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{
"id": "mp-1219746",
"created_at": "2022-09-04T14:48:07.323897Z",
"structure_string": "Sc12 Zn72\n1.0\n-6.881789 6.920485 7.008800\n6.881789 -6.920485 7.008800\n6.881789 6.920485 -7.008800\nSc Zn\n12 72\ndirect\n0.192030 0.893902 0.701871 Sc\n0.807970 0.106098 0.298129 Sc\n0.192030 0.490159 0.298129 Sc\n0.807970 0.509841 0.701871 Sc\n0.699299 0.189417 0.888716 Sc\n0.300701 0.810583 0.111284 Sc\n0.300701 0.189417 0.490118 Sc\n0.699299 0.810583 0.509882 Sc\n0.890807 0.698215 0.192592 Sc\n0.109193 0.301785 0.807408 Sc\n0.494377 0.301785 0.192592 Sc\n0.505623 0.698215 0.807408 Sc\n0.189377 0.500000 0.689377 Zn\n0.810623 0.500000 0.310623 Zn\n0.692244 0.192244 0.500000 Zn\n0.307756 0.807756 0.500000 Zn\n0.500000 0.691306 0.191306 Zn\n0.500000 0.308694 0.808694 Zn\n0.462532 0.141752 0.918559 Zn\n0.776807 0.858248 0.320780 Zn\n0.223193 0.543973 0.081441 Zn\n0.537468 0.456027 0.679220 Zn\n0.918261 0.458127 0.141639 Zn\n0.316488 0.776622 0.858361 Zn\n0.081739 0.223378 0.539866 Zn\n0.683512 0.541873 0.460134 Zn\n0.140730 0.916534 0.457557 Zn\n0.859270 0.316827 0.775803 Zn\n0.541024 0.083466 0.224197 Zn\n0.458976 0.683173 0.542443 Zn\n0.537468 0.858248 0.081441 Zn\n0.223193 0.141752 0.679220 Zn\n0.776807 0.456027 0.918559 Zn\n0.462532 0.543973 0.320780 Zn\n0.081739 0.541873 0.858361 Zn\n0.683512 0.223378 0.141639 Zn\n0.918261 0.776622 0.460134 Zn\n0.316488 0.458127 0.539866 Zn\n0.859270 0.083466 0.542443 Zn\n0.140730 0.683173 0.224197 Zn\n0.458976 0.916534 0.775803 Zn\n0.541024 0.316827 0.457557 Zn\n0.256656 0.163137 0.906481 Zn\n0.743344 0.836863 0.093519 Zn\n0.256656 0.350176 0.093519 Zn\n0.743344 0.649824 0.906481 Zn\n0.906068 0.239522 0.145589 Zn\n0.093932 0.760478 0.854411 Zn\n0.093932 0.239522 0.333454 Zn\n0.906068 0.760478 0.666546 Zn\n0.144297 0.909220 0.235077 Zn\n0.855703 0.090780 0.764923 Zn\n0.325856 0.090780 0.235077 Zn\n0.674144 0.909220 0.764923 Zn\n0.324372 0.001300 0.001071 Zn\n0.999771 0.998700 0.323072 Zn\n0.000229 0.323301 0.998929 Zn\n0.675628 0.676699 0.676928 Zn\n0.675628 0.998700 0.998929 Zn\n0.000229 0.001300 0.676928 Zn\n0.999771 0.676699 0.001071 Zn\n0.324372 0.323301 0.323072 Zn\n0.404200 0.057064 0.652863 Zn\n0.595800 0.942936 0.347137 Zn\n0.404200 0.751337 0.347137 Zn\n0.595800 0.248663 0.652863 Zn\n0.654111 0.404428 0.058539 Zn\n0.345889 0.595572 0.941461 Zn\n0.345889 0.404428 0.750316 Zn\n0.654111 0.595572 0.249684 Zn\n0.058095 0.652921 0.405174 Zn\n0.941905 0.347079 0.594826 Zn\n0.752253 0.347079 0.405174 Zn\n0.247747 0.652921 0.594826 Zn\n0.406265 0.000000 0.406265 Zn\n0.593735 0.000000 0.593735 Zn\n0.410041 0.410041 0.000000 Zn\n0.589959 0.589959 0.000000 Zn\n0.000000 0.405121 0.405121 Zn\n0.000000 0.594879 0.594879 Zn\n0.084357 0.993979 0.909622 Zn\n0.915643 0.006021 0.090378 Zn\n0.084357 0.174736 0.090378 Zn\n0.915643 0.825264 0.909622 Zn\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Sc",
"Zn"
],
"chemical_system": "Sc-Zn",
"density": 6.527959038740645,
"density_atomic": 0.06291261583088488,
"volume": 1335.1853025122978,
"volume_molar": 9.572230752871715,
"formula_full": "Sc12 Zn72",
"formula_reduced": "ScZn6",
"formula_anonymous": "AB6",
"energy": -186.3651867,
"energy_per_atom": -2.218633175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.3651867,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.645000Z",
"spacegroup": 71
},
{
"id": "mp-1201732",
"created_at": "2022-09-04T14:48:07.326886Z",
