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{
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{
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{
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{
"id": "mp-1028668",
"created_at": "2022-09-04T14:47:24.242902Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n1.654297 -2.865326 0.000000\n1.654297 2.865326 0.000000\n0.000000 0.000000 37.662620\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.000000 0.000000 0.708636 Te\n0.000000 0.000000 0.606439 Te\n0.000000 0.000000 0.469642 Mo\n0.000000 0.000000 0.093923 W\n0.333333 0.666667 0.281800 W\n0.333333 0.666667 0.657568 W\n0.333333 0.666667 0.049078 Se\n0.333333 0.666667 0.138769 Se\n0.000000 0.000000 0.322515 S\n0.333333 0.666667 0.429103 S\n0.333333 0.666667 0.510189 S\n0.000000 0.000000 0.241084 S\n",
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{
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{
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{
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"created_at": "2022-09-04T14:48:10.023237Z",
"structure_string": "Ce2 W4 O16\n1.0\n4.148557 6.074245 0.000000\n-4.148557 6.074245 0.000000\n0.000000 4.238076 6.683575\nCe W O\n2 4 16\ndirect\n0.965094 0.034906 0.250000 Ce\n0.034906 0.965094 0.750000 Ce\n0.493506 0.938896 0.231708 W\n0.938896 0.493506 0.731708 W\n0.061104 0.506494 0.268292 W\n0.506494 0.061104 0.768292 W\n0.590486 0.673896 0.324719 O\n0.219595 0.978183 0.415066 O\n0.949447 0.360336 0.214027 O\n0.323972 0.987781 0.059307 O\n0.673896 0.590486 0.824719 O\n0.978183 0.219595 0.915066 O\n0.360336 0.949447 0.714027 O\n0.987781 0.323972 0.559307 O\n0.012219 0.676028 0.440693 O\n0.639664 0.050553 0.285973 O\n0.021817 0.780405 0.084934 O\n0.326104 0.409514 0.175281 O\n0.676028 0.012219 0.940693 O\n0.050553 0.639664 0.785973 O\n0.780405 0.021817 0.584934 O\n0.409514 0.326104 0.675281 O\n",
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{
"id": "mp-650741",
"created_at": "2022-09-04T14:48:10.755061Z",
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{
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{
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"formula_full": "Ca4 Ta4 Sn2 O16",
"formula_reduced": "Ca2Ta2SnO8",
"formula_anonymous": "AB2C2D8",
"energy": -223.22365778,
"energy_per_atom": -8.585525299230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.23165778,
"band_gap": 2.7348,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.785000Z",
"spacegroup": 15
},
{
"id": "mp-1226127",
"created_at": "2022-09-04T14:43:56.044601Z",
"structure_string": "Cu12 Bi8 S16 Cl4\n1.0\n0.000000 0.000000 -4.036378\n0.000000 -10.403750 0.000000\n-20.921673 0.000000 0.000000\nCu Bi S Cl\n12 8 16 4\ndirect\n0.277042 0.772940 0.032763 Cu\n0.777042 0.227060 0.467237 Cu\n0.722958 0.727060 0.532763 Cu\n0.222958 0.272940 0.967237 Cu\n0.332823 0.372408 0.127610 Cu\n0.832823 0.627592 0.372390 Cu\n0.667177 0.127592 0.627610 Cu\n0.167177 0.872408 0.872390 Cu\n0.922693 0.485964 0.037688 Cu\n0.422693 0.514036 0.462312 Cu\n0.077307 0.014036 0.537688 Cu\n0.577307 0.985964 0.962312 Cu\n0.763373 0.058010 0.130366 Bi\n0.263373 0.941990 0.369634 Bi\n0.236627 0.441990 0.630366 Bi\n0.736627 0.558010 0.869634 Bi\n0.848924 0.642173 0.197184 Bi\n0.348924 0.357827 0.302816 Bi\n0.151076 0.857827 0.697184 Bi\n0.651076 0.142173 0.802816 Bi\n0.256849 0.588143 0.100925 S\n0.756849 0.411857 0.399075 S\n0.743151 0.911857 0.600925 S\n0.243151 0.088143 0.899075 S\n0.778428 0.880239 0.042398 S\n0.278428 0.119761 0.457602 S\n0.221572 0.619761 0.542398 S\n0.721572 0.380239 0.957602 S\n0.262660 0.189905 0.073744 S\n0.762660 0.810095 0.426256 S\n0.737340 0.310095 0.573744 S\n0.237340 0.689905 0.926256 S\n0.767093 0.387283 0.203895 S\n0.267093 0.612717 0.296105 S\n0.232907 0.112717 0.703895 S\n0.732907 0.887283 0.796105 S\n0.260653 0.888540 0.198577 Cl\n0.760653 0.111460 0.301422 Cl\n0.739347 0.611460 0.698577 Cl\n0.239347 0.388540 0.801423 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"S",
"Cl"
],
"chemical_system": "Bi-Cl-Cu-S",
"density": 5.838800159515357,
"density_atomic": 0.04552834288206292,
"volume": 878.5735976294241,
"volume_molar": 13.227234682359985,
"formula_full": "Cu12 Bi8 S16 Cl4",
"formula_reduced": "Cu3Bi2S4Cl",
"formula_anonymous": "AB2C3D4",
"energy": -177.95919601999998,
"energy_per_atom": -4.4489799004999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.45519602,
"band_gap": 0.8113000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.989000Z",
"spacegroup": 19
}
]
}