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{
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{
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{
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{
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{
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"structure_string": "Ca2 Mn4 O10\n1.0\n3.706764 0.000000 0.000000\n0.000000 5.491890 0.000000\n0.000000 0.000000 10.379827\nCa Mn O\n2 4 10\ndirect\n0.500000 0.538480 0.130671 Ca\n0.500000 0.461520 0.630671 Ca\n0.000000 0.010279 0.637250 Mn\n0.000000 0.465620 0.366583 Mn\n0.000000 0.989721 0.137250 Mn\n0.000000 0.534380 0.866583 Mn\n0.000000 0.294218 0.523112 O\n0.000000 0.777628 0.273328 O\n0.000000 0.309379 0.208178 O\n0.000000 0.222372 0.773328 O\n0.500000 0.033328 0.101507 O\n0.500000 0.481056 0.888139 O\n0.000000 0.690621 0.708178 O\n0.500000 0.966672 0.601507 O\n0.000000 0.705782 0.023112 O\n0.500000 0.518944 0.388139 O\n",
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{
"id": "mp-1221428",
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"structure_string": "Na4 Al4 B4 O14\n1.0\n4.206199 2.444394 0.000000\n-4.206199 2.444394 0.000000\n0.000000 0.023544 15.574833\nNa Al B O\n4 4 4 14\ndirect\n0.998197 0.998916 0.500011 Na\n0.998916 0.998197 0.000011 Na\n0.004121 0.007539 0.250003 Na\n0.007539 0.004121 0.750003 Na\n0.322387 0.661003 0.861114 Al\n0.661003 0.322387 0.361114 Al\n0.662926 0.323025 0.138892 Al\n0.323025 0.662926 0.638892 Al\n0.331711 0.663931 0.395865 B\n0.663931 0.331711 0.895865 B\n0.663545 0.331183 0.604141 B\n0.331183 0.663545 0.104141 B\n0.645944 0.290600 0.250005 O\n0.290600 0.645944 0.750005 O\n0.391962 0.354677 0.605432 O\n0.641540 0.036622 0.608073 O\n0.956648 0.601421 0.598814 O\n0.036622 0.641540 0.108073 O\n0.354677 0.391962 0.105432 O\n0.601421 0.956648 0.098814 O\n0.603762 0.640735 0.392261 O\n0.354676 0.957981 0.401250 O\n0.038264 0.392706 0.394140 O\n0.957981 0.354676 0.901250 O\n0.640735 0.603762 0.892261 O\n0.392706 0.038264 0.894140 O\n",
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{
"id": "mp-1220640",
"created_at": "2022-09-04T14:41:18.438208Z",
"structure_string": "Nd4 U2 Te10\n1.0\n4.406968 0.000000 0.000000\n0.000000 4.421187 0.000000\n0.000000 0.000000 26.891252\nNd U Te\n4 2 10\ndirect\n0.500000 0.500000 0.090224 Nd\n0.500000 0.500000 0.420859 Nd\n0.500000 0.500000 0.753166 Nd\n0.000000 0.000000 0.246984 Nd\n0.000000 0.000000 0.578143 U\n0.000000 0.000000 0.910192 U\n0.500000 0.500000 0.212998 Te\n0.500000 0.500000 0.547192 Te\n0.500000 0.500000 0.878066 Te\n0.000000 0.000000 0.123767 Te\n0.000000 0.000000 0.456055 Te\n0.000000 0.000000 0.789081 Te\n0.000000 0.500000 0.997085 Te\n0.000000 0.500000 0.333983 Te\n0.000000 0.500000 0.665150 Te\n0.500000 0.000000 0.997056 Te\n",
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{
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{
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"created_at": "2022-09-04T14:41:18.351350Z",
