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{
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"results": [
{
"id": "mp-19256",
"created_at": "2022-09-04T14:43:44.159919Z",
"structure_string": "Er4 Mn4 O14\n1.0\n6.112577 0.000000 3.529098\n2.037526 5.762993 3.529098\n0.000000 0.000000 7.058196\nEr Mn O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500001 Er\n0.500000 0.500000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.000000 0.500000 0.000001 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.331666 0.918334 0.918333 O\n0.081667 0.668334 0.668333 O\n0.918332 0.331667 0.918333 O\n0.918332 0.918334 0.331667 O\n0.331666 0.331667 0.918333 O\n0.331666 0.918334 0.331667 O\n0.081667 0.668334 0.081667 O\n0.668333 0.081667 0.668333 O\n0.375000 0.375001 0.375000 O\n0.624999 0.625000 0.625000 O\n0.918332 0.331667 0.331667 O\n0.668333 0.081667 0.081667 O\n0.081667 0.081667 0.668333 O\n0.668333 0.668334 0.081667 O\n",
"nsites": 22,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Er-Mn-O",
"density": 7.431768516709022,
"density_atomic": 0.08848232618084959,
"volume": 248.63722451231743,
"volume_molar": 6.806038019040446,
"formula_full": "Er4 Mn4 O14",
"formula_reduced": "Er2Mn2O7",
"formula_anonymous": "A2B2C7",
"energy": -188.3363034,
"energy_per_atom": -8.560741063636364,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:17.638000Z",
"spacegroup": 227
},
{
"id": "mp-1079364",
"created_at": "2022-09-04T14:43:44.264712Z",
"structure_string": "Cs2 Tc1 F6\n1.0\n3.180615 -5.508987 0.000000\n3.180615 5.508987 0.000000\n0.000000 0.000000 5.157486\nCs Tc F\n2 1 6\ndirect\n0.666667 0.333333 0.701430 Cs\n0.333333 0.666667 0.298570 Cs\n0.000000 0.000000 0.000000 Tc\n0.149408 0.850592 0.788185 F\n0.701184 0.850592 0.788185 F\n0.149408 0.298816 0.788185 F\n0.850592 0.149408 0.211815 F\n0.298816 0.149408 0.211815 F\n0.850592 0.701184 0.211815 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"Tc",
"F"
],
"chemical_system": "Cs-F-Tc",
"density": 4.3898081622926854,
"density_atomic": 0.04979567292799916,
"volume": 180.73859576138935,
"volume_molar": 12.09370293822029,
"formula_full": "Cs2 Tc1 F6",
"formula_reduced": "Cs2TcF6",
"formula_anonymous": "AB2C6",
"energy": -49.33928293,
"energy_per_atom": -5.482142547777778,
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"energy_uncorrected": -46.56728293,
"band_gap": 1.8113,
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"updated_at": "2021-11-28T01:36:17.357000Z",
"spacegroup": 164
},
{
"id": "mp-864955",
"created_at": "2022-09-04T14:43:44.318789Z",
"structure_string": "Mn2 Cr1 Co1\n1.0\n0.000000 2.874807 2.874807\n2.874807 0.000000 2.874807\n2.874807 2.874807 0.000000\nMn Cr Co\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Cr\n0.250001 0.250001 0.250001 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"Co"
],
"chemical_system": "Co-Cr-Mn",
"density": 7.71618588818962,
"density_atomic": 0.0841790295378201,
"volume": 47.51777279878088,
"volume_molar": 7.153967909898941,
"formula_full": "Mn2 Cr1 Co1",
