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{
"id": "mp-1227468",
"created_at": "2022-09-04T14:40:56.939239Z",
"structure_string": "Ca2 Mg1 Al2 Si3 O12\n1.0\n5.351912 0.000000 0.000000\n1.432250 6.433168 0.000000\n1.358215 0.374507 6.449178\nCa Mg Al Si O\n2 1 2 3 12\ndirect\n0.254092 0.692257 0.297554 Ca\n0.756236 0.300258 0.688560 Ca\n0.745274 0.908818 0.091294 Mg\n0.279253 0.187883 0.385089 Al\n0.246780 0.092829 0.911574 Al\n0.226224 0.617351 0.806879 Si\n0.720629 0.807092 0.621811 Si\n0.780141 0.382799 0.196607 Si\n0.523056 0.335717 0.369924 O\n0.989682 0.634820 0.671585 O\n0.492753 0.663726 0.634008 O\n0.000663 0.382688 0.338942 O\n0.351217 0.025600 0.176232 O\n0.144102 0.802095 0.968672 O\n0.618951 0.978716 0.798855 O\n0.883356 0.200046 0.026148 O\n0.177943 0.106123 0.643931 O\n0.315355 0.377248 0.887990 O\n0.811065 0.891349 0.388449 O\n0.683228 0.612586 0.095896 O\n",
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"spacegroup": 1
},
{
"id": "mp-1190127",
"created_at": "2022-09-04T14:40:56.954377Z",
"structure_string": "Cd2 Hg2 Se2 O12\n1.0\n0.163746 0.000000 6.173662\n-5.116468 4.606222 0.830154\n-5.116468 -4.606222 0.830154\nCd Hg Se O\n2 2 2 12\ndirect\n0.500000 0.697862 0.302138 Cd\n0.500000 0.302138 0.697862 Cd\n0.000000 0.500000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.488254 0.199707 0.199707 Se\n0.511746 0.800293 0.800293 Se\n0.870028 0.576899 0.267291 O\n0.870028 0.267291 0.576899 O\n0.129972 0.423101 0.732709 O\n0.129972 0.732709 0.423101 O\n0.240592 0.155774 0.155774 O\n0.759408 0.844226 0.844226 O\n0.471780 0.364282 0.364282 O\n0.528220 0.635718 0.635718 O\n0.628801 0.295591 0.996070 O\n0.628801 0.996070 0.295591 O\n0.371199 0.704409 0.003930 O\n0.371199 0.003930 0.704409 O\n",
"nsites": 18,
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"elements": [
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"Hg",
"Se",
"O"
],
"chemical_system": "Cd-Hg-O-Se",
"density": 5.545083334954333,
"density_atomic": 0.06159132978106019,
"volume": 292.2489263340299,
"volume_molar": 9.777578729679991,
"formula_full": "Cd2 Hg2 Se2 O12",
"formula_reduced": "CdHgSeO6",
"formula_anonymous": "ABCD6",
"energy": -83.7361657,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.544000Z",
"spacegroup": 12
},
{
"id": "mp-1183643",
"created_at": "2022-09-04T14:40:56.961330Z",
"structure_string": "Cd1 Au3\n1.0\n-2.080267 2.080267 4.322384\n2.080267 -2.080267 4.322384\n2.080267 2.080267 -4.322384\nCd Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
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"density": 15.608990946797828,
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"formula_full": "Cd1 Au3",
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"energy": -11.24299924,
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"updated_at": "2021-11-28T01:35:00.258000Z",
"spacegroup": 139
},
{
"id": "mp-1211309",
"created_at": "2022-09-04T14:40:56.962392Z",
"structure_string": "Th8 B16 Ru16\n1.0\n6.466321 0.000000 0.000000\n0.000000 6.466321 0.000000\n-3.233161 -3.233161 13.968128\nTh B Ru\n8 16 16\ndirect\n0.125000 0.375000 0.250000 Th\n0.125000 0.875000 0.250000 Th\n0.125000 0.875000 0.750000 Th\n0.625000 0.375000 0.250000 Th\n0.625000 0.875000 0.750000 Th\n0.625000 0.875000 0.250000 Th\n0.625000 0.375000 0.750000 Th\n0.125000 0.375000 0.750000 Th\n0.415592 0.248402 0.559479 B\n0.143887 0.311077 0.559479 B\n0.561077 0.165592 0.059479 B\n0.334408 0.938923 0.940521 B\n0.834408 0.501598 0.940521 B\n0.498402 0.893887 0.059479 B\n0.606113 0.001598 0.940521 B\n0.106113 0.438923 0.940521 