"structure_string": "Na12 Mg4 C8 Cl4 O24\n1.0\n0.000000 7.154218 7.154218\n7.154218 0.000000 7.154218\n7.154218 7.154218 0.000000\nNa Mg C Cl O\n12 4 8 4 24\ndirect\n0.984644 0.984644 0.515356 Na\n0.984644 0.515356 0.515356 Na\n0.515356 0.984644 0.515356 Na\n0.734644 0.265356 0.734644 Na\n0.515356 0.984644 0.984644 Na\n0.515356 0.515356 0.984644 Na\n0.734644 0.734644 0.265356 Na\n0.265356 0.734644 0.734644 Na\n0.984644 0.515356 0.984644 Na\n0.265356 0.734644 0.265356 Na\n0.265356 0.265356 0.734644 Na\n0.734644 0.265356 0.265356 Na\n0.125000 0.125000 0.625000 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.625000 0.125000 Mg\n0.277920 0.907360 0.907360 C\n0.907360 0.907360 0.907360 C\n0.907360 0.277920 0.907360 C\n0.342640 0.342640 0.342640 C\n0.342640 0.342640 0.972080 C\n0.342640 0.972080 0.342640 C\n0.907360 0.907360 0.277920 C\n0.972080 0.342640 0.342640 C\n0.625000 0.625000 0.125000 Cl\n0.125000 0.625000 0.625000 Cl\n0.625000 0.625000 0.625000 Cl\n0.625000 0.125000 0.625000 Cl\n0.758915 0.279880 0.980602 O\n0.279880 0.980602 0.758915 O\n0.491085 0.970120 0.269398 O\n0.980602 0.758915 0.980602 O\n0.491085 0.269398 0.269398 O\n0.269398 0.269398 0.491085 O\n0.269398 0.970120 0.269398 O\n0.269398 0.491085 0.269398 O\n0.980602 0.980602 0.758915 O\n0.269398 0.491085 0.970120 O\n0.269398 0.970120 0.491085 O\n0.970120 0.269398 0.491085 O\n0.970120 0.491085 0.269398 O\n0.758915 0.980602 0.980602 O\n0.980602 0.279880 0.758915 O\n0.970120 0.269398 0.269398 O\n0.269398 0.269398 0.970120 O\n0.980602 0.758915 0.279880 O\n0.758915 0.980602 0.279880 O\n0.279880 0.758915 0.980602 O\n0.279880 0.980602 0.980602 O\n0.491085 0.269398 0.970120 O\n0.980602 0.279880 0.980602 O\n0.980602 0.980602 0.279880 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Mg",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Mg-Na-O",
"density": 2.2560417495971814,
"density_atomic": 0.07100465785613981,
"volume": 732.3463216364689,
"volume_molar": 8.48133198839048,
"formula_full": "Na12 Mg4 C8 Cl4 O24",
"formula_reduced": "Na3MgC2ClO6",
"formula_anonymous": "ABC2D3E6",
"energy": -338.44515240000004,
"energy_per_atom": -6.5085606230769235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.5011524,
"band_gap": 3.8057,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0039182,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.672000Z",
"spacegroup": 227
},
{
"id": "mp-567386",
"created_at": "2022-09-04T14:41:18.357976Z",
"structure_string": "Cs4 Cd6 Te8\n1.0\n-3.444504 6.717053 7.892687\n3.444504 -6.717053 7.892687\n3.444504 6.717053 -7.892687\nCs Cd Te\n4 6 8\ndirect\n0.877279 0.731511 0.608790 Cs\n0.377279 0.768489 0.145768 Cs\n0.622721 0.231511 0.854232 Cs\n0.122721 0.268489 0.391210 Cs\n0.978017 0.250000 0.728017 Cd\n0.750000 0.750000 0.000000 Cd\n0.478017 0.750000 0.728017 Cd\n0.521983 0.250000 0.271983 Cd\n0.250000 0.250000 0.000000 Cd\n0.021983 0.750000 0.271983 Cd\n0.273707 0.918254 0.907241 Te\n0.226293 0.133534 0.644547 Te\n0.773707 0.866466 0.355453 Te\n0.011013 0.366466 0.092759 Te\n0.726293 0.081746 0.092759 Te\n0.511013 0.418254 0.644547 Te\n0.488987 0.581746 0.355453 Te\n0.988987 0.633534 0.907241 Te\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Cd",
"Te"
],
"chemical_system": "Cd-Cs-Te",
"density": 5.0624074289073775,
"density_atomic": 0.02464235245714304,
"volume": 730.4497422194108,
"volume_molar": 24.438173143061146,
"formula_full": "Cs4 Cd6 Te8",
"formula_reduced": "Cs2Cd3Te4",
"formula_anonymous": "A2B3C4",
"energy": -50.575798500000005,
"energy_per_atom": -2.8097665833333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.1997985,
"band_gap": 1.5586999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024732,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.518000Z",
"spacegroup": 72
}
]
}