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{
"id": "mp-23041",
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"structure_string": "Sb4 S4 I4\n1.0\n4.110742 0.000000 0.000000\n0.000000 9.019783 0.000000\n0.000000 0.000000 10.786730\nSb S I\n4 4 4\ndirect\n0.750000 0.601919 0.375379 Sb\n0.750000 0.101919 0.124621 Sb\n0.250000 0.398081 0.624621 Sb\n0.250000 0.898081 0.875379 Sb\n0.750000 0.846596 0.035641 S\n0.250000 0.153404 0.964359 S\n0.250000 0.653404 0.535641 S\n0.750000 0.346596 0.464359 S\n0.750000 0.024479 0.683946 I\n0.250000 0.975521 0.316054 I\n0.750000 0.524479 0.816054 I\n0.250000 0.475521 0.183946 I\n",
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{
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"structure_string": "Fe2 Te4 Cl1 O12\n1.0\n5.303197 0.000000 0.000000\n1.811753 6.346867 0.000000\n1.911757 2.095835 8.548195\nFe Te Cl O\n2 4 1 12\ndirect\n0.725056 0.630430 0.440209 Fe\n0.274944 0.369570 0.559791 Fe\n0.316912 0.682310 0.165095 Te\n0.683088 0.317690 0.834905 Te\n0.818723 0.151021 0.290692 Te\n0.181277 0.848979 0.709308 Te\n0.000000 0.500000 0.000000 Cl\n0.084499 0.972937 0.152043 O\n0.915501 0.027063 0.847957 O\n0.119150 0.535101 0.353224 O\n0.880850 0.464899 0.646776 O\n0.543250 0.251058 0.171369 O\n0.456750 0.748942 0.828631 O\n0.579508 0.748511 0.243204 O\n0.420492 0.251489 0.756796 O\n0.223215 0.093422 0.546245 O\n0.776785 0.906578 0.453755 O\n0.652506 0.342861 0.436689 O\n0.347494 0.657139 0.563311 O\n",
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"formula_full": "Fe2 Te4 Cl1 O12",
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{
"id": "mp-642322",
"created_at": "2022-09-04T14:42:57.129044Z",
"structure_string": "Sr22 In14\n1.0\n0.000000 8.939811 8.939811\n8.939811 0.000000 8.939811\n8.939811 8.939811 0.000000\nSr In\n22 14\ndirect\n0.666537 0.333463 0.000000 Sr\n0.666537 0.000000 0.000000 Sr\n0.112424 0.629192 0.629192 Sr\n0.000000 0.666537 0.333463 Sr\n0.000000 0.333463 0.666537 Sr\n0.370808 0.370808 0.370808 Sr\n0.000000 0.666537 0.000000 Sr\n0.629192 0.629192 0.112424 Sr\n0.000000 0.000000 0.666537 Sr\n0.629192 0.112424 0.629192 Sr\n0.000000 0.000000 0.333463 Sr\n0.333463 0.000000 0.000000 Sr\n0.000000 0.333463 0.000000 Sr\n0.666537 0.000000 0.333463 Sr\n0.500000 0.500000 0.500000 Sr\n0.370808 0.887576 0.370808 Sr\n0.370808 0.370808 0.887576 Sr\n0.333463 0.666537 0.000000 Sr\n0.333463 0.000000 0.666537 Sr\n0.629192 0.629192 0.629192 Sr\n0.000000 0.000000 0.000000 Sr\n0.887576 0.370808 0.370808 Sr\n0.281877 0.281877 0.718123 In\n0.718123 0.718123 0.281877 In\n0.810704 0.567888 0.810704 In\n0.718123 0.281877 0.281877 In\n0.432112 0.189296 0.189296 In\n0.281877 0.718123 0.718123 In\n0.189296 0.189296 0.189296 In\n0.189296 0.432112 0.189296 In\n0.567888 0.810704 0.810704 In\n0.810704 0.810704 0.810704 In\n0.718123 0.281877 0.718123 In\n0.189296 0.189296 0.432112 In\n0.281877 0.718123 0.281877 In\n0.810704 0.810704 0.567888 In\n",
"nsites": 36,
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"elements": [
