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{
"id": "mp-1207485",
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"structure_string": "Y4 Mg2 Ti2 O12\n1.0\n5.638254 0.000000 0.000000\n0.000000 5.341768 0.000000\n0.000000 5.291384 7.723054\nY Mg Ti O\n4 2 2 12\ndirect\n0.065883 0.728387 0.752994 Y\n0.934117 0.271613 0.247006 Y\n0.565883 0.271613 0.747006 Y\n0.434117 0.728387 0.252994 Y\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.456871 0.871190 0.742747 O\n0.543129 0.128810 0.257253 O\n0.956871 0.128810 0.757253 O\n0.043129 0.871190 0.242747 O\n0.794285 0.749443 0.563616 O\n0.205715 0.250557 0.436384 O\n0.294285 0.250557 0.936384 O\n0.705715 0.749443 0.063616 O\n0.310548 0.646906 0.554703 O\n0.689452 0.353094 0.445297 O\n0.810548 0.353094 0.945297 O\n0.189452 0.646906 0.054703 O\n",
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{
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"updated_at": "2021-11-28T01:37:01.390000Z",
"spacegroup": 71
},
{
"id": "mp-1187721",
"created_at": "2022-09-04T14:40:55.253242Z",
"structure_string": "Y2 Mg1 Tl1\n1.0\n0.000000 3.785154 3.785154\n3.785154 0.000000 3.785154\n3.785154 3.785154 0.000000\nY Mg Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
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"elements": [
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"density": 6.223418277178569,
"density_atomic": 0.03687901686246271,
"volume": 108.46276122049765,
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"formula_full": "Y2 Mg1 Tl1",
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"updated_at": "2021-11-28T01:35:23.095000Z",
"spacegroup": 225
},
{
"id": "mp-1097626",
"created_at": "2022-09-04T14:44:59.028696Z",
"structure_string": "Y2 Mg1 Zn1\n1.0\n-6.102177 6.350623 8.965326\n6.102177 -6.350623 8.965326\n6.102177 6.350623 -8.965326\nY Mg Zn\n2 1 1\ndirect\n0.000000 0.264324 0.264324 Y\n0.000000 0.735676 0.735676 Y\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Zn\n",
"nsites": 4,
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"density": 0.31965933857929446,
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"volume": 1389.7196876646685,
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"formula_full": "Y2 Mg1 Zn1",
"formula_reduced": "Y2MgZn",
"formula_anonymous": "ABC2",
"energy": -6.80531463,
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"updated_at": "2021-11-28T01:36:46.909000Z",
"spacegroup": 71
},
{
"id": "mp-1216143",
"created_at": "2022-09-04T14:43:43.582729Z",
"structure_string": "Y2 Mg3 Zn3\n1.0\n8.165751 -2.458756 0.000000\n8.165751 2.458756 0.000000\n7.425405 0.000000 4.193844\nY Mg Zn\n2 3 3\ndirect\n0.993602 0.993602 0.993602 Y\n0.505555 0.505555 0.505555 Y\n0.753487 0.753487 0.753487 Mg\n0.247491 0.247491 0.247491 Mg\n0.376585 0.376585 0.376585 Mg\n0.873868 0.873868 0.873868 Zn\n0.120000 0.120000 0.120000 Zn\n0.629413 0.629413 0.629413 Zn\n",
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"elements": [
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"chemical_system": "Mg-Y-Zn",
"density": 4.407149686539323,
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"volume_molar": 12.67694915181418,
"formula_full": "Y2 Mg3 Zn3",
"formula_reduced": "Y2(MgZn)3",
"formula_anonymous": "A2B3C3",
"energy": -23.69869989,
"energy_per_atom": -2.96233748625,
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"total_magnetization": 3.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.985000Z",
"spacegroup": 160
},
{
"id": "mp-1207574",
"created_at": "2022-09-04T14:42:59.667872Z",
