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{
"id": "jvasp-101914",
"created_at": "2022-09-04T14:36:47.430153Z",
"updated_at": "2022-09-04T14:36:47.430171Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.457697 -0.016288 -0.430454\n-2.184252 4.351939 -0.360312\n-0.026727 0.590933 9.607275\nZn H C O\n1 10 7 4\ndirect\n0.902239 0.355219 0.820640 Zn\n0.968588 0.196297 0.478286 H\n0.386911 0.627440 0.191512 H\n0.089846 0.671172 0.285015 H\n0.471445 0.224628 0.341933 H\n0.761035 0.200373 0.236044 H\n0.122170 0.093326 0.109213 H\n0.891153 0.697886 0.051239 H\n0.431854 0.999980 0.586388 H\n0.310456 0.625517 0.507633 H\n0.844635 0.830438 0.395307 H\n0.732778 0.780317 0.664311 C\n0.525231 0.842626 0.547280 C\n0.748539 0.988873 0.431399 C\n0.573545 0.070050 0.305746 C\n0.292733 0.792997 0.220662 C\n0.142589 0.880550 0.086959 C\n0.366913 0.928739 0.973041 C\n0.602345 0.197977 0.968080 O\n0.948454 0.999194 0.748007 O\n0.699339 0.507161 0.668097 O\n0.331575 0.701883 0.893398 O\n",
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{
"id": "jvasp-105362",
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"updated_at": "2022-09-04T14:36:47.437346Z",
"structure_string": "Tl1 In2 Ga1 Se4\n1.0\n6.427583 -0.037422 -1.694442\n-2.571182 5.170259 -3.292993\n-0.022323 0.037422 6.647139\nTl In Ga Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 -0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 Ga\n0.501322 0.101429 0.938686 Se\n0.498678 0.437364 0.600108 Se\n0.162743 0.562636 0.061315 Se\n0.837257 0.898571 0.399894 Se\n",
"nsites": 8,
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"density_atomic": 0.036196355665264635,
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"volume_molar": 16.63742288226842,
"formula_full": "Tl1 In2 Ga1 Se4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 23
},
{
"id": "jvasp-106907",
"created_at": "2022-09-04T14:36:47.482256Z",
"updated_at": "2022-09-04T14:36:47.482265Z",
"structure_string": "K2 Al1 In1 Cl6\n1.0\n6.450442 -0.000000 3.724164\n2.150147 6.081535 3.724164\n-0.000000 -0.000000 7.448329\nK Al In Cl\n2 1 1 6\ndirect\n0.750000 0.749999 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.778346 0.221654 0.221654 Cl\n0.221655 0.221654 0.778346 Cl\n0.221655 0.778345 0.778345 Cl\n0.221655 0.778345 0.221654 Cl\n0.778346 0.221654 0.778345 Cl\n0.778346 0.778345 0.221654 Cl\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Al-Cl-In-K",
"density": 2.45917053407989,
"density_atomic": 0.03422460648525551,
"volume": 292.187435502236,
"volume_molar": 17.595938648978866,
"formula_full": "K2 Al1 In1 Cl6",
"formula_reduced": "K2AlInCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-47638",
"created_at": "2022-09-04T14:36:55.509593Z",
"updated_at": "2022-09-04T14:36:55.509616Z",
"structure_string": "Li3 Cr1 Co2 O6\n1.0\n2.821266 0.004722 -0.002137\n-0.009592 5.765965 0.026837\n-1.403437 -1.514530 6.077420\nLi Cr Co O\n3 1 2 6\ndirect\n0.001622 0.495364 0.007761 Li\n0.331454 0.165199 0.667307 Li\n0.661312 0.835049 0.326854 Li\n0.331472 0.665190 0.667291 Cr\n0.998132 0.000154 0.000621 Co\n0.664790 0.330229 0.333961 Co\n0.492532 0.764608 0.989421 O\n0.826438 0.420759 0.657222 O\n0.156238 0.097688 0.316841 O\n0.836503 0.909628 0.677357 O\n0.170392 0.565776 0.345161 O\n0.506678 0.232693 0.017738 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.810455657328568,
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"volume": 98.9607870735661,
"volume_molar": 4.96629824564503,
"formula_full": "Li3 Cr1 Co2 O6",
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"formula_anonymous": "AB2C3D6",
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{
"id": "jvasp-104010",
"created_at": "2022-09-04T14:36:55.634023Z",
