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{
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{
"id": "mp-1034150",
"created_at": "2022-09-04T14:47:07.362528Z",
"structure_string": "K1 Rb1 Mg14 O15\n1.0\n4.169087 0.000000 0.000000\n0.000000 8.575938 0.000000\n0.000000 0.000000 10.424421\nK Rb Mg O\n1 1 14 15\ndirect\n0.000000 0.000000 0.912829 K\n0.000000 0.500000 0.444594 Rb\n0.000000 0.500000 0.989233 Mg\n0.000000 0.000000 0.476373 Mg\n0.500000 0.765792 0.997431 Mg\n0.500000 0.234208 0.997431 Mg\n0.500000 0.739404 0.571503 Mg\n0.500000 0.260596 0.571503 Mg\n0.500000 0.000000 0.700956 Mg\n0.500000 0.500000 0.782016 Mg\n0.500000 0.000000 0.224025 Mg\n0.500000 0.500000 0.178737 Mg\n0.000000 0.723676 0.771951 Mg\n0.000000 0.276324 0.771951 Mg\n0.000000 0.756226 0.187681 Mg\n0.000000 0.243774 0.187681 Mg\n0.000000 0.500000 0.790940 O\n0.000000 0.000000 0.274922 O\n0.000000 0.500000 0.189891 O\n0.500000 0.785983 0.776915 O\n0.500000 0.214017 0.776915 O\n0.500000 0.742115 0.206591 O\n0.500000 0.257885 0.206591 O\n0.500000 0.000000 0.032072 O\n0.500000 0.500000 0.980969 O\n0.500000 0.000000 0.513963 O\n0.500000 0.500000 0.589199 O\n0.000000 0.736095 0.986115 O\n0.000000 0.263905 0.986115 O\n0.000000 0.793905 0.586450 O\n0.000000 0.206095 0.586450 O\n",
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{
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"structure_string": "Sr4 Sb4 O14\n1.0\n-3.786426 3.899742 5.262667\n3.786426 -3.899742 5.262667\n3.786426 3.899742 -5.262667\nSr Sb O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.949087 0.585817 0.772575 O\n0.050913 0.823488 0.636730 O\n0.686758 0.914183 0.363270 O\n0.313242 0.676512 0.227425 O\n0.050913 0.414183 0.227425 O\n0.949087 0.176512 0.363270 O\n0.313242 0.085817 0.636730 O\n0.686758 0.323488 0.772575 O\n0.098083 0.250000 0.848083 O\n0.901917 0.750000 0.151917 O\n0.689710 0.408415 0.281295 O\n0.310290 0.591585 0.718705 O\n0.372880 0.091585 0.281295 O\n0.627120 0.908415 0.718705 O\n",
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"formula_full": "Sr4 Sb4 O14",
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{
"id": "mp-861912",
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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": "2022-09-04T14:47:07.377172Z",
"structure_string": "Al38 O21\n1.0\n5.613055 -0.018529 -0.041810\n2.789874 4.924308 0.016927\n-0.359587 0.367801 51.261982\nAl O\n38 21\ndirect\n0.461881 0.525898 0.007649 Al\n0.960308 0.527369 0.007672 Al\n0.461621 0.025600 0.007790 Al\n0.141120 0.187724 0.053540 Al\n0.144890 0.685951 0.053554 Al\n0.641882 0.687200 0.053655 Al\n0.645388 0.185068 0.053607 Al\n0.319251 0.343828 0.098591 Al\n0.318730 0.844828 0.098588 Al\n0.821708 0.841970 0.098663 Al\n0.817619 0.343790 0.098477 Al\n0.995516 0.008265 0.144717 Al\n0.994398 0.504883 0.144010 Al\n0.494056 0.508528 0.144694 Al\n0.496204 0.005117 0.144070 Al\n0.172467 0.168032 0.189069 Al\n0.669057 0.161545 0.189561 Al\n0.671598 0.668934 0.189456 Al\n0.169382 0.660532 0.189873 Al\n0.850437 0.333285 0.232778 Al\n0.345994 0.840396 0.232767 Al\n0.354114 0.343188 0.239468 Al\n0.846076 0.847153 0.239710 Al\n0.955548 0.435820 0.280619 Al\n0.513357 0.960149 0.292451 Al\n0.438786 0.449231 0.308579 Al\n0.986761 0.991987 0.323765 Al\n0.261953 0.724688 0.367761 Al\n0.802662 0.296845 0.379690 Al\n0.660092 0.838722 0.384724 Al\n0.245624 0.378413 0.412932 Al\n0.186446 0.948312 0.428265 Al\n0.155795 0.684486 0.472378 Al\n0.634902 0.063951 0.463490 Al\n0.649019 0.544642 0.495500 Al\n0.192219 0.024042 0.527771 Al\n0.722964 0.110779 0.539920 Al\n0.961909 0.027332 0.007394 Al\n0.334558 0.345502 0.279075 O\n0.843664 0.809818 0.275659 O\n0.637254 0.595695 0.300401 O\n0.140658 0.102928 0.300889 O\n0.635416 0.104629 0.319453 O\n0.197837 0.641366 0.332325 O\n0.030641 0.070423 0.357004 O\n0.630133 0.607261 0.360930 O\n0.026545 0.666155 0.387926 O\n0.542868 0.201859 0.388236 O\n0.398317 0.797301 0.399440 O\n0.984910 0.269959 0.409092 O\n0.239403 0.607762 0.437244 O\n0.413718 0.079116 0.438453 O\n0.956417 0.036039 0.457097 O\n0.817172 0.716494 0.480618 O\n0.476264 0.368129 0.481633 O\n0.307675 0.823515 0.498779 O\n0.832971 0.316529 0.521437 O\n0.050047 0.882382 0.548969 O\n0.426928 0.112485 0.538709 O\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Al-O",
"density": 1.592551554742346,
"density_atomic": 0.04156684662483,
"volume": 1419.4004306488887,
"volume_molar": 14.48784608164784,
"formula_full": "Al38 O21",
"formula_reduced": "Al38O21",
"formula_anonymous": "A21B38",
"energy": -355.60070398000005,
"energy_per_atom": -6.027130575932204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.17370398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0132097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.984000Z",
"spacegroup": 1
},
{
"id": "mp-1185023",
"created_at": "2022-09-04T14:47:07.383513Z",
"structure_string": "La2 Si2 O5\n1.0\n3.947607 0.000000 0.000000\n0.000000 3.947607 0.000000\n0.000000 0.000000 7.340601\nLa Si O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.250150 Si\n0.500000 0.500000 0.749850 Si\n0.500000 0.000000 0.258878 O\n0.500000 0.000000 0.741122 O\n0.000000 0.500000 0.258878 O\n0.000000 0.500000 0.741122 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "La-O-Si",
"density": 6.009355633430409,
"density_atomic": 0.0786761446428429,
"volume": 114.39299727835257,
"volume_molar": 7.654341461872622,
"formula_full": "La2 Si2 O5",
"formula_reduced": "La2Si2O5",
"formula_anonymous": "A2B2C5",
"energy": -69.77003743,
"energy_per_atom": -7.752226381111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -66.33503743,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0085087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.059000Z",
"spacegroup": 123
}
]
}