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{
"id": "mp-780860",
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{
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"structure_string": "Mg4 Ni4 As4 O20\n1.0\n5.804870 0.000000 0.000000\n0.000000 7.487950 0.000000\n0.000000 0.000000 8.385389\nMg Ni As O\n4 4 4 20\ndirect\n0.027135 0.833678 0.679316 Mg\n0.472865 0.166322 0.179316 Mg\n0.972865 0.333678 0.820684 Mg\n0.527135 0.666322 0.320684 Mg\n0.256764 0.755817 0.998523 Ni\n0.243236 0.244183 0.498523 Ni\n0.743236 0.255817 0.501477 Ni\n0.756764 0.744183 0.001477 Ni\n0.477891 0.111109 0.820550 As\n0.022109 0.888891 0.320550 As\n0.522109 0.611109 0.679450 As\n0.977891 0.388891 0.179450 As\n0.514244 0.921293 0.934016 O\n0.985756 0.078707 0.434016 O\n0.485756 0.421293 0.565984 O\n0.014244 0.578707 0.065984 O\n0.405617 0.268437 0.957062 O\n0.094383 0.731563 0.457062 O\n0.594383 0.768437 0.542938 O\n0.905617 0.231563 0.042938 O\n0.734290 0.146912 0.722296 O\n0.765710 0.853088 0.222296 O\n0.265710 0.646912 0.777704 O\n0.234290 0.353088 0.277704 O\n0.241201 0.090344 0.697116 O\n0.258799 0.909656 0.197116 O\n0.758799 0.590344 0.802884 O\n0.741201 0.409656 0.302884 O\n0.999312 0.872659 0.916272 O\n0.500688 0.127341 0.416272 O\n0.000688 0.372659 0.583728 O\n0.499312 0.627341 0.083728 O\n",
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"formula_full": "Mg4 Ni4 As4 O20",
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"spacegroup": 19
},
{
"id": "mp-19377",
"created_at": "2022-09-04T14:41:26.973272Z",
"structure_string": "Li2 La4 Mo2 O12\n1.0\n5.795141 0.000000 0.000000\n0.000000 5.631778 0.000000\n0.000000 5.468949 8.038346\nLi La Mo O\n2 4 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.941544 0.766753 0.743938 La\n0.441544 0.233247 0.756062 La\n0.558456 0.766753 0.243938 La\n0.058456 0.233247 0.256062 La\n0.500000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.779053 0.268331 0.052750 O\n0.720947 0.268331 0.552750 O\n0.220947 0.731669 0.947250 O\n0.279053 0.731669 0.447250 O\n0.188499 0.156273 0.549104 O\n0.467074 0.354398 0.243853 O\n0.811501 0.843727 0.450896 O\n0.311501 0.156273 0.049104 O\n0.688499 0.843727 0.950896 O\n0.532926 0.645602 0.756147 O\n0.032926 0.354398 0.743853 O\n0.967074 0.645602 0.256147 O\n",
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"formula_full": "Li2 La4 Mo2 O12",
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{
"id": "mp-1205875",
"created_at": "2022-09-04T14:41:26.989851Z",
"structure_string": "Ba2 In1 Re1 O6\n1.0\n0.000000 4.177181 4.177181\n4.177181 0.000000 4.177181\n4.177181 4.177181 0.000000\nBa In Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Re\n0.739005 0.260995 0.260995 O\n0.260995 0.739005 0.739005 O\n0.260995 0.739005 0.260995 O\n0.739005 0.260995 0.739005 O\n0.260995 0.260995 0.739005 O\n0.739005 0.739005 0.260995 O\n",
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"volume": 145.77393508636206,
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"formula_full": "Ba2 In1 Re1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -73.63354002,
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"spacegroup": 225
},
{
"id": "mp-1095955",
"created_at": "2022-09-04T14:41:27.000240Z",
"structure_string": "Ta2 Os1 Rh1\n1.0\n-4.620509 5.366199 7.604738\n4.620509 -5.366199 7.604738\n4.620509 5.366199 -7.604738\nTa Os Rh\n2 1 1\ndirect\n0.000000 0.252809 0.252809 Ta\n0.000000 0.747191 0.747191 Ta\n0.000000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Ta2 Os1 Rh1",
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},
{
"id": "mp-1183642",
"created_at": "2022-09-04T14:41:27.000389Z",
"structure_string": "Ca9 Si3 O15\n1.0\n3.577494 6.127279 0.000000\n-3.577494 6.127279 0.000000\n0.000000 4.000796 8.349120\nCa Si O\n9 3 15\ndirect\n0.528807 0.007526 0.014501 Ca\n0.007526 0.528807 0.014501 Ca\n0.712945 0.241602 0.294430 Ca\n0.241602 0.712945 0.294430 Ca\n0.257300 0.756208 0.653709 Ca\n0.756208 0.257300 0.653709 Ca\n0.549871 0.549871 0.953138 Ca\n0.683808 0.683808 0.351527 Ca\n0.270543 0.270543 0.706175 Ca\n0.791624 0.791624 0.644680 Si\n0.214005 0.214005 0.351195 Si\n0.998801 0.998801 0.009146 Si\n0.608107 0.983415 0.745225 O\n0.881003 0.881003 0.184831 O\n0.983415 0.608107 0.745225 O\n0.661526 0.661526 0.627334 O\n0.265103 0.893883 0.999471 O\n0.392671 0.392671 0.871167 O\n0.893883 0.265103 0.999471 O\n0.635406 0.635406 0.133618 O\n0.948334 0.948334 0.870046 O\n0.167156 0.167156 0.548564 O\n0.970411 0.349682 0.305203 O\n0.362532 0.362532 0.242895 O\n0.349682 0.970411 0.305203 O\n0.468682 0.468682 0.502356 O\n0.915479 0.915479 0.476860 O\n",
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],
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"density": 3.107351490773243,
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"volume": 366.0304947076026,
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"formula_full": "Ca9 Si3 O15",
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{
"id": "mp-1235137",
"created_at": "2022-09-04T14:41:27.001540Z",
"structure_string": "Ba2 Li1 Mn2 O6\n1.0\n5.817603 -0.045114 0.000000\n-2.948190 5.011352 0.000000\n0.000000 0.000000 5.266080\nBa Li Mn O\n2 1 2 6\ndirect\n0.670950 0.328437 0.250000 Ba\n0.314942 0.684697 0.750000 Ba\n0.348551 0.651604 0.250000 Li\n0.998077 0.001821 0.504940 Mn\n0.998077 0.001821 0.995060 Mn\n0.841274 0.711261 0.750000 O\n0.171053 0.829934 0.250000 O\n0.706296 0.838980 0.250000 O\n0.289195 0.160404 0.750000 O\n0.160305 0.293537 0.250000 O\n0.834613 0.164170 0.750000 O\n",
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{
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"structure_string": "Lu2 Ag1 Ir1\n1.0\n0.000000 3.445960 3.445960\n3.445960 0.000000 3.445960\n3.445960 3.445960 0.000000\nLu Ag Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Lu\n0.250000 0.250000 0.250000 Lu\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ir\n",
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{
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{
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{
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{
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"density_atomic": 0.04380858286094869,
"volume": 136.95946337831543,
"volume_molar": 13.746486114638012,
"formula_full": "Mo2 Se4",
"formula_reduced": "MoSe2",
"formula_anonymous": "AB2",
"energy": -41.58633647,
"energy_per_atom": -6.9310560783333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.69833647,
"band_gap": 1.2543999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.78e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.766000Z",
"spacegroup": 194
}
]
}