"updated_at": "2022-09-04T14:36:55.634053Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.639074 -0.126526 0.019742\n0.765175 6.263458 1.044732\n-0.352551 0.086430 13.710184\nSn H C F\n2 24 12 4\ndirect\n0.260777 0.258116 0.470932 Sn\n0.778902 0.332947 0.976214 Sn\n0.627616 0.372666 0.160161 H\n0.534086 0.613586 0.075866 H\n0.068814 0.680105 0.072760 H\n0.142198 0.459487 0.169428 H\n0.957860 0.169595 0.690500 H\n0.424116 0.333896 0.643024 H\n0.584319 0.079504 0.627605 H\n0.315999 0.749158 0.678535 H\n-0.004561 0.853337 0.609698 H\n0.044310 0.737608 0.837398 H\n0.723750 0.841757 0.768554 H\n0.249362 0.063352 0.773315 H\n0.820502 0.641991 0.279634 H\n0.711709 0.848656 0.178696 H\n0.970969 0.911067 0.374278 H\n0.897659 0.131720 0.277625 H\n0.505715 0.977602 0.371228 H\n0.081921 0.421312 0.756632 H\n0.412183 0.218588 0.286980 H\n0.790429 0.527508 0.673805 H\n0.615732 0.256991 0.804139 H\n0.455422 0.511402 0.819487 H\n0.328195 0.742573 0.268357 H\n0.219411 0.949248 0.167422 H\n0.109663 0.848051 0.681860 C\n0.974814 0.586184 0.136621 C\n0.377865 0.178218 0.626181 C\n0.165878 0.071630 0.696331 C\n0.710514 0.489418 0.102338 C\n0.930093 0.742869 0.765237 C\n0.873897 0.519272 0.750788 C\n0.065027 0.005015 0.310438 C\n0.145727 0.856625 0.236103 C\n0.661908 0.412712 0.820948 C\n0.329273 0.101770 0.344771 C\n0.894176 0.734602 0.210948 C\n0.229720 0.324510 0.974751 F\n0.253515 0.571880 0.444656 F\n0.809973 0.266598 0.472445 F\n0.786138 0.019187 0.002429 F\n",
"nsites": 42,
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],
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"density": 2.0029845394374206,
"density_atomic": 0.105165133502906,
"volume": 399.37190778956625,
"volume_molar": 5.72636629594883,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
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},
{
"id": "jvasp-106666",
"created_at": "2022-09-04T14:36:48.642691Z",
"updated_at": "2022-09-04T14:36:48.642711Z",
"structure_string": "Rb2 Na1 V1 Cl6\n1.0\n6.203744 -0.000000 3.581733\n2.067915 5.848946 3.581733\n-0.000000 -0.000000 7.163466\nRb Na V Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.750001 0.750000 Rb\n0.499999 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 V\n0.764707 0.235293 0.235293 Cl\n0.235292 0.764708 0.764707 Cl\n0.235292 0.764708 0.235293 Cl\n0.764707 0.235293 0.764707 Cl\n0.235292 0.235293 0.764708 Cl\n0.764706 0.764708 0.235293 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.038472048902217,
"volume": 259.92896883180396,
"volume_molar": 15.653288379067762,
"formula_full": "Rb2 Na1 V1 Cl6",
"formula_reduced": "Rb2NaVCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-52876",
"created_at": "2022-09-04T14:36:47.554239Z",
"updated_at": "2022-09-04T14:36:47.554266Z",
"structure_string": "Na2 H6 Se4 O12\n1.0\n0.000000 4.511503 0.034681\n5.980315 0.000000 0.000000\n0.000000 -3.868929 -10.373610\nNa H Se O\n2 6 4 12\ndirect\n-0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n-0.000000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.790065 0.554348 0.686561 H\n0.790065 0.945653 0.186561 H\n0.209934 0.445653 0.313439 H\n0.209934 0.054347 0.813439 H\n0.311085 0.887571 0.343074 Se\n0.311085 0.612430 0.843074 Se\n0.688914 0.112430 0.656927 Se\n0.688914 0.387571 0.156926 Se\n0.964123 0.826714 0.199080 O\n0.849941 0.361425 0.035135 O\n0.849941 0.138576 0.535135 O\n0.150058 0.638576 0.964865 O\n0.150058 0.861425 0.464865 O\n0.525290 0.131120 0.145891 O\n0.525289 0.368880 0.645892 O\n0.474710 0.868881 0.854109 O\n0.474710 0.631120 0.354109 O\n0.035877 0.173286 0.800920 O\n0.035877 0.326714 0.300920 O\n0.964122 0.673287 0.699080 O\n",
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],
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"volume": 279.0797378831098,
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"formula_full": "Na2 H6 Se4 O12",
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{
"id": "jvasp-43151",
"created_at": "2022-09-04T14:36:47.556148Z",
"updated_at": "2022-09-04T14:36:47.556166Z",