"structure_string": "Y4 Mn34 C6\n1.0\n0.000000 0.000000 -8.272580\n-4.268630 -7.393483 0.000000\n-4.268630 7.393483 0.000000\nY Mn C\n4 34 6\ndirect\n0.750000 0.666667 0.333333 Y\n0.250000 0.333333 0.666667 Y\n0.750000 0.000000 0.000000 Y\n0.250000 0.000000 0.000000 Y\n0.750000 0.612807 0.671635 Mn\n0.250000 0.387193 0.328365 Mn\n0.750000 0.058828 0.387193 Mn\n0.250000 0.941172 0.328365 Mn\n0.250000 0.941172 0.612807 Mn\n0.750000 0.058828 0.671635 Mn\n0.750000 0.328365 0.941172 Mn\n0.250000 0.671635 0.612807 Mn\n0.250000 0.671635 0.058828 Mn\n0.750000 0.328365 0.387193 Mn\n0.250000 0.387193 0.058828 Mn\n0.750000 0.612807 0.941172 Mn\n0.390411 0.666667 0.333333 Mn\n0.609589 0.333333 0.666667 Mn\n0.890411 0.333333 0.666667 Mn\n0.109589 0.666667 0.333333 Mn\n0.976973 0.828608 0.171392 Mn\n0.023027 0.171392 0.828608 Mn\n0.976973 0.342784 0.171392 Mn\n0.476973 0.171392 0.828608 Mn\n0.023027 0.657216 0.828608 Mn\n0.523027 0.828608 0.171392 Mn\n0.976973 0.828608 0.657216 Mn\n0.476973 0.657216 0.828608 Mn\n0.023027 0.171392 0.342784 Mn\n0.523027 0.342784 0.171392 Mn\n0.476973 0.171392 0.342784 Mn\n0.523027 0.828608 0.657216 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.750000 0.835601 0.164399 C\n0.250000 0.164399 0.835601 C\n0.750000 0.328799 0.164399 C\n0.250000 0.671201 0.835601 C\n0.750000 0.835601 0.671201 C\n0.250000 0.164399 0.328799 C\n",
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"density": 7.300173489764334,
"density_atomic": 0.08426439640104758,
"volume": 522.1659666389421,
"volume_molar": 7.146720343593576,
"formula_full": "Y4 Mn34 C6",
"formula_reduced": "Y2Mn17C3",
"formula_anonymous": "A2B3C17",
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"updated_at": "2021-11-28T01:36:02.032000Z",
"spacegroup": 194
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{
"id": "mp-18831",
"created_at": "2022-09-04T14:46:13.608005Z",
"structure_string": "Y4 Mn4 O14\n1.0\n0.000000 5.028728 5.028728\n5.028728 0.000000 5.028728\n5.028728 5.028728 0.000000\nY Mn O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Y\n0.625000 0.125000 0.125000 Y\n0.125000 0.125000 0.625000 Y\n0.125000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.295066 0.295066 0.704934 O\n0.545066 0.545066 0.954934 O\n0.704934 0.295066 0.704934 O\n0.704934 0.295066 0.295066 O\n0.295066 0.704934 0.704934 O\n0.295066 0.704934 0.295066 O\n0.704934 0.704934 0.295066 O\n0.954934 0.545066 0.545066 O\n0.545066 0.954934 0.954934 O\n0.954934 0.954934 0.545066 O\n0.954934 0.545066 0.954934 O\n0.545066 0.954934 0.545066 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Y4 Mn4 O14",
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"updated_at": "2021-11-28T01:37:27.517000Z",
"spacegroup": 227
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{
"id": "mp-656880",
"created_at": "2022-09-04T14:43:20.083306Z",
"structure_string": "Y2 Mn2 S2 O5\n1.0\n-1.911332 1.911332 11.471069\n1.911332 -1.911332 11.471069\n1.911332 1.911332 -11.471069\nY Mn S O\n2 2 2 5\ndirect\n0.660198 0.660198 0.000000 Y\n0.339802 0.339802 0.000000 Y\n0.920839 0.920839 0.000000 Mn\n0.079161 0.079161 0.000000 Mn\n0.794439 0.794439 0.000000 S\n0.205561 0.205561 0.000000 S\n0.000000 0.000000 0.000000 O\n0.899182 0.399182 0.500000 O\n0.600818 0.100818 0.500000 O\n0.399182 0.899182 0.500000 O\n0.100818 0.600818 0.500000 O\n",
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"formula_full": "Y2 Mn2 S2 O5",
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"spacegroup": 139
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{
"id": "mp-1216070",
"created_at": "2022-09-04T14:48:23.268971Z",
"structure_string": "Y2 Mn3 Co1\n1.0\n4.403956 -2.612534 0.000000\n4.403956 2.612534 0.000000\n2.854136 0.000000 4.251361\nY Mn Co\n2 3 1\ndirect\n0.625467 0.625467 0.625467 Y\n0.374533 0.374533 0.374533 Y\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n",
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"formula_full": "Y2 Mn3 Co1",
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"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:39:07.964000Z",
"spacegroup": 166
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{
"id": "mp-1216095",
