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{
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{
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{
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{
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{
"id": "mp-630923",
"created_at": "2022-09-04T14:47:57.807587Z",
"structure_string": "Ba6 Pb10\n1.0\n4.623866 -5.687105 0.000000\n4.623866 5.687105 0.000000\n0.000000 0.000000 11.603856\nBa Pb\n6 10\ndirect\n0.864333 0.864333 0.750000 Ba\n0.293343 0.706657 0.500000 Ba\n0.706657 0.293343 0.500000 Ba\n0.706657 0.293343 0.000000 Ba\n0.135667 0.135667 0.250000 Ba\n0.293343 0.706657 0.000000 Ba\n0.013883 0.415745 0.750000 Pb\n0.584255 0.986117 0.250000 Pb\n0.195528 0.195528 0.554230 Pb\n0.195528 0.195528 0.945770 Pb\n0.537853 0.537853 0.250000 Pb\n0.804472 0.804472 0.445770 Pb\n0.462147 0.462147 0.750000 Pb\n0.986117 0.584255 0.250000 Pb\n0.415745 0.013883 0.750000 Pb\n0.804472 0.804472 0.054230 Pb\n",
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{
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"structure_string": "Sm1 In3\n1.0\n4.680903 0.000000 0.000000\n0.000000 4.680903 0.000000\n0.000000 0.000000 4.680903\nSm In\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
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{
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"structure_string": "Li12 Ti4 O14\n1.0\n10.088784 0.000000 0.000000\n0.000000 10.088784 0.000000\n0.000000 0.000000 2.963241\nLi Ti O\n12 4 14\ndirect\n0.300160 0.107907 0.031752 Li\n0.085076 0.085076 0.535251 Li\n0.607907 0.199840 0.531752 Li\n0.107907 0.300160 0.031752 Li\n0.585076 0.414924 0.035251 Li\n0.800160 0.392093 0.531752 Li\n0.199840 0.607907 0.531752 Li\n0.414924 0.585076 0.035251 Li\n0.892093 0.699840 0.031752 Li\n0.392093 0.800160 0.531752 Li\n0.914924 0.914924 0.535251 Li\n0.699840 0.892093 0.031752 Li\n0.847102 0.152898 0.048147 Ti\n0.347102 0.347102 0.548147 Ti\n0.652898 0.652898 0.548147 Ti\n0.152898 0.847102 0.048147 Ti\n0.000000 0.000000 0.035221 O\n0.755478 0.053187 0.530117 O\n0.446813 0.255478 0.030117 O\n0.218311 0.218311 0.531779 O\n0.718311 0.281689 0.031779 O\n0.946813 0.244522 0.530117 O\n0.255478 0.446813 0.030117 O\n0.500000 0.500000 0.535221 O\n0.744522 0.553187 0.030117 O\n0.053187 0.755478 0.530117 O\n0.281689 0.718311 0.031779 O\n0.781689 0.781689 0.531779 O\n0.553187 0.744522 0.030117 O\n0.244522 0.946813 0.530117 O\n",
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{
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{
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"structure_string": "Ba6 Bi6 O17\n1.0\n-3.169017 4.347753 9.512677\n3.169017 -4.347753 9.512677\n3.169017 4.347753 -9.512677\nBa Bi O\n6 6 17\ndirect\n0.500000 0.000000 0.500000 Ba\n0.177607 0.677607 0.500000 Ba\n0.331918 0.331918 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.668082 0.668082 0.000000 Ba\n0.822393 0.322393 0.500000 Ba\n0.248188 0.500000 0.748188 Bi\n0.082796 0.834279 0.248517 Bi\n0.751812 0.500000 0.251812 Bi\n0.585762 0.834279 0.751483 Bi\n0.414238 0.165721 0.248517 Bi\n0.917204 0.165721 0.751483 Bi\n0.160945 0.669543 0.996453 O\n0.160945 0.164491 0.491402 O\n0.332453 0.832453 0.500000 O\n0.500000 0.500000 0.000000 O\n0.167561 0.167561 0.000000 O\n0.673090 0.669543 0.508598 O\n0.673090 0.164491 0.003547 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.326910 0.835509 0.996453 O\n0.326910 0.330457 0.491402 O\n0.832439 0.832439 0.000000 O\n0.667547 0.167547 0.500000 O\n0.000000 0.500000 0.000000 O\n0.839055 0.835509 0.508598 O\n0.839055 0.330457 0.003547 O\n0.000000 0.000000 0.500000 O\n",
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"volume": 93.53815301753899,
"volume_molar": 14.082498097550964,
"formula_full": "Er1 Tm1 Ag2",
"formula_reduced": "ErTmAg2",
"formula_anonymous": "ABC2",
"energy": -16.07874875,
"energy_per_atom": -4.0196871875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.07874875,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.022000Z",
"spacegroup": 225
},
{
"id": "mp-1022628",
"created_at": "2022-09-04T14:48:24.905553Z",
"structure_string": "Y2 Mg12 Sb2\n1.0\n5.088616 0.000000 0.000000\n0.000000 6.764228 0.000000\n0.000000 0.000000 11.278270\nY Mg Sb\n2 12 2\ndirect\n0.000000 0.500000 0.329528 Y\n0.000000 0.000000 0.829528 Y\n0.000000 0.242995 0.080562 Mg\n0.000000 0.757005 0.080562 Mg\n0.000000 0.500000 0.835372 Mg\n0.500000 0.263033 0.920403 Mg\n0.500000 0.736967 0.920403 Mg\n0.500000 0.500000 0.668063 Mg\n0.000000 0.742995 0.580562 Mg\n0.000000 0.257005 0.580562 Mg\n0.000000 0.000000 0.335372 Mg\n0.500000 0.763033 0.420403 Mg\n0.500000 0.236967 0.420403 Mg\n0.500000 0.000000 0.168063 Mg\n0.500000 0.500000 0.165107 Sb\n0.500000 0.000000 0.665107 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb-Y",
"density": 3.0498126918397683,
"density_atomic": 0.04121540562840353,
"volume": 388.2043560181202,
"volume_molar": 14.611382972414207,
"formula_full": "Y2 Mg12 Sb2",
"formula_reduced": "YMg6Sb",
"formula_anonymous": "ABC6",
"energy": -42.81334523,
"energy_per_atom": -2.675834076875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.42934523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:35.572000Z",
"spacegroup": 38
}
]
}