0.782214 0.984999 0.546841 O\n0.125674 0.877246 0.684106 O\n0.599894 0.195610 0.410593 O\n0.625674 0.877246 0.815893 O\n0.099894 0.195610 0.089407 O\n0.374326 0.122754 0.184106 O\n",
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{
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"structure_string": "Si2 P4 O14\n1.0\n0.000000 4.338319 0.005386\n7.196219 0.000000 0.000000\n0.000000 -1.510026 -6.156225\nSi P O\n2 4 14\ndirect\n0.500000 0.000000 -0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.886291 0.111676 0.682591 P\n0.113708 0.611676 0.817410 P\n0.113709 0.888324 0.317409 P\n0.886291 0.388324 0.182591 P\n0.188258 0.356499 0.360858 O\n0.811742 0.856499 0.139142 O\n0.811741 0.643501 0.639143 O\n0.188258 0.143501 0.860858 O\n0.735948 0.207033 0.090480 O\n0.264051 0.707033 0.409520 O\n0.648303 0.510832 0.261254 O\n0.735948 0.292967 0.590480 O\n-0.000000 0.000000 0.500000 O\n0.351697 0.010832 0.238746 O\n0.351697 0.489168 0.738746 O\n0.648302 0.989168 0.761254 O\n0.264051 0.792967 0.909520 O\n0.000000 0.500000 0.000000 O\n",
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{
"id": "jvasp-43370",
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"updated_at": "2022-09-04T14:37:58.347405Z",
"structure_string": "Al4 Bi4 O12\n1.0\n0.000000 7.210851 -0.192953\n5.069294 0.000000 0.000000\n0.000000 -3.740146 -7.423544\nAl Bi O\n4 4 12\ndirect\n0.091819 0.739518 0.508068 Al\n0.091819 0.760481 0.008068 Al\n0.908180 0.239518 0.991931 Al\n0.908180 0.260481 0.491931 Al\n0.297966 0.234436 0.880845 Bi\n0.297966 0.265564 0.380845 Bi\n0.702033 0.734435 0.619154 Bi\n0.702033 0.765564 0.119154 Bi\n0.976863 0.047067 0.838569 O\n0.655544 0.360959 0.470920 O\n0.829659 0.577917 0.900119 O\n0.344455 0.860959 0.029079 O\n0.655543 0.139040 0.970920 O\n0.170339 0.077918 0.599880 O\n0.344455 0.639040 0.529079 O\n0.023136 0.952932 0.161430 O\n0.829660 0.922081 0.400119 O\n0.023135 0.547067 0.661430 O\n0.170340 0.422082 0.099880 O\n0.976863 0.452932 0.338569 O\n",
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{
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"updated_at": "2022-09-04T14:37:58.664694Z",
"structure_string": "K4 H12 O8\n1.0\n0.000000 5.844497 0.016567\n5.698719 0.000000 0.000000\n0.000000 -2.626248 -7.442222\nK H O\n4 12 8\ndirect\n0.301899 0.755796 0.576537 K\n0.698101 0.255796 0.923462 K\n0.698101 0.244204 0.423462 K\n0.301899 0.744204 0.076537 K\n0.229494 0.204233 0.957600 H\n0.229494 0.295767 0.457600 H\n0.770506 0.795767 0.042399 H\n0.770506 0.704234 0.542399 H\n0.229815 0.287239 0.155397 H\n0.770186 0.787239 0.344603 H\n0.770185 0.712761 0.844602 H\n0.012318 0.521768 0.252963 H\n0.987682 0.021767 0.247036 H\n0.987682 0.478233 0.747036 H\n0.012318 0.978233 0.752963 H\n0.229814 0.212761 0.655397 H\n0.655545 0.743177 0.414346 O\n0.344455 0.243176 0.085653 O\n0.053326 0.146386 0.762201 O\n0.053326 0.353614 0.262201 O\n0.946674 0.853614 0.237798 O\n0.655545 0.756824 0.914346 O\n0.344455 0.256824 0.585653 O\n0.946674 0.646386 0.737798 O\n",
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{