"created_at": "2022-09-04T14:42:45.346050Z",
"structure_string": "Y2 Mn3 Fe1\n1.0\n4.329568 -2.662746 0.000000\n4.329568 2.662746 0.000000\n2.691942 0.000000 4.311476\nY Mn Fe\n2 3 1\ndirect\n0.627119 0.627119 0.627119 Y\n0.372881 0.372881 0.372881 Y\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n",
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"spacegroup": 166
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{
"id": "mp-1246072",
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"structure_string": "Y4 Mn6 N8\n1.0\n6.105241 0.257634 0.642731\n-4.387443 5.606624 0.000000\n0.687806 0.538240 6.469687\nY Mn N\n4 6 8\ndirect\n0.583636 0.188515 0.746112 Y\n0.416364 0.604880 0.753888 Y\n0.416364 0.811485 0.253888 Y\n0.583636 0.395120 0.246112 Y\n0.055297 0.897438 0.081171 Mn\n0.944703 0.842140 0.418828 Mn\n0.944703 0.102562 0.918829 Mn\n0.055297 0.157860 0.581171 Mn\n0.000000 0.757552 0.750000 Mn\n0.000000 0.242448 0.250000 Mn\n0.256991 0.030468 0.526260 N\n0.743009 0.773477 0.973740 N\n0.743009 0.969532 0.473740 N\n0.256991 0.226523 0.026260 N\n0.764602 0.207805 0.071773 N\n0.235398 0.443203 0.428227 N\n0.235398 0.792195 0.928227 N\n0.764602 0.556797 0.571773 N\n",
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"formula_full": "Y4 Mn6 N8",
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{
"id": "mp-1350656",
"created_at": "2022-09-04T14:44:20.772196Z",
"structure_string": "Y8 Mn12 O36\n1.0\n5.246808 0.000000 0.000000\n0.000000 7.535072 0.000000\n0.000000 0.000000 16.086056\nY Mn O\n8 12 36\ndirect\n0.983095 0.750000 0.312747 Y\n0.990649 0.750000 0.985681 Y\n0.483095 0.250000 0.187253 Y\n0.490649 0.250000 0.514319 Y\n0.509351 0.750000 0.485681 Y\n0.516905 0.750000 0.812747 Y\n0.009351 0.250000 0.014319 Y\n0.016905 0.250000 0.687253 Y\n0.500000 0.000000 0.000000 Mn\n0.495668 0.004866 0.332909 Mn\n0.504332 0.995134 0.667091 Mn\n0.995668 0.995134 0.167091 Mn\n0.000000 0.000000 0.500000 Mn\n0.004332 0.004866 0.832909 Mn\n0.995668 0.504866 0.167091 Mn\n0.000000 0.500000 0.500000 Mn\n0.004332 0.495134 0.832909 Mn\n0.500000 0.500000 0.000000 Mn\n0.495668 0.495134 0.332909 Mn\n0.504332 0.504866 0.667091 Mn\n0.286255 0.061779 0.095292 O\n0.311530 0.027800 0.436993 O\n0.295989 0.044758 0.763804 O\n0.811530 0.972200 0.063007 O\n0.786255 0.938221 0.404708 O\n0.795989 0.955242 0.736196 O\n0.204011 0.455242 0.263804 O\n0.213745 0.438221 0.595292 O\n0.188470 0.472200 0.936993 O\n0.704011 0.544758 0.236196 O\n0.688470 0.527800 0.563007 O\n0.713745 0.561779 0.904708 O\n0.704011 0.955242 0.236196 O\n0.688470 0.972200 0.563007 O\n0.713745 0.938221 0.904708 O\n0.204011 0.044758 0.263804 O\n0.213745 0.061779 0.595292 O\n0.188470 0.027800 0.936993 O\n0.811530 0.527800 0.063007 O\n0.786255 0.561779 0.404708 O\n0.795989 0.544758 0.736196 O\n0.286255 0.438221 0.095292 O\n0.311530 0.472200 0.436993 O\n0.295989 0.455242 0.763804 O\n0.906184 0.250000 0.156728 O\n0.915817 0.250000 0.496363 O\n0.914464 0.250000 0.827689 O\n0.415817 0.750000 0.003637 O\n0.406184 0.750000 0.343272 O\n0.414464 0.750000 0.672311 O\n0.085536 0.750000 0.172311 O\n0.084183 0.750000 0.503637 O\n0.093816 0.750000 0.843272 O\n0.585536 0.250000 0.327689 O\n0.593816 0.250000 0.656728 O\n0.584183 0.250000 0.996363 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Y",
"Mn",
"O"
],
"chemical_system": "Mn-O-Y",
"density": 5.0823816767746886,
"density_atomic": 0.08805537525324575,
"volume": 635.96344730739,
"volume_molar": 6.839038210535616,
"formula_full": "Y8 Mn12 O36",
"formula_reduced": "Y2Mn3O9",
"formula_anonymous": "A2B3C9",
"energy": -481.25787179,
"energy_per_atom": -8.593890567678573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -436.50987179,
"band_gap": 0.4674,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.999962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.403000Z",
"spacegroup": 62
}
]
}