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{
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:45:13.256101Z",
"structure_string": "Ti2 Sn2 P4 O16\n1.0\n6.237610 0.000000 0.000000\n0.000000 5.071139 0.000000\n0.000000 0.321358 10.928864\nTi Sn P O\n2 2 4 16\ndirect\n0.250000 0.567179 0.795275 Ti\n0.750000 0.432821 0.204725 Ti\n0.750000 0.036182 0.724726 Sn\n0.250000 0.963818 0.275274 Sn\n0.750000 0.551350 0.911973 P\n0.250000 0.163331 0.631761 P\n0.750000 0.836669 0.368239 P\n0.250000 0.448650 0.088027 P\n0.250000 0.379282 0.949724 O\n0.750000 0.254150 0.898248 O\n0.948931 0.691461 0.848856 O\n0.551069 0.691461 0.848856 O\n0.063602 0.324375 0.695273 O\n0.436398 0.324375 0.695273 O\n0.250000 0.875241 0.689817 O\n0.750000 0.832599 0.504114 O\n0.250000 0.167401 0.495886 O\n0.750000 0.124759 0.310183 O\n0.936398 0.675625 0.304727 O\n0.563602 0.675625 0.304727 O\n0.448931 0.308539 0.151144 O\n0.051069 0.308539 0.151144 O\n0.250000 0.745850 0.101752 O\n0.750000 0.620718 0.050276 O\n",
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{
"id": "mp-1049283",
"created_at": "2022-09-04T14:45:13.264239Z",
"structure_string": "Ho2 Zn2 Bi4 O12\n1.0\n5.601680 0.000000 0.000000\n0.000000 6.385798 0.000000\n0.000000 0.000000 8.572712\nHo Zn Bi O\n2 2 4 12\ndirect\n0.042037 0.665255 0.000000 Ho\n0.542037 0.334745 0.500000 Ho\n0.531965 0.410376 0.000000 Zn\n0.031965 0.589624 0.500000 Zn\n0.007487 0.218213 0.757547 Bi\n0.007487 0.218213 0.242453 Bi\n0.507487 0.781787 0.257547 Bi\n0.507487 0.781787 0.742453 Bi\n0.152339 0.258175 0.500000 O\n0.149111 0.898614 0.818710 O\n0.149111 0.898614 0.181290 O\n0.299791 0.471726 0.831981 O\n0.299791 0.471726 0.168019 O\n0.359990 0.678414 0.500000 O\n0.652339 0.741825 0.000000 O\n0.649111 0.101386 0.318710 O\n0.649111 0.101386 0.681290 O\n0.799791 0.528274 0.668019 O\n0.799791 0.528274 0.331981 O\n0.859990 0.321586 0.000000 O\n",
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{
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{
"id": "mp-1233562",
"created_at": "2022-09-04T14:45:13.218084Z",
"structure_string": "Mg1 Te4 Pb6 Br4 O12\n1.0\n-0.168793 -5.881646 -0.111921\n-8.450672 2.736049 2.163169\n-0.198979 -0.213510 -12.183186\nMg Te Pb Br O\n1 4 6 4 12\ndirect\n0.094064 0.616874 0.938718 Mg\n0.654351 0.224224 0.090001 Te\n0.460856 0.876200 0.932297 Te\n0.858043 0.736139 0.407241 Te\n0.082948 0.241267 0.577145 Te\n0.277076 0.532641 0.242604 Pb\n0.646800 0.433936 0.750095 Pb\n0.068854 0.061087 0.198957 Pb\n0.923409 0.899589 0.762545 Pb\n0.702369 0.323583 0.391346 Pb\n0.353959 0.658683 0.609494 Pb\n0.829167 0.646784 0.101311 Br\n0.152044 0.351578 0.896096 Br\n0.429169 0.898638 0.315169 Br\n0.506437 0.052914 0.661862 Br\n0.912629 0.292516 0.210284 O\n0.442374 0.266559 0.211512 O\n0.142365 0.756647 0.833766 O\n0.619797 0.676917 0.750009 O\n0.738845 0.028824 0.067025 O\n0.327541 0.048371 0.018073 O\n0.885344 0.800091 0.563715 O\n0.044365 0.206777 0.420134 O\n0.015054 0.573344 0.388974 O\n0.552914 0.585050 0.401145 O\n0.944897 0.412399 0.612934 O\n0.396829 0.384083 0.593979 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Mg",
"Te",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Pb-Te",
"density": 6.198273988121451,
"density_atomic": 0.04401920258515846,
"volume": 613.3686758129357,
"volume_molar": 13.680712976001136,
"formula_full": "Mg1 Te4 Pb6 Br4 O12",
"formula_reduced": "MgTe4Pb6(BrO3)4",
"formula_anonymous": "AB4C4D6E12",
"energy": -142.39179357,
"energy_per_atom": -5.273770132222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.01179357,
"band_gap": 1.9338,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.072000Z",
"spacegroup": 1
},
{
"id": "mp-1184987",
"created_at": "2022-09-04T14:45:13.236674Z",
"structure_string": "K1 Gd1 O3\n1.0\n4.460960 0.000000 0.000000\n0.000000 4.460960 0.000000\n0.000000 0.000000 4.460960\nK Gd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500001 0.500001 0.500001 Gd\n0.500001 0.500001 0.000000 O\n0.500001 0.000000 0.500001 O\n0.000000 0.500001 0.500001 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Gd",
"O"
],
"chemical_system": "Gd-K-O",
"density": 4.5705686121030915,
"density_atomic": 0.05632290117688319,
"volume": 88.77383613989274,
"volume_molar": 10.692170740792184,
"formula_full": "K1 Gd1 O3",
"formula_reduced": "KGdO3",
"formula_anonymous": "ABC3",
"energy": -41.63609893,
"energy_per_atom": -8.327219786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.57509893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0031509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.674000Z",
"spacegroup": 221
}
]
}