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"updated_at": "2022-09-04T14:37:59.073588Z",
"structure_string": "Hg12 Sb4 As4 S12\n1.0\n4.436076 0.000000 0.000000\n0.000000 11.767501 -0.378967\n0.000000 0.001477 15.988525\nHg Sb As S\n12 4 4 12\ndirect\n0.265896 0.629885 0.574056 Hg\n0.137519 0.118580 0.818712 Hg\n0.362481 0.618580 0.318712 Hg\n0.217806 0.108990 0.312816 Hg\n0.765896 0.870115 0.925944 Hg\n0.782195 0.891010 0.687184 Hg\n0.637520 0.381420 0.681288 Hg\n0.234105 0.129885 0.074056 Hg\n0.734105 0.370115 0.425944 Hg\n0.862482 0.881420 0.181288 Hg\n0.282194 0.608990 0.812816 Hg\n0.717806 0.391010 0.187184 Hg\n0.693055 0.357502 0.948698 Sb\n0.806946 0.857502 0.448698 Sb\n0.306946 0.642498 0.051302 Sb\n0.193055 0.142499 0.551302 Sb\n0.648355 0.597974 0.691212 As\n0.851647 0.097974 0.191212 As\n0.351646 0.402026 0.308788 As\n0.148354 0.902026 0.808788 As\n0.063899 0.327303 0.832559 S\n0.926366 0.617568 0.930229 S\n0.073635 0.382433 0.069771 S\n0.936102 0.672697 0.167441 S\n0.426366 0.882433 0.569772 S\n0.879818 0.645935 0.463680 S\n0.436102 0.827303 0.332559 S\n0.573635 0.117568 0.430229 S\n0.379817 0.854065 0.036320 S\n0.563899 0.172697 0.667442 S\n0.120183 0.354065 0.536320 S\n0.620184 0.145935 0.963680 S\n",
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{
"id": "jvasp-25627",
"created_at": "2022-09-04T14:37:59.634106Z",
"updated_at": "2022-09-04T14:37:59.634126Z",
"structure_string": "As8 Cl12 O4 F20\n1.0\n0.000000 5.830150 -0.060938\n18.399294 0.000000 0.000000\n0.000000 -2.287563 -7.460645\nAs Cl O F\n8 12 4 20\ndirect\n0.560072 0.620780 0.169722 As\n0.145168 0.611142 0.797159 As\n0.560072 0.879219 0.669722 As\n0.439929 0.379220 0.830279 As\n0.854833 0.388858 0.202842 As\n0.439929 0.120780 0.330279 As\n0.854833 0.111142 0.702842 As\n0.145168 0.888858 0.297158 As\n0.670896 0.134782 0.893675 Cl\n0.329105 0.634782 0.606326 Cl\n0.882546 0.531952 0.694270 Cl\n0.882546 0.968047 0.194269 Cl\n0.028244 0.207599 0.663986 Cl\n0.117455 0.031952 0.805731 Cl\n0.028244 0.292401 0.163986 Cl\n0.971756 0.792401 0.336015 Cl\n0.329105 0.865218 0.106326 Cl\n0.971757 0.707599 0.836015 Cl\n0.670896 0.365218 0.393675 Cl\n0.117455 0.468047 0.305731 Cl\n0.673487 0.072076 0.513995 O\n0.673487 0.427924 0.013994 O\n0.326513 0.927924 0.486006 O\n0.326513 0.572076 -0.013994 O\n0.431292 0.039293 0.207784 F\n0.326293 0.844985 0.749817 F\n0.214352 0.412197 0.919680 F\n0.225950 0.339686 0.646848 F\n0.214352 0.087803 0.419680 F\n0.462060 0.300247 0.965323 F\n0.774051 0.660314 0.353153 F\n0.774051 0.839686 0.853153 F\n0.568709 0.960707 0.792217 F\n0.462059 0.199753 0.465323 F\n0.326293 0.655015 0.249817 F\n0.537941 0.800247 0.534678 F\n0.431293 0.460707 0.707784 F\n0.568708 0.539293 0.292217 F\n0.785649 0.912197 0.580321 F\n0.673708 0.155015 0.250184 F\n0.537941 0.699753 0.034677 F\n0.673708 0.344985 0.750184 F\n0.785649 0.587803 0.080321 F\n0.225949 0.160314 0.146848 F\n",
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{
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"created_at": "2022-09-04T14:38:00.056844Z",
"updated_at": "2022-09-04T14:38:00.056858Z",
