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{
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"results": [
{
"id": "mp-1022588",
"created_at": "2022-09-04T14:40:38.371391Z",
"structure_string": "Mg12 Zn2 Bi2\n1.0\n5.304098 0.000000 0.000000\n0.000000 6.415510 0.000000\n0.000000 0.000000 10.823090\nMg Zn Bi\n12 2 2\ndirect\n0.500000 0.249437 0.583842 Mg\n0.500000 0.750563 0.583842 Mg\n0.000000 0.257216 0.416645 Mg\n0.000000 0.742784 0.416645 Mg\n0.000000 0.000000 0.668591 Mg\n0.000000 0.000000 0.164471 Mg\n0.500000 0.749437 0.083842 Mg\n0.500000 0.250563 0.083842 Mg\n0.000000 0.757216 0.916645 Mg\n0.000000 0.242784 0.916645 Mg\n0.000000 0.500000 0.168591 Mg\n0.000000 0.500000 0.664471 Mg\n0.500000 0.000000 0.832186 Zn\n0.500000 0.500000 0.332186 Zn\n0.500000 0.000000 0.333783 Bi\n0.500000 0.500000 0.833783 Bi\n",
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"spacegroup": 38
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{
"id": "mp-1024977",
"created_at": "2022-09-04T14:39:41.885442Z",
"structure_string": "Yb1 Ni4 Au1\n1.0\n0.000000 3.446176 3.446176\n3.446176 0.000000 3.446176\n3.446176 3.446176 0.000000\nYb Ni Au\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.625008 0.625008 0.625008 Ni\n0.625008 0.625008 0.124976 Ni\n0.625008 0.124976 0.625008 Ni\n0.124976 0.625008 0.625008 Ni\n0.000000 0.000000 0.000000 Au\n",
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"elements": [
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"formula_reduced": "YbNi4Au",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:34:30.913000Z",
"spacegroup": 216
},
{
"id": "mp-1022640",
"created_at": "2022-09-04T14:41:13.477311Z",
"structure_string": "Mg12 Zn2 Cu2\n1.0\n4.837974 0.000000 0.000000\n0.000000 6.257051 0.000000\n0.000000 0.000000 10.344112\nMg Zn Cu\n12 2 2\ndirect\n0.500000 0.250266 0.585106 Mg\n0.500000 0.749734 0.585106 Mg\n0.000000 0.246305 0.411866 Mg\n0.000000 0.753695 0.411866 Mg\n0.000000 0.000000 0.669237 Mg\n0.000000 0.000000 0.171523 Mg\n0.500000 0.750266 0.085106 Mg\n0.500000 0.249734 0.085106 Mg\n0.000000 0.746305 0.911866 Mg\n0.000000 0.253695 0.911866 Mg\n0.000000 0.500000 0.169237 Mg\n0.000000 0.500000 0.671523 Mg\n0.500000 0.000000 0.832532 Zn\n0.500000 0.500000 0.332532 Zn\n0.500000 0.000000 0.332768 Cu\n0.500000 0.500000 0.832768 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Zn",
"Cu"
],
"chemical_system": "Cu-Mg-Zn",
"density": 2.914376630311087,
"density_atomic": 0.05109678126958321,
"volume": 313.131269767954,
"volume_molar": 11.785753643125947,
"formula_full": "Mg12 Zn2 Cu2",
"formula_reduced": "Mg6ZnCu",
"formula_anonymous": "ABC6",
"energy": -29.67131929,
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"updated_at": "2021-11-28T01:35:13.085000Z",
"spacegroup": 38
},
{
"id": "mp-867156",
"created_at": "2022-09-04T14:42:17.038855Z",
"structure_string": "Sc1 Ga1 Ru2\n1.0\n0.000000 3.123551 3.123551\n3.123551 0.000000 3.123551\n3.123551 3.123551 0.000000\nSc Ga Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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"Ga",
"Ru"
],
"chemical_system": "Ga-Ru-Sc",
"density": 8.631462659305052,
"density_atomic": 0.06562724780392161,
"volume": 60.9502932676841,
"volume_molar": 9.176281135531852,
"formula_full": "Sc1 Ga1 Ru2",
"formula_reduced": "ScGaRu2",
"formula_anonymous": "ABC2",
"energy": -29.67184937,
