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{
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{
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"structure_string": "Mg1 Nb2 Te4 Cl10 O1\n1.0\n7.152375 -0.136488 0.242946\n2.304825 8.643862 1.340789\n-0.460711 -0.108482 9.663693\nMg Nb Te Cl O\n1 2 4 10 1\ndirect\n0.399356 0.696360 0.337946 Mg\n0.541681 0.616317 0.649466 Nb\n0.491711 0.338286 0.379318 Nb\n0.104556 0.966228 0.183532 Te\n0.060847 0.216385 0.962080 Te\n0.909982 0.819141 0.021654 Te\n0.814970 0.085319 0.830833 Te\n0.451515 0.195201 0.194416 Cl\n0.405687 0.468474 0.814433 Cl\n0.803198 0.197834 0.440762 Cl\n0.172483 0.529197 0.298623 Cl\n0.606461 0.521196 0.195324 Cl\n0.334989 0.205067 0.538497 Cl\n0.863247 0.472592 0.702478 Cl\n0.655619 0.781973 0.445935 Cl\n0.220466 0.778070 0.551444 Cl\n0.559010 0.810374 0.791885 Cl\n0.511630 0.494845 0.497086 O\n",
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{
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"updated_at": "2021-11-28T01:35:54.474000Z",
"spacegroup": 12
},
{
"id": "mp-1110901",
"created_at": "2022-09-04T14:42:51.190150Z",
"structure_string": "K2 Li1 Nd1 Br6\n1.0\n0.000000 5.599383 5.599383\n5.599383 0.000000 5.599383\n5.599383 5.599383 0.000000\nK Li Nd Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.743499 0.256501 0.256501 Br\n0.256501 0.256501 0.743499 Br\n0.256501 0.743499 0.743499 Br\n0.256501 0.743499 0.256501 Br\n0.743499 0.256501 0.743499 Br\n0.743499 0.743499 0.256501 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Nd",
"Br"
],
"chemical_system": "Br-K-Li-Nd",
"density": 3.3521580987102575,
"density_atomic": 0.028480622738348674,
"volume": 351.1159180706807,
"volume_molar": 21.14469481698267,
"formula_full": "K2 Li1 Nd1 Br6",
"formula_reduced": "K2LiNdBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.39086716,
"energy_per_atom": -3.939086716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.18686716,
"band_gap": 3.973,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.016000Z",
"spacegroup": 225
},
{
"id": "mp-17704",
"created_at": "2022-09-04T14:42:51.193396Z",
"structure_string": "Tm8 Si4 O20\n1.0\n6.693007 0.000000 0.000000\n0.000000 6.701297 0.000000\n0.000000 1.827453 8.973314\nTm Si O\n8 4 20\ndirect\n0.118270 0.271597 0.533931 Tm\n0.618270 0.228403 0.466069 Tm\n0.881730 0.728403 0.466069 Tm\n0.381730 0.771597 0.533931 Tm\n0.641547 0.005362 0.145812 Tm\n0.141547 0.494638 0.854188 Tm\n0.358453 0.994638 0.854188 Tm\n0.858453 0.505362 0.145812 Tm\n0.096556 0.997322 0.202577 Si\n0.596556 0.502678 0.797423 Si\n0.903444 0.002678 0.797423 Si\n0.403444 0.497322 0.202577 Si\n0.877816 0.425921 0.392751 O\n0.377816 0.074079 0.607249 O\n0.122184 0.574079 0.607249 O\n0.622184 0.925921 0.392751 O\n0.295459 0.002363 0.100077 O\n0.795459 0.497637 0.899923 O\n0.704541 0.997637 0.899923 O\n0.204541 0.502363 0.100077 O\n0.145833 0.969449 0.385038 O\n0.645833 0.530551 0.614962 O\n0.854167 0.030551 0.614962 O\n0.354167 0.469449 0.385038 O\n0.561959 0.301430 0.210498 O\n0.061959 0.198570 0.789502 O\n0.438041 0.698570 0.789502 O\n0.938041 0.801430 0.210498 O\n0.563452 0.681886 0.147622 O\n0.063452 0.818114 0.852378 O\n0.436548 0.318114 0.852378 O\n0.936548 0.181886 0.147622 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Tm",
"Si",
"O"
],
"chemical_system": "O-Si-Tm",
"density": 7.359751359522533,
"density_atomic": 0.07950912384880848,
"volume": 402.46953369590614,
"volume_molar": 7.574150573525969,
"formula_full": "Tm8 Si4 O20",
"formula_reduced": "Tm2SiO5",
"formula_anonymous": "AB2C5",
"energy": -278.99949351000004,
"energy_per_atom": -8.718734172187501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.25949351,
"band_gap": 4.6073,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.12e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.956000Z",
"spacegroup": 14
}
]
}