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{
"id": "jvasp-54694",
"created_at": "2022-09-04T14:37:54.271655Z",
"updated_at": "2022-09-04T14:37:54.271664Z",
"structure_string": "Nd2 H6 O6\n1.0\n0.000000 6.449031 0.024129\n3.736528 0.000000 0.000000\n0.000000 -3.203189 -5.596478\nNd H O\n2 6 6\ndirect\n0.665587 0.000000 0.328110 Nd\n0.332189 0.500000 0.661403 Nd\n0.133676 0.000000 0.857114 H\n0.136631 0.000000 0.267074 H\n0.726387 0.000000 0.859958 H\n0.864106 0.500000 0.132410 H\n0.861145 0.500000 0.722426 H\n0.271395 0.500000 0.129553 H\n0.080808 0.000000 0.686353 O\n0.307337 0.000000 0.385081 O\n0.608489 0.000000 0.912802 O\n0.916975 0.500000 0.303172 O\n0.690437 0.500000 0.604430 O\n0.389291 0.500000 0.076707 O\n",
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{
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"structure_string": "Li2 Si2 Bi2 O8\n1.0\n5.067155 -0.004352 0.009945\n-2.537347 4.394814 -0.019889\n0.001979 -0.003428 8.171641\nLi Si Bi O\n2 2 2 8\ndirect\n0.406513 0.691483 0.046688 Li\n0.593486 0.284970 0.546688 Li\n0.290450 0.646465 0.452055 Si\n0.709548 0.356014 0.952055 Si\n0.069669 0.977923 0.214270 Bi\n-0.069671 0.908253 0.714270 Bi\n-0.037900 0.634667 0.486128 O\n0.394189 0.816116 0.271326 O\n0.535963 0.883104 0.588619 O\n0.254120 0.306891 0.452396 O\n0.464035 0.347140 0.088619 O\n0.605809 0.421925 0.771326 O\n0.745879 0.052772 -0.047604 O\n0.037899 0.672567 -0.013872 O\n",
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"volume": 181.88535734883223,
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{
"id": "jvasp-23835",
"created_at": "2022-09-04T14:37:36.620385Z",
"updated_at": "2022-09-04T14:37:36.620412Z",
"structure_string": "Co4 Ni2 S8\n1.0\n5.733981 0.000000 3.310516\n1.911327 5.406049 3.310516\n0.000000 0.000000 6.621031\nCo Ni S\n4 2 8\ndirect\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.875000 0.875000 0.875001 Ni\n0.125000 0.125000 0.125000 Ni\n0.740877 0.740877 0.740878 S\n0.259123 0.259123 0.722630 S\n0.259123 0.722630 0.259123 S\n0.722630 0.259123 0.259124 S\n0.740877 0.277370 0.740877 S\n0.277371 0.740877 0.740877 S\n0.259123 0.259123 0.259123 S\n0.740877 0.740877 0.277371 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.932424020512403,
"density_atomic": 0.06821284872893935,
"volume": 205.23992562797764,
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"formula_full": "Co4 Ni2 S8",
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{
"id": "jvasp-48089",
"created_at": "2022-09-04T14:37:55.127265Z",
"updated_at": "2022-09-04T14:37:55.127287Z",
"structure_string": "Li2 V1 Ga3 O8\n1.0\n5.153675 0.028482 0.000862\n0.049488 5.471632 -0.009107\n0.055452 0.032598 6.513163\nLi V Ga O\n2 1 3 8\ndirect\n0.497145 0.099174 0.624033 Li\n0.002123 0.430433 0.127285 Li\n0.501124 0.084675 0.123523 V\n0.991951 0.415357 0.627088 Ga\n0.478401 0.577963 0.390971 Ga\n0.017170 0.908534 0.858237 Ga\n0.168798 0.082103 0.087690 O\n0.127525 0.098133 0.647655 O\n0.610490 0.377781 0.164421 O\n0.633068 0.419172 0.603341 O\n0.127883 0.543659 0.383901 O\n0.071549 0.583268 0.869404 O\n0.575141 0.905541 0.340244 O\n0.650682 0.974321 0.902113 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.07622912241013888,
"volume": 183.65684343937727,
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"formula_full": "Li2 V1 Ga3 O8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-20301",
"created_at": "2022-09-04T14:37:44.090550Z",
"updated_at": "2022-09-04T14:37:44.090568Z",