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"updated_at": "2021-11-28T01:35:35.065000Z",
"spacegroup": 225
},
{
"id": "mp-1226625",
"created_at": "2022-09-04T14:39:28.411727Z",
"structure_string": "Ce1 Cu1 Si2 Pd1\n1.0\n-2.054497 2.054497 5.039467\n2.054497 -2.054497 5.039467\n2.054497 2.054497 -5.039467\nCe Cu Si Pd\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Cu\n0.617259 0.617259 0.000000 Si\n0.382741 0.382741 0.000000 Si\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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"Cu",
"Si",
"Pd"
],
"chemical_system": "Ce-Cu-Pd-Si",
"density": 7.1478374619761755,
"density_atomic": 0.05876441058571152,
"volume": 85.08551264556958,
"volume_molar": 10.2479386757676,
"formula_full": "Ce1 Cu1 Si2 Pd1",
"formula_reduced": "CeCuSi2Pd",
"formula_anonymous": "ABCD2",
"energy": -29.67317401,
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"updated_at": "2021-11-28T01:34:42.328000Z",
"spacegroup": 119
},
{
"id": "mp-631452",
"created_at": "2022-09-04T14:40:18.276325Z",
"structure_string": "Nb1 Cr1 W1\n1.0\n0.000000 3.042341 3.042341\n3.042341 0.000000 3.042341\n3.042341 3.042341 0.000000\nNb Cr W\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.250000 Cr\n0.500000 0.500000 0.500000 W\n",
"nsites": 3,
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"elements": [
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"Cr",
"W"
],
"chemical_system": "Cr-Nb-W",
"density": 9.69284478360708,
"density_atomic": 0.05326814685332323,
"volume": 56.31883549958411,
"volume_molar": 11.305331827259348,
"formula_full": "Nb1 Cr1 W1",
"formula_reduced": "NbCrW",
"formula_anonymous": "ABC",
"energy": -29.67320405,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.797000Z",
"spacegroup": 216
},
{
"id": "mp-1210859",
"created_at": "2022-09-04T14:40:19.015982Z",
"structure_string": "Li1 Ti1 S2 O1\n1.0\n7.626079 -1.685247 0.000000\n7.626079 1.685247 0.000000\n7.253665 0.000000 2.895079\nLi Ti S O\n1 1 2 1\ndirect\n0.668464 0.668464 0.668464 Li\n0.834020 0.834020 0.834020 Ti\n0.436800 0.436800 0.436800 S\n0.229870 0.229870 0.229870 S\n0.000850 0.000850 0.000850 O\n",
"nsites": 5,
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"elements": [
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"Ti",
"S",
"O"
],
"chemical_system": "Li-O-S-Ti",
"density": 3.011106788035042,
"density_atomic": 0.06719156040951207,
"volume": 74.41410750883779,
"volume_molar": 8.962644598959882,
"formula_full": "Li1 Ti1 S2 O1",
"formula_reduced": "LiTiS2O",
"formula_anonymous": "ABCD2",
"energy": -29.67497619,
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"updated_at": "2021-11-28T01:35:00.784000Z",
"spacegroup": 160
},
{
"id": "mp-1221968",
"created_at": "2022-09-04T14:47:16.136281Z",
"structure_string": "Mg1 Zn3 S4\n1.0\n1.817009 6.015605 0.000000\n-1.817009 6.015605 0.000000\n0.000000 1.090408 6.191406\nMg Zn S\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.249313 0.249313 0.251010 Zn\n0.500000 0.500000 0.500000 Zn\n0.750687 0.750687 0.748990 Zn\n0.873958 0.873958 0.379995 S\n0.126042 0.126042 0.620005 S\n0.372156 0.372156 0.872244 S\n0.627844 0.627844 0.127756 S\n",
"nsites": 8,
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"elements": [
"Mg",
"Zn",
"S"
],
"chemical_system": "Mg-S-Zn",
"density": 4.279173971601614,
"density_atomic": 0.05910637400495115,
"volume": 135.34919261550144,
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"formula_full": "Mg1 Zn3 S4",