"structure_string": "Li6 Si2 Ni2 O10\n1.0\n4.964600 0.022366 -0.006667\n1.528357 5.300212 0.000742\n1.734559 0.987828 6.104321\nLi Si Ni O\n6 2 2 10\ndirect\n0.486925 0.252855 0.004562 Li\n0.301921 0.448544 0.404114 Li\n0.294758 0.950561 0.405343 Li\n0.705243 0.049440 0.594656 Li\n0.698080 0.551457 0.595885 Li\n0.513076 0.747146 0.995437 Li\n0.901854 0.845313 0.219773 Si\n0.098147 0.154688 0.780226 Si\n0.099815 0.651577 0.793485 Ni\n0.900186 0.348424 0.206514 Ni\n0.358146 0.340251 0.719162 O\n0.639382 0.129633 0.279962 O\n0.641855 0.659749 0.280837 O\n0.157024 0.052823 0.093264 O\n0.996263 0.761115 0.467894 O\n0.161423 0.568492 0.112344 O\n0.838578 0.431509 0.887655 O\n0.003738 0.238886 0.532105 O\n0.842977 0.947178 0.906735 O\n0.360619 0.870368 0.720037 O\n",
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"formula_full": "Li6 Si2 Ni2 O10",
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"spacegroup": 2
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{
"id": "jvasp-101232",
"created_at": "2022-09-04T14:36:40.996260Z",
"updated_at": "2022-09-04T14:36:40.996281Z",
"structure_string": "Ba1 Ga2 Si1 Se6\n1.0\n6.295310 0.016008 -1.476750\n-1.207717 6.380232 -1.076440\n-0.063072 0.047662 6.703247\nBa Ga Si Se\n1 2 1 6\ndirect\n0.994087 0.979870 0.964795 Ba\n0.529897 0.376300 0.798071 Ga\n0.794504 0.516848 0.388631 Ga\n0.375865 0.808146 0.529281 Si\n0.696980 0.864996 0.438729 Se\n0.432683 0.725784 0.857537 Se\n0.883104 0.432290 0.734533 Se\n0.121886 0.580135 0.258881 Se\n0.235210 0.113075 0.546445 Se\n0.568095 0.234964 0.115409 Se\n",
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{
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"created_at": "2022-09-04T14:36:48.656159Z",
"updated_at": "2022-09-04T14:36:48.656191Z",
"structure_string": "Li4 V2 O4 F2\n1.0\n2.876808 -0.000215 -0.000047\n-1.438061 4.898386 -0.012369\n-1.438423 -1.348468 7.496421\nLi V O F\n4 2 4 2\ndirect\n0.166669 0.500003 0.833337 Li\n0.492365 0.478218 0.506507 Li\n0.840967 0.521783 0.160158 Li\n0.666665 -0.000000 0.333332 Li\n0.343183 0.014261 0.672105 V\n0.990154 0.985739 -0.005439 V\n0.755811 0.762015 0.749603 O\n0.577527 0.237985 0.917063 O\n0.903623 0.226759 0.580478 O\n0.429711 0.773237 0.086187 O\n0.082820 0.745916 0.419717 F\n0.250515 0.254077 0.246949 F\n",
"nsites": 12,
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"formula_full": "Li4 V2 O4 F2",
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{
"id": "jvasp-105503",
"created_at": "2022-09-04T14:36:48.661201Z",
"updated_at": "2022-09-04T14:36:48.661221Z",
"structure_string": "Ga2 Ag2 Te1 Se3\n1.0\n6.468860 0.000764 2.990757\n3.611740 5.366701 2.990757\n-0.014681 -0.007817 6.196890\nGa Ag Te Se\n2 2 1 3\ndirect\n0.742942 0.512431 0.613449 Ga\n0.487568 0.257058 0.386552 Ga\n0.271157 0.994674 0.127215 Ag\n0.005326 0.728843 0.872786 Ag\n0.857393 0.142607 0.000001 Te\n0.394702 0.605298 0.500001 Se\n0.120029 0.379112 0.281731 Se\n0.620888 0.879971 0.718271 Se\n",
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],
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"volume": 215.41924415400948,
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"formula_full": "Ga2 Ag2 Te1 Se3",
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"formula_anonymous": "AB2C2D3",
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},
{
"id": "jvasp-50726",
"created_at": "2022-09-04T14:36:41.585727Z",
"updated_at": "2022-09-04T14:36:41.585746Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n2.797981 4.093515 -0.000000\n-2.797981 4.093515 -0.000000\n0.000000 -0.000000 6.140012\nLi Cu P O\n2 2 2 8\ndirect\n0.500001 0.500001 0.000000 Li\n0.500001 0.500001 0.500000 Li\n0.198356 0.198356 0.250000 Cu\n0.801645 0.801645 0.750000 Cu\n0.139776 0.139776 0.750000 P\n0.860225 0.860225 0.250000 P\n0.197036 0.749379 0.250000 O\n0.250622 0.802965 0.750000 O\n0.253990 0.253990 0.549084 O\n0.253990 0.253990 0.950916 O\n0.746011 0.746011 0.049084 O\n0.746011 0.746011 0.450916 O\n0.749379 0.197036 0.250000 O\n0.802965 0.250622 0.750000 O\n",
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"formula_full": "Li2 Cu2 P2 O8",
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}
]
}