"structure_string": "U6 Sb8\n1.0\n7.451271 0.000000 -2.634422\n-3.725635 6.452990 -2.634422\n-0.000000 -0.000000 7.903265\nU Sb\n6 8\ndirect\n0.749999 0.875000 0.125000 U\n0.625000 0.375000 0.250000 U\n0.875000 0.125000 0.750001 U\n0.125000 0.750000 0.875001 U\n0.375000 0.250000 0.625000 U\n0.250000 0.625000 0.375000 U\n0.658095 0.658095 0.658096 Sb\n0.341904 0.500000 0.000000 Sb\n0.500000 0.000000 0.341905 Sb\n-0.000000 0.341905 0.500000 Sb\n0.500000 0.000000 0.841905 Sb\n-0.000000 0.841905 0.500000 Sb\n0.158095 0.158095 0.158095 Sb\n0.841904 0.500000 0.000000 Sb\n",
"nsites": 14,
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"elements": [
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],
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"density": 10.497116807100207,
"density_atomic": 0.03684089230605625,
"volume": 380.0125111980132,
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"formula_full": "U6 Sb8",
"formula_reduced": "U3Sb4",
"formula_anonymous": "A3B4",
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"spacegroup": 220
},
{
"id": "jvasp-57723",
"created_at": "2022-09-04T14:37:54.201554Z",
"updated_at": "2022-09-04T14:37:54.201582Z",
"structure_string": "Ca2 Ti4 O8\n1.0\n3.067881 0.000000 0.000000\n-1.533941 4.897937 0.000000\n0.000000 0.000000 10.117342\nCa Ti O\n2 4 8\ndirect\n0.379699 0.759399 0.750000 Ca\n0.620301 0.240602 0.250000 Ca\n0.875616 0.751233 0.064999 Ti\n0.124384 0.248768 0.935001 Ti\n0.875616 0.751233 0.435001 Ti\n0.124384 0.248768 0.564999 Ti\n0.232513 0.465027 0.392850 O\n0.767487 0.534974 0.607149 O\n0.767487 0.534974 0.892850 O\n0.232513 0.465027 0.107150 O\n0.939089 0.878180 0.250000 O\n0.060911 0.121821 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.36493024995716,
"density_atomic": 0.09208945449735935,
"volume": 152.02609328521376,
"volume_molar": 6.539446663974629,
"formula_full": "Ca2 Ti4 O8",
"formula_reduced": "CaTi2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.2875030123809523,
"spacegroup": 63
},
{
"id": "jvasp-11811",
"created_at": "2022-09-04T14:37:37.875556Z",
"updated_at": "2022-09-04T14:37:37.875585Z",
"structure_string": "Ba4 Mn4 Sb4 O2\n1.0\n2.363380 -4.093494 -0.000000\n2.363380 4.093494 0.000000\n0.000000 -0.000000 19.923642\nBa Mn Sb O\n4 4 4 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.149354 Mn\n0.666667 0.333333 0.350646 Mn\n0.333333 0.666667 0.850646 Mn\n0.333333 0.666667 0.649354 Mn\n0.666667 0.333333 0.614038 Sb\n0.666667 0.333333 0.885962 Sb\n0.333333 0.666667 0.385962 Sb\n0.333333 0.666667 0.114038 Sb\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"Sb",
"O"
],
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"density": 5.548452782021036,
"density_atomic": 0.03631630011160152,
"volume": 385.50182581863817,
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"formula_full": "Ba4 Mn4 Sb4 O2",
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},
{
"id": "jvasp-86542",
"created_at": "2022-09-04T14:36:11.533041Z",
"updated_at": "2022-09-04T14:36:11.533058Z",
"structure_string": "Bi4 Pd2 O8\n1.0\n5.011678 -0.000019 2.428398\n2.505837 6.402596 1.214152\n-0.286086 -0.000051 6.976015\nBi Pd O\n4 2 8\ndirect\n0.653572 0.500000 0.160106 Bi\n0.813676 0.839893 0.500001 Bi\n0.153571 0.160107 0.500000 Bi\n0.313676 0.500002 0.839892 Bi\n0.671671 -0.000001 -0.000002 Pd\n0.171671 -0.000002 -0.000001 Pd\n0.553025 0.907278 0.302163 O\n0.960304 0.092724 0.302163 O\n0.053024 0.302164 0.907277 O\n0.762465 0.092724 0.697836 O\n0.355188 0.907277 0.697838 O\n0.855188 0.697839 0.907276 O\n0.460304 0.302163 0.092724 O\n0.262465 0.697837 0.092724 O\n",
"nsites": 14,
