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{
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{
"id": "mp-1205916",
"created_at": "2022-09-04T14:42:10.409683Z",
"structure_string": "La2 Cd1 P2 O1\n1.0\n3.530454 0.000000 0.000000\n0.000000 3.530454 0.000000\n0.000000 0.000000 14.824638\nLa Cd P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.642494 La\n0.500000 0.500000 0.357506 La\n0.500000 0.500000 0.000000 Cd\n0.500000 0.500000 0.162607 P\n0.500000 0.500000 0.837393 P\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Th4 Ga2\n1.0\n-3.763198 3.763198 2.945870\n3.763198 -3.763198 2.945870\n3.763198 3.763198 -2.945870\nTh Ga\n4 2\ndirect\n0.658503 0.158503 0.817006 Th\n0.341497 0.841497 0.182994 Th\n0.841497 0.658503 0.500000 Th\n0.158503 0.341497 0.500000 Th\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n",
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{
"id": "mp-28944",
"created_at": "2022-09-04T14:42:06.082754Z",
"structure_string": "Bi2 Te2 Cl2\n1.0\n2.151496 -3.726501 0.000000\n2.151496 3.726501 0.000000\n0.000000 0.000000 14.141645\nBi Te Cl\n2 2 2\ndirect\n0.333333 0.666667 0.136471 Bi\n0.666667 0.333333 0.636471 Bi\n0.666667 0.333333 0.261304 Te\n0.333333 0.666667 0.761304 Te\n0.000000 0.000000 0.020324 Cl\n0.000000 0.000000 0.520324 Cl\n",
"nsites": 6,
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"Te",
"Cl"
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"chemical_system": "Bi-Cl-Te",
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"density_atomic": 0.026459372397762266,
"volume": 226.76274817869205,
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"formula_full": "Bi2 Te2 Cl2",
"formula_reduced": "BiTeCl",
"formula_anonymous": "ABC",
"energy": -23.41763474,
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"spacegroup": 186
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{
"id": "mp-890",
"created_at": "2022-09-04T14:42:11.062292Z",
"structure_string": "Nd2 Ir4\n1.0\n0.000000 3.848908 3.848908\n3.848908 0.000000 3.848908\n3.848908 3.848908 0.000000\nNd Ir\n2 4\ndirect\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Nd\n0.125000 0.625000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n",
"nsites": 6,
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"density": 15.396645196491725,
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"volume": 114.03616052331408,
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"formula_full": "Nd2 Ir4",
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"energy": -49.16605902,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:45.331000Z",
"spacegroup": 227
},
{
"id": "mp-1206726",
"created_at": "2022-09-04T14:42:01.320940Z",
"structure_string": "Tb2 Ag1 Sb3\n1.0\n10.262590 0.000000 0.000000\n0.000000 10.262590 0.000000\n0.000000 0.000000 38.551178\nTb Ag Sb\n2 1 3\ndirect\n0.500000 0.500000 0.241815 Tb\n0.500000 0.500000 0.758185 Tb\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.689723 Sb\n0.500000 0.500000 0.310277 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
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"volume": 4060.239115584887,
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"formula_full": "Tb2 Ag1 Sb3",
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"formula_anonymous": "AB2C3",
"energy": -11.42385959,
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"updated_at": "2021-11-28T01:35:41.612000Z",
"spacegroup": 123
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{
"id": "mp-977122",
"created_at": "2022-09-04T14:42:09.798342Z",
"structure_string": "Li5 Mg1\n1.0\n1.561705 -7.857905 0.000000\n1.561705 7.857905 0.000000\n0.000000 0.000000 4.978075\nLi Mg\n5 1\ndirect\n0.000833 0.999167 0.500000 Li\n0.666979 0.333021 0.500000 Li\n0.333584 0.666416 0.500000 Li\n0.555024 0.444976 0.000000 Li\n0.889088 0.110912 0.000000 Li\n0.221150 0.778850 0.000000 Mg\n",
"nsites": 6,
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"elements": [
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"Mg"
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"density": 0.8020057948320539,
"density_atomic": 0.049108203238265195,
"volume": 122.17917994044608,
"volume_molar": 12.263003659045578,
"formula_full": "Li5 Mg1",
"formula_reduced": "Li5Mg",
"formula_anonymous": "AB5",
"energy": -11.20629155,
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"updated_at": "2021-11-28T01:35:41.721000Z",
"spacegroup": 38
},
{
"id": "mp-1038955",
"created_at": "2022-09-04T14:42:08.035079Z",