"structure_string": "Pr2 Fe2 H16 C12 N12 O8\n1.0\n3.932854 -6.881385 0.000000\n3.932854 6.881385 0.000000\n0.000000 0.000000 14.413955\nPr Fe H C N O\n2 2 16 12 12 8\ndirect\n0.823969 0.176031 0.250000 Pr\n0.176031 0.823969 0.750000 Pr\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.187919 0.812081 0.046065 H\n0.812081 0.187919 0.953935 H\n0.187919 0.812081 0.453935 H\n0.812081 0.187919 0.546065 H\n0.087603 0.912397 0.095748 H\n0.912397 0.087603 0.904252 H\n0.087603 0.912397 0.404252 H\n0.912397 0.087603 0.595748 H\n0.376570 0.977698 0.195086 H\n0.977698 0.376570 0.804914 H\n0.376570 0.977698 0.304914 H\n0.977698 0.376570 0.695086 H\n0.623430 0.022302 0.804914 H\n0.022302 0.623430 0.195086 H\n0.623430 0.022302 0.695086 H\n0.022302 0.623430 0.304914 H\n0.350972 0.256389 0.905416 C\n0.256389 0.350972 0.094584 C\n0.350972 0.256389 0.594584 C\n0.256389 0.350972 0.405416 C\n0.649028 0.743611 0.094584 C\n0.743611 0.649028 0.905416 C\n0.649028 0.743611 0.405416 C\n0.743611 0.649028 0.594584 C\n0.644283 0.355717 0.060546 C\n0.355717 0.644283 0.939454 C\n0.644283 0.355717 0.439454 C\n0.355717 0.644283 0.560546 C\n0.724640 0.881670 0.142563 N\n0.881670 0.724640 0.857437 N\n0.724640 0.881670 0.357437 N\n0.881670 0.724640 0.642563 N\n0.275360 0.118330 0.857437 N\n0.118330 0.275360 0.142563 N\n0.275360 0.118330 0.642563 N\n0.118330 0.275360 0.357437 N\n0.719451 0.280549 0.098769 N\n0.280549 0.719451 0.901231 N\n0.719451 0.280549 0.401231 N\n0.280549 0.719451 0.598769 N\n0.157527 0.842473 0.107526 O\n0.842473 0.157527 0.892474 O\n0.157527 0.842473 0.392474 O\n0.842473 0.157527 0.607526 O\n0.462036 0.027184 0.250000 O\n0.027184 0.462036 0.750000 O\n0.537964 0.972816 0.750000 O\n0.972816 0.537964 0.250000 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Pr",
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O-Pr",
"density": 1.808787538256424,
"density_atomic": 0.06665097476675047,
"volume": 780.1836384535629,
"volume_molar": 9.035337864262125,
"formula_full": "Pr2 Fe2 H16 C12 N12 O8",
"formula_reduced": "PrFeH8C6(N3O2)2",
"formula_anonymous": "ABC4D6E6F8",
"energy": -360.138058,
"energy_per_atom": -6.925731884615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -345.798058,
"band_gap": 2.1322,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9997604,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.967000Z",
"spacegroup": 63
},
{
"id": "mp-4338",
"created_at": "2022-09-04T14:48:07.329210Z",
"structure_string": "Cr4 Cd2 S8\n1.0\n0.000000 5.162654 5.162654\n5.162654 0.000000 5.162654\n5.162654 5.162654 0.000000\nCr Cd S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Cr\n0.125000 0.625000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.358808 0.358808 0.358808 S\n0.326424 0.891192 0.891192 S\n0.891192 0.891192 0.326424 S\n0.891192 0.326424 0.891192 S\n0.358808 0.358808 0.923576 S\n0.358808 0.923576 0.358808 S\n0.891192 0.891192 0.891192 S\n0.923576 0.358808 0.358808 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"Cd",
"S"
],
"chemical_system": "Cd-Cr-S",
"density": 4.159345091027656,
"density_atomic": 0.050872019790240926,
"volume": 275.2003961652354,
"volume_molar": 11.837825163677227,
"formula_full": "Cr4 Cd2 S8",
"formula_reduced": "Cr2CdS4",
"formula_anonymous": "AB2C4",
"energy": -87.39732375,
"energy_per_atom": -6.242665982142857,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -83.37332375,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 11.9997298,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.337000Z",
