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{
"id": "mp-10089",
"created_at": "2022-09-04T14:45:58.785182Z",
"structure_string": "Ba10 Sb8\n1.0\n4.576931 -9.013712 0.000000\n4.576931 9.013712 0.000000\n0.000000 0.000000 9.197422\nBa Sb\n10 8\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.314550 0.022435 0.664206 Ba\n0.522435 0.814550 0.835794 Ba\n0.185450 0.477565 0.164206 Ba\n0.977565 0.685450 0.335794 Ba\n0.685450 0.977565 0.335794 Ba\n0.477565 0.185450 0.164206 Ba\n0.814550 0.522435 0.835794 Ba\n0.022435 0.314550 0.664206 Ba\n0.886821 0.886821 0.612905 Sb\n0.386821 0.386821 0.887095 Sb\n0.613179 0.613179 0.112905 Sb\n0.113179 0.113179 0.387095 Sb\n0.198138 0.801862 0.000000 Sb\n0.301862 0.698138 0.500000 Sb\n0.801862 0.198138 0.000000 Sb\n0.698138 0.301862 0.500000 Sb\n",
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"elements": [
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{
"id": "mp-1008881",
"created_at": "2022-09-04T14:44:09.857990Z",
"structure_string": "Mg1 Ni1 H1\n1.0\n3.088117 0.000000 0.000000\n0.000000 3.088117 0.000000\n0.000000 0.000000 3.257024\nMg Ni H\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 H\n",
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"formula_full": "Mg1 Ni1 H1",
"formula_reduced": "MgNiH",
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"updated_at": "2021-11-28T01:36:32.616000Z",
"spacegroup": 123
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{
"id": "mp-1008876",
"created_at": "2022-09-04T14:47:00.844015Z",
"structure_string": "Mn1 Co1 S1\n1.0\n0.000000 2.720000 2.720000\n2.720000 0.000000 2.720000\n2.720000 2.720000 0.000000\nMn Co S\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Co\n0.500000 0.500000 0.500000 S\n",
"nsites": 3,
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"elements": [
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"Co",
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],
"chemical_system": "Co-Mn-S",
"density": 6.021095870706779,
"density_atomic": 0.07453916904131892,
"volume": 40.24729600000001,
"volume_molar": 8.079162724046167,
"formula_full": "Mn1 Co1 S1",
"formula_reduced": "MnCoS",
"formula_anonymous": "ABC",
"energy": -21.0687368,
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"energy_uncorrected": -20.5657368,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.431000Z",
"spacegroup": 216
},
{
"id": "mp-1008875",
"created_at": "2022-09-04T14:45:30.986202Z",
"structure_string": "Mn2 Sb1\n1.0\n0.000000 3.003792 3.003792\n3.003792 0.000000 3.003792\n3.003792 3.003792 0.000000\nMn Sb\n2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Sb\n",
"nsites": 3,
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"elements": [
"Mn",
"Sb"
],
"chemical_system": "Mn-Sb",
"density": 7.096035154359545,
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"volume": 54.20502693580433,
"volume_molar": 10.881010070233504,
"formula_full": "Mn2 Sb1",
"formula_reduced": "Mn2Sb",
"formula_anonymous": "AB2",
"energy": -21.74181937,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:55.717000Z",
"spacegroup": 216
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{
"id": "mp-1008874",
"created_at": "2022-09-04T14:45:05.051191Z",
"structure_string": "Mn1 Co1 Te1\n1.0\n0.000000 2.932000 2.932000\n2.932000 0.000000 2.932000\n2.932000 2.932000 0.000000\nMn Co Te\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Co\n0.500000 0.500000 0.500000 Te\n",
"nsites": 3,
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"elements": [
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"Co",
"Te"
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"chemical_system": "Co-Mn-Te",
"density": 7.954128745466168,
"density_atomic": 0.05951128955760487,
"volume": 50.410603136,
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"formula_full": "Mn1 Co1 Te1",
"formula_reduced": "MnCoTe",
"formula_anonymous": "ABC",
"energy": -20.09640728,
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"is_stable": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:52.337000Z",
"spacegroup": 216
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{
"id": "mp-1008873",
"created_at": "2022-09-04T14:43:10.720369Z",
"structure_string": "Mn1 Co1 Se1\n1.0\n0.000000 2.813644 2.813644\n2.813644 0.000000 2.813644\n2.813644 2.813644 0.000000\nMn Co Se\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Co\n0.500000 0.500000 0.500000 Se\n",
"nsites": 3,