"structure_string": "Ce2 Mg4\n1.0\n1.589836 6.647301 0.000000\n-1.589836 6.647301 0.000000\n0.000000 1.606266 7.243409\nCe Mg\n2 4\ndirect\n0.516333 0.516333 0.674267 Ce\n0.483667 0.483667 0.325733 Ce\n0.794104 0.794104 0.647815 Mg\n0.148700 0.148700 0.968929 Mg\n0.851300 0.851300 0.031071 Mg\n0.205896 0.205896 0.352185 Mg\n",
"nsites": 6,
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"volume": 153.09840833604298,
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"formula_full": "Ce2 Mg4",
"formula_reduced": "CeMg2",
"formula_anonymous": "AB2",
"energy": -18.21216624,
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"updated_at": "2021-11-28T01:35:33.121000Z",
"spacegroup": 12
},
{
"id": "mp-1206345",
"created_at": "2022-09-04T14:42:00.753955Z",
"structure_string": "In2 Fe2 Ni2\n1.0\n-2.203662 -3.816854 0.000000\n-2.203662 3.816854 0.000000\n0.000000 0.000000 -5.235822\nIn Fe Ni\n2 2 2\ndirect\n0.666667 0.333333 0.750000 In\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.250000 Fe\n0.333333 0.666667 0.750000 Fe\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
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"Ni"
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"density": 8.648176738254584,
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"volume": 88.07758534583377,
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"formula_full": "In2 Fe2 Ni2",
"formula_reduced": "InFeNi",
"formula_anonymous": "ABC",
"energy": -32.25854356,
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"updated_at": "2021-11-28T01:35:37.904000Z",
"spacegroup": 194
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{
"id": "mp-1077796",
"created_at": "2022-09-04T14:42:02.719661Z",
"structure_string": "La1 In1 Pt4\n1.0\n0.000000 3.878501 3.878501\n3.878501 0.000000 3.878501\n3.878501 3.878501 0.000000\nLa In Pt\n1 1 4\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 In\n0.624305 0.624305 0.127086 Pt\n0.624305 0.127086 0.624305 Pt\n0.127086 0.624305 0.624305 Pt\n0.624305 0.624305 0.624305 Pt\n",
"nsites": 6,
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"density": 14.71542788755683,
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"volume": 116.68679702984677,
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"formula_full": "La1 In1 Pt4",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:35:31.719000Z",
"spacegroup": 216
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{
"id": "mp-1215436",
"created_at": "2022-09-04T14:42:06.782057Z",
"structure_string": "Zn2 Fe1 S3\n1.0\n1.914673 -3.316311 0.000000\n1.914673 3.316311 0.000000\n0.000000 0.000000 9.453132\nZn Fe S\n2 1 3\ndirect\n0.666667 0.333333 0.333841 Zn\n0.333333 0.666667 0.667332 Zn\n0.000000 0.000000 0.000869 Fe\n0.000000 0.000000 0.247196 S\n0.666667 0.333333 0.583087 S\n0.333333 0.666667 0.917676 S\n",
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"volume": 120.04818059631319,
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"formula_full": "Zn2 Fe1 S3",
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"spacegroup": 156
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{
"id": "mp-774401",
"created_at": "2022-09-04T14:42:08.915292Z",
"structure_string": "Co1 Sb1 O4\n1.0\n-1.955624 1.955624 4.647448\n1.955624 -1.955624 4.647448\n1.955624 1.955624 -4.647448\nCo Sb O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.750000 0.250000 0.500000 Sb\n0.537193 0.037193 0.500000 O\n0.203258 0.203258 0.000000 O\n0.962807 0.462807 0.500000 O\n0.796742 0.796742 0.000000 O\n",
"nsites": 6,
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"volume": 71.09601312533212,
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"formula_full": "Co1 Sb1 O4",
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"energy": -40.1267547,
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"updated_at": "2021-11-28T01:35:33.335000Z",
"spacegroup": 119
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{
"id": "mp-8452",
"created_at": "2022-09-04T14:42:09.783071Z",
"structure_string": "Na2 Li2 S2\n1.0\n4.040416 0.000000 0.000000\n0.000000 4.040416 0.000000\n0.000000 0.000000 6.549497\nNa Li S\n2 2 2\ndirect\n0.500000 0.000000 0.648478 Na\n0.000000 0.500000 0.351522 Na\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.216452 S\n0.000000 0.500000 0.783548 S\n",
"nsites": 6,
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"volume": 106.9202860619059,
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"formula_full": "Na2 Li2 S2",
"formula_reduced": "NaLiS",
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"energy": -22.97829616,
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"updated_at": "2021-11-28T01:35:41.474000Z",
"spacegroup": 129
}
]
}