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"density": 4.108041389648681,
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"volume": 1428.9433365536613,
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"formula_full": "Sr22 In14",
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"energy": -88.14683937,
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{
"id": "mp-1199407",
"created_at": "2022-09-04T14:43:08.534997Z",
"structure_string": "Mg12 C6 Cl6 O36\n1.0\n7.079567 -11.465846 0.000000\n7.079567 11.465846 0.000000\n-11.490162 0.000000 7.040033\nMg C Cl O\n12 6 6 36\ndirect\n0.667641 0.246522 0.268545 Mg\n0.268545 0.667641 0.246522 Mg\n0.246522 0.268545 0.667641 Mg\n0.768545 0.746522 0.167641 Mg\n0.167641 0.768545 0.746522 Mg\n0.746522 0.167641 0.768545 Mg\n0.139612 0.885635 0.542159 Mg\n0.542159 0.139612 0.885635 Mg\n0.885635 0.542159 0.139612 Mg\n0.042159 0.385635 0.639612 Mg\n0.639612 0.042159 0.385635 Mg\n0.385635 0.639612 0.042159 Mg\n0.866486 0.479389 0.320924 C\n0.320924 0.866486 0.479389 C\n0.479389 0.320924 0.866486 C\n0.820924 0.979389 0.366486 C\n0.366486 0.820924 0.979389 C\n0.979389 0.366486 0.820924 C\n0.495055 0.340733 0.173112 Cl\n0.173112 0.495055 0.340733 Cl\n0.340733 0.173112 0.495055 Cl\n0.673112 0.840733 0.995055 Cl\n0.995055 0.673112 0.840733 Cl\n0.840733 0.995055 0.673112 Cl\n0.554268 0.308147 0.275514 O\n0.275514 0.554268 0.308147 O\n0.308147 0.275514 0.554268 O\n0.775514 0.808147 0.054268 O\n0.054268 0.775514 0.808147 O\n0.808147 0.054268 0.775514 O\n0.918135 0.533943 0.460428 O\n0.460428 0.918135 0.533943 O\n0.533943 0.460428 0.918135 O\n0.960428 0.033943 0.418135 O\n0.418135 0.960428 0.033943 O\n0.033943 0.418135 0.960428 O\n0.712308 0.295927 0.155715 O\n0.155715 0.712308 0.295927 O\n0.295927 0.155715 0.712308 O\n0.655715 0.795927 0.212308 O\n0.212308 0.655715 0.795927 O\n0.795927 0.212308 0.655715 O\n0.960245 0.597921 0.343834 O\n0.343834 0.960245 0.597921 O\n0.597921 0.343834 0.960245 O\n0.843834 0.097921 0.460245 O\n0.460245 0.843834 0.097921 O\n0.097921 0.460245 0.843834 O\n0.283603 0.955291 0.766612 O\n0.766612 0.283603 0.955291 O\n0.955291 0.766612 0.283603 O\n0.266612 0.455291 0.783603 O\n0.783603 0.266612 0.455291 O\n0.455291 0.783603 0.266612 O\n0.886463 0.757598 0.343830 O\n0.343830 0.886463 0.757598 O\n0.757598 0.343830 0.886463 O\n0.843830 0.257598 0.386463 O\n0.386463 0.843830 0.257598 O\n0.257598 0.386463 0.843830 O\n",
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"elements": [
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"C",
"Cl",
"O"
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"density": 1.674336015636686,
"density_atomic": 0.05249691216480954,
"volume": 1142.9243649918906,
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"formula_full": "Mg12 C6 Cl6 O36",
"formula_reduced": "Mg2CClO6",
"formula_anonymous": "ABC2D6",
"energy": -351.03873462,
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},
{
"id": "mp-1197767",
"created_at": "2022-09-04T14:43:08.557037Z",