"spacegroup": 227
},
{
"id": "mp-864953",
"created_at": "2022-09-04T14:48:07.337674Z",
"structure_string": "Mn1 V2 Cr1\n1.0\n0.000000 2.894190 2.894190\n2.894190 0.000000 2.894190\n2.894190 2.894190 0.000000\nMn V Cr\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 Cr\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"V",
"Cr"
],
"chemical_system": "Cr-Mn-V",
"density": 7.1516152145456795,
"density_atomic": 0.08249903713267429,
"volume": 48.485414363894115,
"volume_molar": 7.299649752657406,
"formula_full": "Mn1 V2 Cr1",
"formula_reduced": "MnV2Cr",
"formula_anonymous": "ABC2",
"energy": -37.73020055,
"energy_per_atom": -9.4325501375,
"energy_above_hull": null,
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"energy_uncorrected": -37.73020055,
"band_gap": 0.0,
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"total_magnetization": 0.0037365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.127000Z",
"spacegroup": 225
},
{
"id": "mp-6391",
"created_at": "2022-09-04T14:48:07.338973Z",
"structure_string": "Na4 Zn2 Si2 O8\n1.0\n5.547059 0.000000 0.000000\n0.000000 5.338375 0.000000\n0.000000 5.306326 7.044047\nNa Zn Si O\n4 2 2 8\ndirect\n0.672518 0.735987 0.252802 Na\n0.817951 0.484779 0.008021 Na\n0.327482 0.735987 0.752802 Na\n0.182049 0.484779 0.508021 Na\n0.811687 0.998740 0.502139 Zn\n0.188313 0.998740 0.002139 Zn\n0.688325 0.249303 0.754772 Si\n0.311675 0.249303 0.254772 Si\n0.208353 0.305434 0.060612 O\n0.791647 0.305434 0.560612 O\n0.157472 0.975961 0.447063 O\n0.842528 0.975961 0.947063 O\n0.289831 0.582986 0.227915 O\n0.401106 0.142709 0.782177 O\n0.598894 0.142709 0.282177 O\n0.710169 0.582986 0.727915 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Zn",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Zn",
"density": 3.2395811804111125,
"density_atomic": 0.07670538859054497,
"volume": 208.59029976900771,
"volume_molar": 7.851000914872249,
"formula_full": "Na4 Zn2 Si2 O8",
"formula_reduced": "Na2ZnSiO4",
"formula_anonymous": "ABC2D4",
"energy": -98.12277559,
"energy_per_atom": -6.132673474375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:30.538000Z",
"spacegroup": 7
},
{
"id": "mp-1111483",
"created_at": "2022-09-04T14:48:07.341713Z",
"structure_string": "Rb2 Cu1 Pd1 F6\n1.0\n0.000000 4.248233 4.248233\n4.248233 0.000000 4.248233\n4.248233 4.248233 0.000000\nRb Cu Pd F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Pd\n0.256055 0.256055 0.743945 F\n0.256055 0.743945 0.743945 F\n0.743945 0.743945 0.256055 F\n0.256055 0.743945 0.256055 F\n0.743945 0.256055 0.743945 F\n0.743945 0.256055 0.256055 F\n",
"nsites": 10,
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"elements": [
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"Cu",
"Pd",
"F"
],
"chemical_system": "Cu-F-Pd-Rb",
"density": 4.926091049710201,
"density_atomic": 0.06521462777112357,
"volume": 153.33983098233534,
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"formula_full": "Rb2 Cu1 Pd1 F6",
"formula_reduced": "Rb2CuPdF6",
"formula_anonymous": "ABC2D6",
"energy": -44.98744798,
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"updated_at": "2021-11-28T01:38:26.465000Z",
"spacegroup": 225
},
{
"id": "mp-775288",
"created_at": "2022-09-04T14:48:07.341990Z",