"formula_reduced": "Mn2CrCo",
"formula_anonymous": "ABC2",
"energy": -35.27955198,
"energy_per_atom": -8.819887995,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -35.27955198,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.851048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.941000Z",
"spacegroup": 225
},
{
"id": "mp-23171",
"created_at": "2022-09-04T14:43:44.360067Z",
"structure_string": "Pr1 Bi1\n1.0\n0.000000 3.282659 3.282659\n3.282659 0.000000 3.282659\n3.282659 3.282659 0.000000\nPr Bi\n1 1\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 2,
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"elements": [
"Pr",
"Bi"
],
"chemical_system": "Bi-Pr",
"density": 8.212415216537304,
"density_atomic": 0.028269796828239525,
"volume": 70.74688269432986,
"volume_molar": 21.302384295823124,
"formula_full": "Pr1 Bi1",
"formula_reduced": "PrBi",
"formula_anonymous": "AB",
"energy": -10.57500598,
"energy_per_atom": -5.28750299,
"energy_above_hull": null,
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"energy_uncorrected": -10.57500598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008764,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.015000Z",
"spacegroup": 225
},
{
"id": "mp-582709",
"created_at": "2022-09-04T14:43:44.617085Z",
"structure_string": "Y26 Cd116\n1.0\n7.895366 -13.675175 0.000000\n7.895366 13.675175 0.000000\n0.000000 0.000000 15.567654\nY Cd\n26 116\ndirect\n0.412148 0.206074 0.552809 Y\n0.871338 0.742676 0.250000 Y\n0.206074 0.412148 0.052809 Y\n0.088834 0.544417 0.750000 Y\n0.793926 0.587852 0.947191 Y\n0.793926 0.206074 0.552809 Y\n0.911166 0.455583 0.250000 Y\n0.793926 0.206074 0.947191 Y\n0.793926 0.587852 0.552809 Y\n0.455583 0.911166 0.750000 Y\n0.128662 0.871338 0.750000 Y\n0.871338 0.128662 0.250000 Y\n0.587852 0.793926 0.052809 Y\n0.587852 0.793926 0.447191 Y\n0.206074 0.793926 0.447191 Y\n0.000000 0.000000 0.000000 Y\n0.455583 0.544417 0.750000 Y\n0.544417 0.088834 0.250000 Y\n0.128662 0.257324 0.750000 Y\n0.742676 0.871338 0.750000 Y\n0.206074 0.412148 0.447191 Y\n0.412148 0.206074 0.947191 Y\n0.000000 0.000000 0.500000 Y\n0.257324 0.128662 0.250000 Y\n0.206074 0.793926 0.052809 Y\n0.544417 0.455583 0.250000 Y\n0.907857 0.092143 0.655769 Cd\n0.000000 0.197466 0.000000 Cd\n0.635444 0.964118 0.601537 Cd\n0.364556 0.328674 0.398463 Cd\n0.671326 0.635444 0.101537 Cd\n0.600318 0.399682 0.051477 Cd\n0.635444 0.671326 0.898463 Cd\n0.964118 0.635444 0.101537 Cd\n0.200636 0.600318 0.948523 Cd\n0.092143 0.907857 0.344231 Cd\n0.559674 0.119348 0.647418 Cd\n0.815715 0.907857 0.344231 Cd\n0.733725 0.266275 0.750000 Cd\n0.440326 0.880652 0.352582 Cd\n0.328674 0.364556 0.898463 Cd\n0.035882 0.671326 0.898463 Cd\n0.531740 0.765870 0.841460 Cd\n0.802534 0.802534 0.000000 Cd\n0.364556 0.035882 0.398463 Cd\n0.000000 0.197466 0.500000 Cd\n0.920132 0.644950 0.750000 Cd\n0.197466 0.197466 0.500000 Cd\n0.671326 0.035882 0.101537 Cd\n0.600318 0.399682 0.448523 Cd\n0.765870 0.531740 0.341460 Cd\n0.765870 0.531740 0.158540 Cd\n0.964118 