"structure_string": "Lu2 Al2 B28\n1.0\n5.904368 0.000000 0.000000\n2.952184 -5.216761 4.097793\n2.952184 -5.216761 -4.097793\nLu Al B\n2 2 28\ndirect\n0.750000 0.596603 0.903397 Lu\n0.250000 0.403397 0.096603 Lu\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.167621 0.798441 0.866317 B\n0.832379 0.201559 0.133683 B\n0.667621 0.366317 0.298441 B\n0.332379 0.633683 0.701559 B\n0.644868 0.978790 0.731474 B\n0.355132 0.021210 0.268526 B\n0.144868 0.231474 0.478790 B\n0.855132 0.768526 0.521210 B\n0.590372 0.241799 0.577457 B\n0.409628 0.758201 0.422543 B\n0.090372 0.077457 0.741799 B\n0.909628 0.922543 0.258201 B\n0.899532 0.775659 0.101110 B\n0.776301 0.224341 0.898890 B\n0.399532 0.601110 0.275659 B\n0.276301 0.398890 0.724341 B\n0.100468 0.224341 0.898890 B\n0.223699 0.775659 0.101110 B\n0.600468 0.398890 0.724341 B\n0.723699 0.601110 0.275659 B\n0.332703 0.371885 0.467804 B\n0.172392 0.628115 0.532196 B\n0.832703 0.967804 0.871885 B\n0.672392 0.032196 0.128115 B\n0.667297 0.628115 0.532196 B\n0.827608 0.371885 0.467804 B\n0.167297 0.032196 0.128115 B\n0.327608 0.967804 0.871885 B\n",
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"elements": [
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"density": 4.648057382033219,
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"updated_at": "2021-11-28T01:35:57.701000Z",
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{
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"created_at": "2022-09-04T14:43:08.558846Z",
"structure_string": "In1 As1 F6\n1.0\n3.424399 -3.819338 0.000000\n3.424399 3.819338 0.000000\n-0.835427 0.000000 5.061216\nIn As F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 As\n0.224338 0.297192 0.582273 F\n0.297192 0.582273 0.224338 F\n0.417727 0.775662 0.702808 F\n0.702808 0.417727 0.775662 F\n0.775662 0.702808 0.417727 F\n0.582273 0.224338 0.297192 F\n",
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{
"id": "mp-1191061",
"created_at": "2022-09-04T14:43:08.579249Z",
"structure_string": "Th6 Br15\n1.0\n-5.771361 5.771361 5.771361\n5.771361 -5.771361 5.771361\n5.771361 5.771361 -5.771361\nTh Br\n6 15\ndirect\n0.764348 0.764348 0.000000 Th\n0.235652 0.000000 0.235652 Th\n0.000000 0.235652 0.235652 Th\n0.235652 0.235652 0.000000 Th\n0.764348 0.000000 0.764348 Th\n0.000000 0.764348 0.764348 Th\n0.746953 0.000000 0.253047 Br\n0.000000 0.746953 0.253047 Br\n0.253047 0.253047 0.506094 Br\n0.253047 0.506094 0.253047 Br\n0.000000 0.253047 0.746953 Br\n0.746953 0.253047 0.000000 Br\n0.253047 0.000000 0.746953 Br\n0.506094 0.253047 0.253047 Br\n0.253047 0.746953 0.000000 Br\n0.746953 0.493906 0.746953 Br\n0.493906 0.746953 0.746953 Br\n0.746953 0.746953 0.493906 Br\n0.500000 0.500000 0.000000 Br\n0.500000 0.000000 0.500000 Br\n0.000000 0.500000 0.500000 Br\n",
"nsites": 21,
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"volume": 768.94399990759,
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"formula_full": "Th6 Br15",
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{
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