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{
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"results": [
{
"id": "mp-1017242",
"created_at": "2022-09-04T14:42:41.708231Z",
"structure_string": "Na2 Mg12 Bi2\n1.0\n5.209996 0.000000 0.000000\n0.000000 6.643530 0.000000\n0.000000 0.000000 11.421268\nNa Mg Bi\n2 12 2\ndirect\n0.000000 0.500000 0.334946 Na\n0.000000 0.000000 0.834946 Na\n0.000000 0.243562 0.079771 Mg\n0.000000 0.756438 0.079771 Mg\n0.000000 0.500000 0.835639 Mg\n0.500000 0.254815 0.917710 Mg\n0.500000 0.745185 0.917710 Mg\n0.500000 0.500000 0.667403 Mg\n0.000000 0.743562 0.579771 Mg\n0.000000 0.256438 0.579771 Mg\n0.000000 0.000000 0.335639 Mg\n0.500000 0.754815 0.417710 Mg\n0.500000 0.245185 0.417710 Mg\n0.500000 0.000000 0.167403 Mg\n0.500000 0.500000 0.167050 Bi\n0.500000 0.000000 0.667050 Bi\n",
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"spacegroup": 38
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{
"id": "mp-1095154",
"created_at": "2022-09-04T14:40:14.459151Z",
"structure_string": "Sm3 Mg3 Ag3\n1.0\n3.864093 -6.692805 0.000000\n3.864093 6.692805 0.000000\n0.000000 0.000000 4.314463\nSm Mg Ag\n3 3 3\ndirect\n0.000000 0.414507 0.500000 Sm\n0.585493 0.585493 0.500000 Sm\n0.414507 0.000000 0.500000 Sm\n0.000000 0.757460 0.000000 Mg\n0.242540 0.242540 0.000000 Mg\n0.757460 0.000000 0.000000 Mg\n0.333333 0.666667 0.000000 Ag\n0.666667 0.333333 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n",
"nsites": 9,
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"elements": [
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"volume": 223.1580134250637,
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"formula_full": "Sm3 Mg3 Ag3",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:52.752000Z",
"spacegroup": 189
},
{
"id": "mp-982739",
"created_at": "2022-09-04T14:44:14.969642Z",
"structure_string": "Tm1 Hf1 Co2\n1.0\n0.000000 3.217076 3.217076\n3.217076 0.000000 3.217076\n3.217076 3.217076 0.000000\nTm Hf Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Hf\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
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"elements": [
"Tm",
"Hf",
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],
"chemical_system": "Co-Hf-Tm",
"density": 11.60270948599077,
"density_atomic": 0.06006839574766421,
"volume": 66.59075792207322,
"volume_molar": 10.025472938045253,
"formula_full": "Tm1 Hf1 Co2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:36.705000Z",
"spacegroup": 225
},
{
"id": "mp-626708",
"created_at": "2022-09-04T14:47:13.168701Z",
"structure_string": "Co1 H2 O2\n1.0\n3.075284 0.000000 0.000000\n1.481483 2.902814 0.000000\n0.626346 0.600757 4.960750\nCo H O\n1 2 2\ndirect\n0.032940 0.969534 0.966167 Co\n0.432037 0.442179 0.572668 H\n0.485426 0.951485 0.354774 H\n0.396377 0.362727 0.768347 O\n0.589317 0.738527 0.219241 O\n",
"nsites": 5,
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"elements": [
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"H",
"O"
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"chemical_system": "Co-H-O",
"density": 3.4852728564451785,
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"volume": 44.28450338099984,
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"formula_full": "Co1 H2 O2",
"formula_reduced": "Co(HO)2",
"formula_anonymous": "AB2C2",
"energy": -29.846530820000005,
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"updated_at": "2021-11-28T01:37:54.064000Z",
"spacegroup": 1
},
{
"id": "mp-1027994",
"created_at": "2022-09-04T14:42:20.453874Z",
"structure_string": "Mg14 Zn1 Co1\n1.0\n6.262237 -0.000000 0.000000\n-3.131118 5.423255 -0.000000\n-0.000000 -0.000000 9.746402\nMg Zn Co\n14 1 1\ndirect\n0.166805 0.833402 0.125000 Mg\n0.165310 0.832655 0.625000 Mg\n0.666598 0.333195 0.125000 Mg\n0.667345 0.334690 0.625000 Mg\n0.666598 0.833402 0.125000 Mg\n0.667345 0.832655 0.625000 Mg\n0.324774 0.175226 0.380934 Mg\n0.324774 0.175226 0.869066 Mg\n0.324774 0.649550 0.380934 Mg\n0.324774 0.649550 0.869066 Mg\n0.850450 0.175226 0.380934 Mg\n0.850450 0.175226 0.869066 Mg\n0.833333 0.666667 0.372519 Mg\n0.833333 0.666667 0.877481 Mg\n0.166667 0.333333 0.125000 Zn\n0.166667 0.333333 0.625000 Co\n",
"nsites": 16,
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"elements": [
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"Zn",
"Co"
],
"chemical_system": "Co-Mg-Zn",
"density": 2.33080454781115,
"density_atomic": 0.04833771726828681,
"volume": 331.00445995817034,
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"formula_full": "Mg14 Zn1 Co1",
"formula_reduced": "Mg14ZnCo",
"formula_anonymous": "ABC14",
"energy": -29.84738743,
"energy_per_atom": -1.865461714375,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.254000Z",
"spacegroup": 187
},
{
"id": "mp-1216675",
"created_at": "2022-09-04T14:46:35.216317Z",