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"elements": [
"Mn",
"Co",
"Se"
],
"chemical_system": "Co-Mn-Se",
"density": 7.187685317554166,
"density_atomic": 0.06734166010007758,
"volume": 44.54894630666439,
"volume_molar": 8.942667512280503,
"formula_full": "Mn1 Co1 Se1",
"formula_reduced": "MnCoSe",
"formula_anonymous": "ABC",
"energy": -20.41991878,
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"energy_uncorrected": -19.94791878,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:01.039000Z",
"spacegroup": 216
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{
"id": "mp-1008872",
"created_at": "2022-09-04T14:41:09.116574Z",
"structure_string": "Mn1 Fe1 Te1\n1.0\n0.000000 2.923184 2.923184\n2.923184 0.000000 2.923184\n2.923184 2.923184 0.000000\nMn Fe Te\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Te\n",
"nsites": 3,
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"elements": [
"Mn",
"Fe",
"Te"
],
"chemical_system": "Fe-Mn-Te",
"density": 7.92366317652893,
"density_atomic": 0.06005135348494613,
"volume": 49.95724202539498,
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"formula_full": "Mn1 Fe1 Te1",
"formula_reduced": "MnFeTe",
"formula_anonymous": "ABC",
"energy": -21.10109941,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:11.786000Z",
"spacegroup": 216
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{
"id": "mp-1008867",
"created_at": "2022-09-04T14:45:27.969100Z",
"structure_string": "Na1 Cu1 O1\n1.0\n0.000000 2.675433 2.675433\n2.675433 0.000000 2.675433\n2.675433 2.675433 0.000000\nNa Cu O\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 O\n",
"nsites": 3,
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"elements": [
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"Cu",
"O"
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"density": 4.445388440960803,
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"volume": 38.30118707311081,
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"formula_full": "Na1 Cu1 O1",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:36:57.597000Z",
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{
"id": "mp-1008866",
"created_at": "2022-09-04T14:39:39.636634Z",
"structure_string": "Na1 Ag1 O1\n1.0\n0.000000 2.855181 2.855181\n2.855181 0.000000 2.855181\n2.855181 2.855181 0.000000\nNa Ag O\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ag\n0.250000 0.250000 0.250000 O\n",
"nsites": 3,
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"elements": [
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"Ag",
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"density": 5.238583989573788,
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"volume": 46.55120532435778,
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"formula_full": "Na1 Ag1 O1",
"formula_reduced": "NaAgO",
"formula_anonymous": "ABC",
"energy": -11.36780351,
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"updated_at": "2021-11-28T01:34:27.188000Z",
"spacegroup": 216
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{
"id": "mp-1008865",
"created_at": "2022-09-04T14:41:35.299909Z",
"structure_string": "Nd1 Cd2\n1.0\n2.556553 -4.428080 0.000000\n2.556553 4.428080 0.000000\n0.000000 0.000000 3.452303\nNd Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.666667 0.333333 0.500000 Cd\n0.333333 0.666667 0.500000 Cd\n",
"nsites": 3,
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"elements": [
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"density": 7.8404614092349,
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"volume": 78.16442911814114,
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{
"id": "mp-1008860",
"created_at": "2022-09-04T14:39:10.886019Z",
"structure_string": "Nb1 S2\n1.0\n-1.532846 1.532846 6.692899\n1.532846 -1.532846 6.692899\n1.532846 1.532846 -6.692899\nNb S\n1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.610593 0.610593 0.000000 S\n0.389407 0.389407 0.000000 S\n",
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{
"id": "mp-1008858",
"created_at": "2022-09-04T14:46:52.744978Z",
"structure_string": "Nd1 Bi1 Pd1\n1.0\n0.000000 3.433556 3.433556\n3.433556 0.000000 3.433556\n3.433556 3.433556 0.000000\nNd Bi Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Pd\n",
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"updated_at": "2021-11-28T01:37:43.056000Z",
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]
}