B\n0.188923 0.356113 0.440521 B\n0.688923 0.584408 0.440521 B\n0.251598 0.084408 0.440521 B\n0.751598 0.856113 0.440521 B\n0.915592 0.811077 0.559479 B\n0.643887 0.748402 0.559479 B\n0.998402 0.665592 0.059479 B\n0.061077 0.393887 0.059479 B\n0.513157 0.285829 0.430204 Ru\n0.917048 0.144375 0.430204 Ru\n0.394375 0.263157 0.930204 Ru\n0.236843 0.105625 0.069796 Ru\n0.736843 0.464171 0.069796 Ru\n0.535829 0.667048 0.930204 Ru\n0.832952 0.964171 0.069796 Ru\n0.332952 0.605625 0.069796 Ru\n0.355625 0.582952 0.569796 Ru\n0.855625 0.486843 0.569796 Ru\n0.214171 0.986843 0.569796 Ru\n0.714171 0.082952 0.569796 Ru\n0.013157 0.644375 0.430204 Ru\n0.417048 0.785829 0.430204 Ru\n0.035829 0.763157 0.930204 Ru\n0.894375 0.167048 0.930204 Ru\n",
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"elements": [
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],
"chemical_system": "B-Ru-Th",
"density": 10.367182323629851,
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"volume": 584.0536281211039,
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"formula_full": "Th8 B16 Ru16",
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"formula_anonymous": "AB2C2",
"energy": -314.52641162,
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"updated_at": "2021-11-28T01:35:00.479000Z",
"spacegroup": 142
},
{
"id": "mp-13499",
"created_at": "2022-09-04T14:40:56.965289Z",
"structure_string": "Ho4 Mg8\n1.0\n3.018597 -5.228364 0.000000\n3.018597 5.228364 0.000000\n0.000000 0.000000 9.775462\nHo Mg\n4 8\ndirect\n0.333333 0.666667 0.935854 Ho\n0.666667 0.333333 0.435854 Ho\n0.666667 0.333333 0.064146 Ho\n0.333333 0.666667 0.564146 Ho\n0.828958 0.657917 0.750000 Mg\n0.171042 0.828958 0.250000 Mg\n0.657917 0.828958 0.250000 Mg\n0.342083 0.171042 0.750000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.171042 0.342083 0.250000 Mg\n0.828958 0.171042 0.750000 Mg\n",
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"elements": [
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],
"chemical_system": "Ho-Mg",
"density": 4.596748454817636,
"density_atomic": 0.038890453441472836,
"volume": 308.5590148250414,
"volume_molar": 15.484881833694384,
"formula_full": "Ho4 Mg8",
"formula_reduced": "HoMg2",
"formula_anonymous": "AB2",
"energy": -31.824317279999995,
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"updated_at": "2021-11-28T01:35:23.756000Z",
"spacegroup": 194
},
{
"id": "mp-1195490",
"created_at": "2022-09-04T14:40:56.967276Z",
"structure_string": "Ni4 H128 C16 S8 N8 O64\n1.0\n8.948168 0.000000 0.000000\n0.000000 13.306771 0.000000\n0.000000 0.000000 17.102624\nNi H C S N O\n4 128 16 8 8 64\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 -0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.346750 0.420474 0.121444 H\n0.846750 0.079526 0.878556 H\n0.653250 0.920474 0.378556 H\n0.153250 0.579526 0.621444 H\n0.653250 0.579526 0.878556 H\n0.153250 0.920474 0.121444 H\n0.346750 0.079526 0.621444 H\n0.846750 0.420474 0.378556 H\n0.524202 0.401541 0.132003 H\n0.024202 0.098459 0.867997 H\n0.475798 0.901541 0.367997 H\n0.975798 0.598459 0.632003 H\n0.475798 0.598459 0.867997 H\n0.975798 0.901541 0.132003 H\n0.524202 0.098459 0.632003 H\n0.024202 0.401541 0.367997 H\n0.586218 0.660881 0.081448 H\n0.086218 0.839119 0.918552 H\n0.413782 0.160881 0.418552 H\n0.913782 0.339119 0.581448 H\n0.413782 0.339119 0.918552 H\n0.913782 0.160881 0.081448 H\n0.586218 0.839119 0.581448 H\n0.086218 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"formula_full": "Ni4 H128 C16 S8 N8 O64",
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