"structure_string": "Cr3 Fe2 Sb3 O16\n1.0\n3.036085 5.241700 0.000000\n-3.036085 5.241700 0.000000\n0.000000 0.033526 9.166372\nCr Fe Sb O\n3 2 3 16\ndirect\n0.167818 0.664918 0.210065 Cr\n0.664918 0.167818 0.210065 Cr\n0.829642 0.829642 0.710171 Cr\n0.342753 0.342753 0.489554 Fe\n0.673558 0.673558 0.995903 Fe\n0.167379 0.167379 0.210733 Sb\n0.333690 0.829640 0.712339 Sb\n0.829640 0.333690 0.712339 Sb\n0.169906 0.669020 0.601266 O\n0.474167 0.474167 0.325247 O\n0.332459 0.332459 0.098165 O\n0.999597 0.999597 0.315042 O\n0.997872 0.997872 0.820909 O\n0.669020 0.169906 0.601266 O\n0.049351 0.482321 0.337319 O\n0.482321 0.049351 0.337319 O\n0.835047 0.835047 0.112601 O\n0.165013 0.165013 0.599693 O\n0.518949 0.953683 0.836863 O\n0.953683 0.518949 0.836863 O\n0.664237 0.664237 0.593744 O\n0.331149 0.828809 0.103210 O\n0.516911 0.516911 0.841546 O\n0.828809 0.331149 0.103210 O\n",
"nsites": 24,
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"elements": [
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"Fe",
"Sb",
"O"
],
"chemical_system": "Cr-Fe-O-Sb",
"density": 5.05955399853052,
"density_atomic": 0.08226170002161297,
"volume": 291.7518115197519,
"volume_molar": 7.320710316487232,
"formula_full": "Cr3 Fe2 Sb3 O16",
"formula_reduced": "Cr3Fe2Sb3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -181.57896996,
"energy_per_atom": -7.5657904149999995,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:25.647000Z",
"spacegroup": 8
},
{
"id": "mp-1187438",
"created_at": "2022-09-04T14:48:07.354280Z",
"structure_string": "Th1 Mg1 Au2\n1.0\n0.000000 3.570402 3.570402\n3.570402 0.000000 3.570402\n3.570402 3.570402 0.000000\nTh Mg Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
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"elements": [
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"Mg",
"Au"
],
"chemical_system": "Au-Mg-Th",
"density": 11.862210003691985,
"density_atomic": 0.04394188107226399,
"volume": 91.02933016048762,
"volume_molar": 13.704785987874244,
"formula_full": "Th1 Mg1 Au2",
"formula_reduced": "ThMgAu2",
"formula_anonymous": "ABC2",
"energy": -18.25901634,
"energy_per_atom": -4.564754085,
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"energy_uncorrected": -18.25901634,
"band_gap": 0.0,
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"total_magnetization": 7.77e-05,
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"updated_at": "2021-11-28T01:38:29.547000Z",
"spacegroup": 225
},
{
"id": "mp-770500",
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{
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"structure_string": "Nb6 Fe16 Si7\n1.0\n0.000000 5.617557 5.617557\n5.617557 0.000000 5.617557\n5.617557 5.617557 0.000000\nNb Fe Si\n6 16 7\ndirect\n0.795815 0.204185 0.795815 Nb\n0.795815 0.795815 0.204185 Nb\n0.204185 0.795815 0.204185 Nb\n0.204185 0.204185 0.795815 Nb\n0.204185 0.795815 0.795815 Nb\n0.795815 0.204185 0.204185 Nb\n0.860023 0.379992 0.379992 Fe\n0.620008 0.620008 0.139977 Fe\n0.379992 0.379992 0.860023 Fe\n0.826137 0.521590 0.826137 Fe\n0.826137 0.826137 0.826137 Fe\n0.826137 0.826137 0.521590 Fe\n0.379992 0.379992 0.379992 Fe\n0.139977 0.620008 0.620008 Fe\n0.620008 0.620008 0.620008 Fe\n0.173863 0.173863 0.173863 Fe\n0.173863 0.478410 0.173863 Fe\n0.521590 0.826137 0.826137 Fe\n0.620008 0.139977 0.620008 Fe\n0.173863 0.173863 0.478410 Fe\n0.379992 0.860023 0.379992 Fe\n0.478410 0.173863 0.173863 Fe\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n",
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{
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{
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}