0.328674 0.101537 Cd\n0.666667 0.333333 0.596721 Cd\n0.275182 0.920132 0.250000 Cd\n0.468260 0.234130 0.341460 Cd\n0.035882 0.364556 0.601537 Cd\n0.333333 0.666667 0.750000 Cd\n0.724818 0.079868 0.750000 Cd\n0.035882 0.364556 0.898463 Cd\n0.802534 0.000000 0.500000 Cd\n0.600318 0.200636 0.448523 Cd\n0.671326 0.035882 0.398463 Cd\n0.355050 0.079868 0.750000 Cd\n0.920132 0.275182 0.750000 Cd\n0.000000 0.802534 0.000000 Cd\n0.440326 0.559674 0.147418 Cd\n0.119348 0.559674 0.352582 Cd\n0.500000 0.000000 0.500000 Cd\n0.907857 0.815715 0.844231 Cd\n0.092143 0.184285 0.155769 Cd\n0.035882 0.671326 0.601537 Cd\n0.328674 0.364556 0.601537 Cd\n0.559674 0.119348 0.852582 Cd\n0.200636 0.600318 0.551477 Cd\n0.635444 0.671326 0.601537 Cd\n0.440326 0.559674 0.352582 Cd\n0.000000 0.000000 0.250000 Cd\n0.600318 0.200636 0.051477 Cd\n0.799364 0.399682 0.448523 Cd\n0.733725 0.467450 0.750000 Cd\n0.399682 0.799364 0.948523 Cd\n0.666667 0.333333 0.903279 Cd\n0.234130 0.468260 0.841460 Cd\n0.765870 0.234130 0.158540 Cd\n0.275182 0.355050 0.250000 Cd\n0.399682 0.600318 0.551477 Cd\n0.364556 0.035882 0.101537 Cd\n0.765870 0.234130 0.341460 Cd\n0.815715 0.907857 0.155769 Cd\n0.328674 0.964118 0.898463 Cd\n0.880652 0.440326 0.852582 Cd\n0.907857 0.815715 0.655769 Cd\n0.119348 0.559674 0.147418 Cd\n0.964118 0.328674 0.398463 Cd\n0.644950 0.724818 0.250000 Cd\n0.559674 0.440326 0.852582 Cd\n0.468260 0.234130 0.158540 Cd\n0.802534 0.802534 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.184285 0.092143 0.655769 Cd\n0.197466 0.197466 0.000000 Cd\n0.197466 0.000000 0.500000 Cd\n0.079868 0.355050 0.250000 Cd\n0.671326 0.635444 0.398463 Cd\n0.531740 0.765870 0.658540 Cd\n0.799364 0.399682 0.051477 Cd\n0.364556 0.328674 0.101537 Cd\n0.234130 0.765870 0.841460 Cd\n0.666667 0.333333 0.250000 Cd\n0.440326 0.880652 0.147418 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234130 0.765870 0.658540 Cd\n0.333333 0.666667 0.403279 Cd\n0.197466 0.000000 0.000000 Cd\n0.079868 0.724818 0.250000 Cd\n0.000000 0.802534 0.500000 Cd\n0.635444 0.964118 0.898463 Cd\n0.500000 0.500000 0.500000 Cd\n0.184285 0.092143 0.844231 Cd\n0.532550 0.266275 0.750000 Cd\n0.092143 0.907857 0.155769 Cd\n0.907857 0.092143 0.844231 Cd\n0.559674 0.440326 0.647418 Cd\n0.355050 0.275182 0.750000 Cd\n0.266275 0.733725 0.250000 Cd\n0.964118 0.635444 0.398463 Cd\n0.333333 0.666667 0.096721 Cd\n0.266275 0.532550 0.250000 Cd\n0.802534 0.000000 0.000000 Cd\n0.644950 0.920132 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.880652 0.440326 0.647418 Cd\n0.328674 0.964118 0.601537 Cd\n0.000000 0.500000 0.000000 Cd\n0.092143 0.184285 0.344231 Cd\n0.399682 0.600318 0.948523 Cd\n0.234130 0.468260 0.658540 Cd\n0.724818 0.644950 0.750000 Cd\n0.399682 0.799364 0.551477 Cd\n0.467450 0.733725 0.250000 Cd\n",
"nsites": 142,
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"elements": [
"Y",
"Cd"
],
"chemical_system": "Cd-Y",
"density": 7.582874988528443,
"density_atomic": 0.042240594156958196,
"volume": 3361.6951379129373,
"volume_molar": 14.256761487830508,