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"volume": 228.29304047304583,
"volume_molar": 9.820091601836138,
"formula_full": "Bi4 Pd2 O8",
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},
{
"id": "jvasp-43556",
"created_at": "2022-09-04T14:36:17.850244Z",
"updated_at": "2022-09-04T14:36:17.850270Z",
"structure_string": "Li5 Fe1 F8\n1.0\n4.102177 2.843740 0.000000\n-4.102177 2.843740 0.000000\n0.000000 0.000000 5.803552\nLi Fe F\n5 1 8\ndirect\n-0.000000 0.500000 0.230482 Li\n-0.000000 0.500000 0.769517 Li\n0.500000 0.500000 0.000000 Li\n0.500000 -0.000000 0.230482 Li\n0.500000 -0.000000 0.769517 Li\n0.500000 0.500000 0.500000 Fe\n0.264842 0.735158 0.000000 F\n0.269946 0.730055 0.500000 F\n0.273951 0.273951 0.266375 F\n0.726049 0.726049 0.266375 F\n0.273951 0.273951 0.733625 F\n0.726049 0.726049 0.733625 F\n0.730055 0.269946 0.500000 F\n0.735158 0.264842 0.000000 F\n",
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"volume": 135.40295982330335,
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{
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"created_at": "2022-09-04T14:36:34.600699Z",
"updated_at": "2022-09-04T14:36:34.600715Z",
"structure_string": "Ba2 Y2 Br10\n1.0\n5.929508 3.917606 0.012137\n-5.929508 3.917606 -0.012137\n-4.314904 0.000000 10.433805\nBa Y Br\n2 2 10\ndirect\n0.485079 0.485078 0.750000 Ba\n0.514922 0.514922 0.250000 Ba\n0.000000 -0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.052227 0.620756 0.631126 Br\n0.791735 0.570904 0.024867 Br\n0.379244 0.947774 0.131125 Br\n0.056688 0.056687 0.750000 Br\n0.570904 0.791735 0.475134 Br\n0.429098 0.208266 0.524867 Br\n0.943314 0.943313 0.250000 Br\n0.620757 0.052226 0.868875 Br\n0.208266 0.429097 -0.024867 Br\n0.947775 0.379244 0.368875 Br\n",
"nsites": 14,
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},
{
"id": "jvasp-47552",
"created_at": "2022-09-04T14:36:35.036654Z",
"updated_at": "2022-09-04T14:36:35.036669Z",
"structure_string": "Li2 V2 Si2 O8\n1.0\n-0.000000 3.897442 3.897442\n4.197291 -0.091294 3.988737\n4.197291 3.988737 -0.091294\nLi V Si O\n2 2 2 8\ndirect\n0.006042 0.993960 0.993960 Li\n0.243960 0.256040 0.256040 Li\n0.625001 0.625000 0.125000 V\n0.625001 0.125000 0.625000 V\n0.625001 0.625000 0.625000 Si\n0.125001 0.625000 0.625000 Si\n0.831157 0.411425 0.411425 O\n0.345993 0.411425 0.411425 O\n0.380316 0.830594 0.408776 O\n0.869686 0.841224 0.419406 O\n0.869686 0.419406 0.841224 O\n0.380316 0.408776 0.830594 O\n0.418845 0.838574 0.838574 O\n0.904009 0.838574 0.838574 O\n",
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"volume": 133.48799179300576,
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"formula_full": "Li2 V2 Si2 O8",
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},
{
"id": "jvasp-57001",
"created_at": "2022-09-04T14:36:30.947668Z",
"updated_at": "2022-09-04T14:36:30.947695Z",
"structure_string": "Nd6 Se8\n1.0\n7.296139 0.000000 -2.579575\n-3.648070 6.318642 -2.579575\n0.000000 0.000000 7.738724\nNd Se\n6 8\ndirect\n0.125000 0.750000 0.874999 Nd\n0.625000 0.375000 0.249999 Nd\n0.375000 0.250000 0.624999 Nd\n0.750000 0.875000 0.124999 Nd\n0.250000 0.625000 0.374999 Nd\n0.875000 0.125000 0.749999 Nd\n0.649008 0.649008 0.649007 Se\n-0.000000 0.850992 0.499999 Se\n0.850992 0.500000 -0.000001 Se\n-0.000000 0.350992 0.499999 Se\n0.500000 -0.000000 0.850991 Se\n0.500000 -0.000000 0.350992 Se\n0.350992 0.500000 -0.000001 Se\n0.149008 0.149008 0.149007 Se\n",
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"formula_full": "Nd6 Se8",
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"spacegroup": 220
}
]
}