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{
"id": "jvasp-107324",
"created_at": "2022-09-04T14:36:59.035903Z",
"updated_at": "2022-09-04T14:36:59.035930Z",
"structure_string": "La1 Ce1 Mn2 O6\n1.0\n4.794421 -0.001627 2.635776\n1.558045 4.534200 2.635776\n-0.002281 -0.001627 5.471177\nLa Ce Mn O\n1 1 2 6\ndirect\n0.500001 0.499999 0.500001 La\n0.000000 0.000000 0.000000 Ce\n0.750153 0.750151 0.750153 Mn\n0.249849 0.249848 0.249849 Mn\n0.065996 0.934005 0.500001 O\n0.500000 0.065994 0.934006 O\n0.934006 0.499999 0.065996 O\n0.000001 0.422861 0.577139 O\n0.577138 -0.000001 0.422863 O\n0.422862 0.577138 0.000001 O\n",
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{
"id": "jvasp-101927",
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"structure_string": "Zn1 H20 C12 O4\n1.0\n3.902886 -0.069655 0.102818\n2.059086 4.228750 0.913827\n-0.661749 0.085229 17.312259\nZn H C O\n1 20 12 4\ndirect\n0.725506 0.084406 0.846454 Zn\n0.153416 0.628489 0.539317 H\n0.015549 0.006910 0.632318 H\n0.274896 0.789047 0.029135 H\n0.142885 0.507365 0.189940 H\n0.517107 0.615739 0.170751 H\n0.406372 0.355710 0.339962 H\n0.784453 0.451448 0.313810 H\n0.695282 0.188432 0.486466 H\n0.073698 0.279959 0.457723 H\n0.930256 0.645734 0.032807 H\n0.397430 0.088530 0.600550 H\n0.395593 0.113097 0.101181 H\n0.774088 0.215710 0.084896 H\n0.605724 0.960589 0.251585 H\n-0.013027 0.052993 0.226832 H\n0.869355 0.799648 0.396591 H\n0.248200 0.890453 0.368440 H\n0.457136 0.439413 0.681569 H\n0.836267 0.504407 0.644517 H\n0.532341 0.713805 0.508330 H\n0.321511 0.500241 0.947365 C\n0.235620 0.574783 0.028498 C\n0.474835 0.310122 0.097126 C\n0.440223 0.416445 0.176037 C\n0.694623 0.153547 0.243618 C\n0.696524 0.257867 0.322039 C\n0.292993 0.905458 0.609164 C\n-0.019168 0.089250 0.466412 C\n0.250826 0.816595 0.530112 C\n0.564618 0.619745 0.669201 C\n0.670738 0.675524 0.747593 C\n-0.039143 0.991182 0.387723 C\n0.221045 0.723788 0.887705 O\n0.852713 0.440347 0.802809 O\n0.586543 0.959195 0.753312 O\n0.505796 0.211116 0.943197 O\n",
"nsites": 37,
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"elements": [
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],
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"density_atomic": 0.12835894663795974,
"volume": 288.25415733863576,
"volume_molar": 4.691640838239058,
"formula_full": "Zn1 H20 C12 O4",
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"formula_anonymous": "AB4C12D20",
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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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"density_atomic": 0.038472048902217,
"volume": 259.92896883180396,
"volume_molar": 15.653288379067762,
"formula_full": "Rb2 Na1 V1 Cl6",
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{
"id": "jvasp-5302",
"created_at": "2022-09-04T14:36:59.899238Z",
"updated_at": "2022-09-04T14:36:59.899260Z",
"structure_string": "Sm2 Fe2 As2 O2\n1.0\n3.950884 0.000000 0.000000\n0.000000 3.950884 0.000000\n0.000000 0.000000 8.286849\nSm Fe As O\n2 2 2 2\ndirect\n0.500000 0.000000 0.858167 Sm\n0.000000 0.500000 0.141833 Sm\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.649177 As\n0.500000 0.000000 0.350823 As\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.06184605525537372,
"volume": 129.35344003698427,
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"formula_full": "Sm2 Fe2 As2 O2",
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{
"id": "jvasp-101116",
"created_at": "2022-09-04T14:36:59.891655Z",
"updated_at": "2022-09-04T14:36:59.891680Z",
"structure_string": "Sr2 Ta1 Mn1 O6\n1.0\n4.874027 -0.000000 2.814021\n1.624676 4.595277 2.814021\n-0.000000 -0.000000 5.628041\nSr Ta Mn O\n2 1 1 6\ndirect\n0.750001 0.750001 0.749999 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ta\n0.500001 0.500000 0.499999 Mn\n0.750218 0.750218 0.249782 O\n0.249783 0.750218 0.249782 O\n0.750218 0.249783 0.249782 O\n0.249783 0.249783 0.750217 O\n0.750218 0.249783 0.750216 O\n0.249783 0.750218 0.750216 O\n",
"nsites": 10,
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],
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"density_atomic": 0.07933103516334966,
"volume": 126.0540717691268,
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"formula_full": "Sr2 Ta1 Mn1 O6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-101971",
"created_at": "2022-09-04T14:36:59.017320Z",
"updated_at": "2022-09-04T14:36:59.017335Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n5.878644 0.000490 3.238969\n2.678568 6.062462 2.092291\n0.003532 -0.160203 6.948355\nSn H C Cl\n2 8 4 4\ndirect\n0.226090 0.749900 0.249938 Sn\n0.773892 0.249879 0.749924 Sn\n0.718534 0.649656 0.552031 H\n0.920215 0.850157 0.948014 H\n0.079781 0.149611 0.051828 H\n0.281461 0.350113 0.447813 H\n0.079251 0.552254 0.649787 H\n0.718467 0.052452 0.149832 H\n0.281527 0.947307 0.850021 H\n0.920745 0.447507 0.350067 H\n0.887934 0.496788 0.502939 C\n0.112058 0.502981 0.496910 C\n0.887800 0.003032 -0.003038 C\n0.112196 -0.003264 0.002886 C\n0.697385 0.057109 0.557209 Cl\n0.311882 0.442658 0.942636 Cl\n0.688104 0.557109 0.057214 Cl\n0.302616 0.942660 0.442640 Cl\n",