"structure_string": "Ti1 Mo2\n1.0\n0.000000 2.300678 6.647660\n1.577676 0.000000 6.647660\n1.577676 2.300678 0.000000\nTi Mo\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.331584 0.331584 0.668416 Mo\n0.668416 0.668416 0.331584 Mo\n",
"nsites": 3,
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"elements": [
"Ti",
"Mo"
],
"chemical_system": "Mo-Ti",
"density": 8.249541766606878,
"density_atomic": 0.06216540987938202,
"volume": 48.258348265069344,
"volume_molar": 9.687285536578313,
"formula_full": "Ti1 Mo2",
"formula_reduced": "TiMo2",
"formula_anonymous": "AB2",
"energy": -29.850115010000003,
"energy_per_atom": -9.950038336666667,
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"updated_at": "2021-11-28T01:37:36.548000Z",
"spacegroup": 69
},
{
"id": "mp-1078420",
"created_at": "2022-09-04T14:44:24.479907Z",
"structure_string": "Zn1 Cu2 Ge1 Te4\n1.0\n-3.062065 3.062065 6.088418\n3.062065 -3.062065 6.088418\n3.062065 3.062065 -6.088418\nZn Cu Ge Te\n1 2 1 4\ndirect\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.122911 0.113198 0.488732 Te\n0.624466 0.634179 0.511268 Te\n0.365821 0.877089 0.990287 Te\n0.886802 0.375534 0.009713 Te\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Ge",
"Te"
],
"chemical_system": "Cu-Ge-Te-Zn",
"density": 5.639759653596719,
"density_atomic": 0.03503456451510913,
"volume": 228.34592382473858,
"volume_molar": 17.189141190560168,
"formula_full": "Zn1 Cu2 Ge1 Te4",
"formula_reduced": "ZnCu2GeTe4",
"formula_anonymous": "ABC2D4",
"energy": -29.85057215,
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"updated_at": "2021-11-28T01:36:42.485000Z",
"spacegroup": 82
},
{
"id": "mp-1112788",
"created_at": "2022-09-04T14:39:21.857937Z",
"structure_string": "Cs2 K1 Au1 Br6\n1.0\n0.000000 5.837878 5.837878\n5.837878 0.000000 5.837878\n5.837878 5.837878 0.000000\nCs K Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Au\n0.770982 0.229018 0.229018 Br\n0.229018 0.229018 0.770982 Br\n0.229018 0.770982 0.770982 Br\n0.229018 0.770982 0.229018 Br\n0.770982 0.229018 0.770982 Br\n0.770982 0.770982 0.229018 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"K",
"Au",
"Br"
],
"chemical_system": "Au-Br-Cs-K",
"density": 4.095017438381558,
"density_atomic": 0.025130721641506735,
"volume": 397.9193332627451,
"volume_molar": 23.96326236033601,
"formula_full": "Cs2 K1 Au1 Br6",
"formula_reduced": "Cs2KAuBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.85151038,
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"updated_at": "2021-11-28T01:34:29.518000Z",
"spacegroup": 225
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{
"id": "mp-1186944",
"created_at": "2022-09-04T14:39:45.101550Z",
"structure_string": "Sc2 Co1 Rh1\n1.0\n0.000000 3.188632 3.188632\n3.188632 0.000000 3.188632\n3.188632 3.188632 0.000000\nSc Co Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Rh\n",
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"density": 6.447276200331882,
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{
"id": "mp-2606",
"created_at": "2022-09-04T14:43:22.742030Z",
"structure_string": "Ba1 Pd5\n1.0\n2.803537 -4.855868 0.000000\n2.803537 4.855868 0.000000\n0.000000 0.000000 4.421102\nBa Pd\n1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.500000 Pd\n",
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"volume": 120.37427793597912,
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"formula_full": "Ba1 Pd5",
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{
"id": "mp-545",
"created_at": "2022-09-04T14:41:32.371383Z",
"structure_string": "Ti2 S2\n1.0\n1.662039 -2.878736 0.000000\n1.662039 2.878736 0.000000\n0.000000 0.000000 6.403449\nTi S\n2 2\ndirect\n0.333333 0.666667 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.000000 S\n0.000000 0.000000 0.500000 S\n",
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"volume": 61.275519208836855,
"volume_molar": 9.225245045442485,
"formula_full": "Ti2 S2",
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"updated_at": "2021-11-28T01:35:30.481000Z",
"spacegroup": 194
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{
"id": "mp-1111585",
"created_at": "2022-09-04T14:39:32.615814Z",
"structure_string": "K2 Tl1 Au1 Br6\n1.0\n0.000000 5.606138 5.606138\n5.606138 0.000000 5.606138\n5.606138 5.606138 0.000000\nK Tl Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Au\n0.742522 0.257478 0.257478 Br\n0.257478 0.257478 0.742522 Br\n0.257478 0.742522 0.742522 Br\n0.257478 0.742522 0.257478 Br\n0.742522 0.257478 0.742522 Br\n0.742522 0.742522 0.257478 Br\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.028377795326264683,
"volume": 352.3881924239772,
"volume_molar": 21.221312969391562,
"formula_full": "K2 Tl1 Au1 Br6",
"formula_reduced": "K2TlAuBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.85899353,
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"updated_at": "2021-11-28T01:34:26.851000Z",
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}
]
}