"formula_reduced": "MgZn3S4",
"formula_anonymous": "AB3C4",
"energy": -29.67554308,
"energy_per_atom": -3.709442885,
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"updated_at": "2021-11-28T01:38:00.540000Z",
"spacegroup": 12
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{
"id": "mp-1565",
"created_at": "2022-09-04T14:39:25.393698Z",
"structure_string": "Zr1 O2\n1.0\n0.000000 2.574983 2.574983\n2.574983 0.000000 2.574983\n2.574983 2.574983 0.000000\nZr O\n1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 3,
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"density": 5.9922107078822,
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"volume": 34.14704243071504,
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"formula_full": "Zr1 O2",
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"updated_at": "2021-11-28T01:34:25.643000Z",
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{
"id": "mp-862769",
"created_at": "2022-09-04T14:40:01.866918Z",
"structure_string": "Rb2 Ge6\n1.0\n3.756457 -6.506374 0.000000\n3.756457 6.506374 0.000000\n0.000000 0.000000 4.947765\nRb Ge\n2 6\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.117582 0.235164 0.250000 Ge\n0.764836 0.882418 0.250000 Ge\n0.117582 0.882418 0.250000 Ge\n0.882418 0.764836 0.750000 Ge\n0.235164 0.117582 0.750000 Ge\n0.882418 0.117582 0.750000 Ge\n",
"nsites": 8,
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"volume": 241.8557992672068,
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"formula_full": "Rb2 Ge6",
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"updated_at": "2021-11-28T01:34:46.818000Z",
"spacegroup": 194
},
{
"id": "mp-1018117",
"created_at": "2022-09-04T14:47:17.390395Z",
"structure_string": "Ce2 Rh2\n1.0\n1.927367 -5.661466 0.000000\n1.927367 5.661466 0.000000\n0.000000 0.000000 4.035220\nCe Rh\n2 2\ndirect\n0.862987 0.137013 0.750000 Ce\n0.137013 0.862987 0.250000 Ce\n0.597156 0.402844 0.750000 Rh\n0.402844 0.597156 0.250000 Rh\n",
"nsites": 4,
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"density": 9.165016578153757,
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"volume": 88.06240366998314,
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"formula_full": "Ce2 Rh2",
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"energy": -29.67798436,
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"updated_at": "2021-11-28T01:37:59.683000Z",
"spacegroup": 63
},
{
"id": "mp-571266",
"created_at": "2022-09-04T14:47:03.759145Z",
"structure_string": "Ga2 Cl6\n1.0\n7.116952 0.000000 0.000000\n-3.246926 6.397506 0.000000\n-3.211623 -1.906079 6.262968\nGa Cl\n2 6\ndirect\n0.931046 0.848089 0.779812 Ga\n0.068954 0.151911 0.220188 Ga\n0.345097 0.171604 0.517398 Cl\n0.789022 0.785279 0.019183 Cl\n0.118520 0.680975 0.803443 Cl\n0.654903 0.828396 0.482602 Cl\n0.210978 0.214721 0.980817 Cl\n0.881480 0.319025 0.196557 Cl\n",
"nsites": 8,
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"elements": [
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"density": 2.0507330196534626,
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"volume": 285.1575871875024,
"volume_molar": 21.465739110313894,
"formula_full": "Ga2 Cl6",
"formula_reduced": "GaCl3",
"formula_anonymous": "AB3",
"energy": -29.67856989,
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"updated_at": "2021-11-28T01:37:53.546000Z",
"spacegroup": 2
}
]
}