"nsites": 18,
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"elements": [
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"chemical_system": "C-Cl-H-Sn",
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"density_atomic": 0.07254117971084209,
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"volume_molar": 8.301685723895009,
"formula_full": "Sn2 H8 C4 Cl4",
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"formula_anonymous": "AB2C2D4",
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{
"id": "jvasp-101633",
"created_at": "2022-09-04T14:36:46.264284Z",
"updated_at": "2022-09-04T14:36:46.264294Z",
"structure_string": "Sr2 In1 Re1 O6\n1.0\n5.005759 -0.000000 2.890076\n1.668586 4.719475 2.890076\n-0.000000 -0.000000 5.780153\nSr In Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750001 0.750000 Sr\n0.500000 0.500001 0.500000 In\n0.000000 0.000000 0.000000 Re\n0.759133 0.240868 0.240868 O\n0.240868 0.759133 0.759132 O\n0.240868 0.759133 0.240868 O\n0.759133 0.240868 0.759132 O\n0.240868 0.240868 0.759132 O\n0.759133 0.759133 0.240868 O\n",
"nsites": 10,
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"volume_molar": 8.223446350344144,
"formula_full": "Sr2 In1 Re1 O6",
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"spacegroup": 225
},
{
"id": "jvasp-43891",
"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",
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"density_atomic": 0.11365066765307767,
"volume": 105.58670923632747,
"volume_molar": 5.298816878386302,
"formula_full": "Li4 V2 O4 F2",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 12
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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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"formula_full": "Ga2 Ag2 Te1 Se3",
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{
"id": "jvasp-44700",
"created_at": "2022-09-04T14:37:04.720037Z",
"updated_at": "2022-09-04T14:37:04.720057Z",
"structure_string": "Li2 Mn3 Sn1 O8\n1.0\n5.976678 0.079972 0.056549\n3.057597 5.135968 0.056549\n3.057597 1.765304 4.823388\nLi Mn Sn O\n2 3 1 8\ndirect\n0.118093 0.118093 0.118093 Li\n0.498757 0.498756 0.498757 Li\n0.016130 0.495665 0.495665 Mn\n0.495666 0.016129 0.495665 Mn\n0.495666 0.495665 0.016130 Mn\n0.878372 0.878370 0.878372 Sn\n0.261612 0.261611 0.261612 O\n0.251420 0.251418 0.711476 O\n0.251420 0.711475 0.251419 O\n0.711476 0.251418 0.251419 O\n0.297727 0.743474 0.743475 O\n0.743476 0.297725 0.743475 O\n0.743476 0.743474 0.297726 O\n0.736722 0.736720 0.736722 O\n",
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"formula_full": "Li2 Mn3 Sn1 O8",
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{
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"created_at": "2022-09-04T14:36:48.693055Z",
"updated_at": "2022-09-04T14:36:48.693075Z",
"structure_string": "K2 Al1 In1 I6\n1.0\n7.312754 -0.000000 4.222020\n2.437585 6.894531 4.222020\n-0.000000 -0.000000 8.444041\nK Al In I\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.499999 0.500000 0.500000 In\n0.767428 0.232571 0.232572 I\n0.232571 0.232571 0.767429 I\n0.232571 0.767429 0.767429 I\n0.232571 0.767429 0.232572 I\n0.767428 0.232571 0.767429 I\n0.767428 0.767429 0.232572 I\n",
"nsites": 10,
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],
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"volume_molar": 25.638164425232038,
"formula_full": "K2 Al1 In1 I6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-21300",
"created_at": "2022-09-04T14:36:47.372009Z",
"updated_at": "2022-09-04T14:36:47.372036Z",
"structure_string": "Mg2 Si4 Sn2 O12\n1.0\n5.348505 0.140080 1.253231\n1.467332 7.065121 0.703999\n0.118031 0.027594 7.249132\nMg Si Sn O\n2 4 2 12\ndirect\n0.750001 0.296252 0.703747 Mg\n0.250001 0.703748 0.296253 Mg\n0.217886 0.173398 0.364228 Si\n0.282113 0.635771 0.826601 Si\n0.717886 0.364228 0.173398 Si\n0.782115 0.826601 0.635771 Si\n0.249999 0.148891 0.851109 Sn\n0.749999 0.851110 0.148890 Sn\n0.672670 0.052085 0.669652 O\n0.827331 0.330346 0.947914 O\n0.619617 0.588083 0.227296 O\n0.880383 0.772705 0.411917 O\n0.380382 0.411915 0.772704 O\n0.048188 0.739931 0.717249 O\n0.951812 0.260068 0.282750 O\n0.548189 0.717249 0.739932 O\n0.327330 0.947914 0.330347 O\n0.451812 0.282752 0.260067 O\n0.119618 0.227294 0.588083 O\n0.172670 0.669654 0.052086 O\n",
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"volume": 271.35239746873975,
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"formula_full": "Mg2 Si4 Sn2 O12",
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}
]
}