"structure_string": "V4 O4 F4\n1.0\n0.000000 5.041870 -0.019553\n4.886164 0.000000 0.000000\n0.000000 -1.026156 -5.003860\nV O F\n4 4 4\ndirect\n0.293387 0.526917 0.697951 V\n0.793387 0.973082 0.697951 V\n0.206613 0.026917 0.302048 V\n0.706613 0.473082 0.302048 V\n0.010050 0.252513 0.539585 O\n0.510050 0.247487 0.539585 O\n0.489949 0.752512 0.460414 O\n0.989949 0.747486 0.460414 O\n0.132082 0.793932 0.954449 F\n0.632082 0.706067 0.954449 F\n0.367917 0.293933 0.045551 F\n0.867917 0.206067 0.045550 F\n",
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{
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{
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{
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"structure_string": "Ag2 Hg2 O4\n1.0\n0.000000 5.790024 0.042819\n3.685823 0.000000 0.000000\n0.000000 -1.960873 -5.781926\nAg Hg O\n2 2 4\ndirect\n0.500000 0.500000 -0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.283282 0.685039 0.204105 O\n0.716718 0.314960 0.795895 O\n0.283282 0.814960 0.704106 O\n0.716718 0.185039 0.295895 O\n",
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{
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"structure_string": "Se8 Cl8\n1.0\n4.761862 0.084093 0.000000\n-0.743733 7.109911 0.000000\n0.000000 0.000000 13.653589\nSe Cl\n8 8\ndirect\n0.092674 0.392603 0.140625 Se\n0.407327 0.607397 0.640625 Se\n0.907327 0.607397 0.859375 Se\n0.592673 0.392603 0.359375 Se\n0.813757 0.204089 0.042919 Se\n0.686243 0.795911 0.542919 Se\n0.186244 0.795911 0.957081 Se\n0.313757 0.204089 0.457081 Se\n0.872968 0.666057 0.146766 Cl\n0.627032 0.333943 0.646766 Cl\n0.127033 0.333943 0.853234 Cl\n0.372968 0.666057 0.353234 Cl\n0.492884 0.050117 0.147562 Cl\n0.007116 0.949883 0.647562 Cl\n0.507116 0.949883 0.852438 Cl\n0.992884 0.050116 0.352438 Cl\n",
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"formula_reduced": "SeCl",
"formula_anonymous": "AB",
"energy_above_hull": 0.4128187170833333,
"spacegroup": 14
},
{
"id": "jvasp-39640",
"created_at": "2022-09-04T14:38:00.400893Z",
"updated_at": "2022-09-04T14:38:00.400917Z",
"structure_string": "Sr4 Mg2 U2 O12\n1.0\n0.000000 5.816935 0.005274\n5.850154 0.000000 0.000000\n0.000000 -5.779924 -8.226370\nSr Mg U O\n4 2 2 12\ndirect\n0.741207 0.533188 0.248602 Sr\n0.258793 0.033188 0.251399 Sr\n0.741207 0.966811 0.748602 Sr\n0.258794 0.466811 0.751399 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.173091 0.018680 0.748645 O\n0.252969 0.716007 0.540919 O\n0.323280 0.211984 0.538263 O\n0.676721 0.788016 0.461738 O\n0.747032 0.283993 0.459082 O\n0.323279 0.288016 0.038263 O\n0.173091 0.481320 0.248645 O\n0.252968 0.783992 0.040919 O\n0.826910 0.518679 0.751356 O\n0.747032 0.216007 0.959082 O\n0.826910 0.981320 0.251356 O\n0.676721 0.711983 0.961738 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"U",
"O"
],
"chemical_system": "Mg-O-Sr-U",
"density": 6.333995448828878,
"density_atomic": 0.07148863320230224,
"volume": 279.76475565567137,
"volume_molar": 8.423913691227295,
"formula_full": "Sr4 Mg2 U2 O12",
"formula_reduced": "Sr2MgUO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.8768608670000004,
"spacegroup": 14
}
]
}