"formula_full": "Y26 Cd116",
"formula_reduced": "Y13Cd58",
"formula_anonymous": "A13B58",
"energy": -303.92116917,
"energy_per_atom": -2.1402899237323942,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:17.396000Z",
"spacegroup": 194
},
{
"id": "mp-38394",
"created_at": "2022-09-04T14:43:44.681344Z",
"structure_string": "Ba1 Al2 Te4\n1.0\n-4.347533 4.347533 3.367674\n4.347533 -4.347533 3.367674\n4.347533 4.347533 -3.367674\nBa Al Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.917128 0.082872 0.500000 Te\n0.082872 0.582872 0.165745 Te\n0.417128 0.917128 0.834255 Te\n0.582872 0.417128 0.500000 Te\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.0274930062184243,
"volume": 254.6102068426764,
"volume_molar": 21.904264350561604,
"formula_full": "Ba1 Al2 Te4",
"formula_reduced": "Ba(AlTe2)2",
"formula_anonymous": "AB2C4",
"energy": -29.903943009999995,
"energy_per_atom": -4.271991858571428,
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"updated_at": "2021-11-28T01:36:13.812000Z",
"spacegroup": 97
},
{
"id": "mp-1220817",
"created_at": "2022-09-04T14:43:44.748610Z",
"structure_string": "Na1 Li3 Ga4 Si8 O24\n1.0\n4.351137 5.873488 0.000000\n-4.351137 5.873488 0.000000\n0.000000 5.033863 8.302602\nNa Li Ga Si O\n1 3 4 8 24\ndirect\n0.418303 0.581697 0.500000 Na\n0.896297 0.103703 0.000000 Li\n0.103390 0.396276 0.250357 Li\n0.603724 0.896610 0.749643 Li\n0.024406 0.975594 0.500000 Ga\n0.524503 0.475497 0.000000 Ga\n0.474412 0.026796 0.249226 Ga\n0.973204 0.525588 0.750774 Ga\n0.715204 0.281704 0.707722 Si\n0.213501 0.783567 0.205153 Si\n0.718296 0.284796 0.292278 Si\n0.216433 0.786499 0.794847 Si\n0.785609 0.718597 0.043532 Si\n0.283851 0.215283 0.543525 Si\n0.784717 0.716149 0.456475 Si\n0.281403 0.214391 0.956468 Si\n0.762287 0.342908 0.835085 O\n0.259874 0.852326 0.328713 O\n0.657092 0.237713 0.164915 O\n0.147674 0.740126 0.671287 O\n0.735271 0.657207 0.917574 O\n0.235975 0.155571 0.416088 O\n0.844429 0.764025 0.583912 O\n0.342793 0.264729 0.082426 O\n0.846429 0.078059 0.671634 O\n0.348275 0.578805 0.171642 O\n0.921941 0.153571 0.328366 O\n0.421195 0.651725 0.828358 O\n0.651339 0.922103 0.079110 O\n0.141146 0.413963 0.581929 O\n0.586037 0.858854 0.418071 O\n0.077897 0.348661 0.920890 O\n0.735729 0.479241 0.540543 O\n0.231153 0.978741 0.037475 O\n0.520759 0.264271 0.459457 O\n0.021259 0.768847 0.962525 O\n0.766333 0.521794 0.210748 O\n0.270148 0.020496 0.710317 O\n0.979504 0.729852 0.289683 O\n0.478206 0.233667 0.789252 O\n",
"nsites": 40,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Ga-Li-Na-O-Si",
"density": 3.644435940229511,
"density_atomic": 0.09425772043701813,
"volume": 424.36842111758386,
"volume_molar": 6.389015915172617,
"formula_full": "Na1 Li3 Ga4 Si8 O24",
"formula_reduced": "NaLi3Ga4(SiO3)8",
"formula_anonymous": "AB3C4D8E24",
"energy": -296.47374188,
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"spacegroup": 5
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{
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