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{
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{
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{
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"structure_string": "Ba8 Li16 Ni8 O24\n1.0\n13.755324 0.000000 0.000000\n0.000000 5.437543 0.000000\n0.000000 3.683607 10.566769\nBa Li Ni O\n8 16 8 24\ndirect\n0.893545 0.692167 0.574396 Ba\n0.699765 0.047712 0.678281 Ba\n0.199765 0.952288 0.821719 Ba\n0.393545 0.307833 0.925604 Ba\n0.606455 0.692167 0.074396 Ba\n0.800235 0.047712 0.178281 Ba\n0.300235 0.952288 0.321719 Ba\n0.106455 0.307833 0.425604 Ba\n0.167730 0.749022 0.589438 Li\n0.491611 0.232892 0.519602 Li\n0.357399 0.772076 0.624398 Li\n0.563736 0.505727 0.683323 Li\n0.063736 0.494273 0.816677 Li\n0.857399 0.227924 0.875602 Li\n0.667730 0.250978 0.910562 Li\n0.008389 0.232892 0.019602 Li\n0.991611 0.767108 0.980398 Li\n0.332270 0.749022 0.089438 Li\n0.142601 0.772076 0.124398 Li\n0.936264 0.505727 0.183323 Li\n0.436264 0.494273 0.316677 Li\n0.642601 0.227924 0.375602 Li\n0.508389 0.767108 0.480398 Li\n0.832270 0.250978 0.410562 Li\n0.308685 0.344359 0.582678 Ni\n0.976370 0.068559 0.711278 Ni\n0.476370 0.931441 0.788722 Ni\n0.808685 0.655641 0.917322 Ni\n0.191315 0.344359 0.082678 Ni\n0.523630 0.068559 0.211278 Ni\n0.023630 0.931441 0.288722 Ni\n0.691315 0.655641 0.417322 Ni\n0.603146 0.446215 0.528083 O\n0.260102 0.046987 0.559478 O\n0.264624 0.470715 0.710352 O\n0.882148 0.203992 0.589260 O\n0.499296 0.841426 0.645548 O\n0.054355 0.817143 0.680704 O\n0.764624 0.529285 0.789648 O\n0.554355 0.182857 0.819296 O\n0.999296 0.158574 0.854452 O\n0.382148 0.796008 0.910740 O\n0.896854 0.446215 0.028083 O\n0.760102 0.953013 0.940522 O\n0.239898 0.046987 0.059478 O\n0.103146 0.553785 0.971917 O\n0.617852 0.203992 0.089260 O\n0.000704 0.841426 0.145548 O\n0.445645 0.817143 0.180704 O\n0.235376 0.470715 0.210352 O\n0.945645 0.182857 0.319296 O\n0.500704 0.158574 0.354452 O\n0.117852 0.796008 0.410740 O\n0.735376 0.529285 0.289648 O\n0.739898 0.953013 0.440522 O\n0.396854 0.553785 0.471917 O\n",
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"structure_string": "Lu2 U2 B16\n1.0\n4.945113 -4.999605 0.000000\n4.945113 4.999605 0.000000\n0.000000 0.000000 3.956634\nLu U B\n2 2 16\ndirect\n0.681358 0.318642 0.000000 Lu\n0.318642 0.681358 0.000000 Lu\n0.187884 0.187884 0.000000 U\n0.812116 0.812116 0.000000 U\n0.822341 0.540631 0.500000 B\n0.177659 0.459369 0.500000 B\n0.321306 0.963225 0.500000 B\n0.678694 0.036775 0.500000 B\n0.036775 0.678694 0.500000 B\n0.963225 0.321306 0.500000 B\n0.459369 0.177659 0.500000 B\n0.540631 0.822341 0.500000 B\n0.000000 0.500000 0.799907 B\n0.500000 0.000000 0.799907 B\n0.000000 0.500000 0.200093 B\n0.500000 0.000000 0.200093 B\n0.914072 0.085928 0.500000 B\n0.085928 0.914072 0.500000 B\n0.411637 0.411637 0.500000 B\n0.588363 0.588363 0.500000 B\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "B-Lu-U",
"density": 8.47876908860168,
"density_atomic": 0.10222619771824401,
"volume": 195.64456515465858,
"volume_molar": 5.890995551451725,
"formula_full": "Lu2 U2 B16",
"formula_reduced": "LuUB8",
"formula_anonymous": "ABC8",
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"updated_at": "2021-11-28T01:39:42.943000Z",
"spacegroup": 65
},
{
"id": "mp-1047052",
"created_at": "2022-09-04T14:48:29.207842Z",
"structure_string": "Nb4 Zn4 W2 O16\n1.0\n5.389645 0.000000 0.000000\n-0.177608 5.911333 0.000000\n-0.127978 -2.489492 9.893670\nNb Zn W O\n4 4 2 16\ndirect\n0.707671 0.240589 0.243489 Nb\n0.728734 0.018453 0.768016 Nb\n0.292329 0.759411 0.756511 Nb\n0.271266 0.981547 0.231984 Nb\n0.781554 0.433541 0.565022 Zn\n0.725668 0.857221 0.440972 Zn\n0.218446 0.566459 0.434978 Zn\n0.274332 0.142779 0.559028 Zn\n0.754829 0.638765 0.994421 W\n0.245171 0.361235 0.005579 W\n0.087011 0.191446 0.137182 O\n0.406859 0.089712 0.877046 O\n0.912989 0.808554 0.862818 O\n0.593141 0.910288 0.122954 O\n0.594223 0.429639 0.114680 O\n0.898053 0.326540 0.895090 O\n0.405777 0.570361 0.885320 O\n0.101947 0.673460 0.104910 O\n0.416332 0.290657 0.368963 O\n0.079468 0.937822 0.653108 O\n0.357510 0.847445 0.388458 O\n0.140433 0.459039 0.611951 O\n0.642490 0.152555 0.611542 O\n0.859567 0.540961 0.388049 O\n0.920532 0.062178 0.346892 O\n0.583668 0.709343 0.631037 O\n",
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"elements": [
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"W",
"O"
],
"chemical_system": "Nb-O-W-Zn",
"density": 6.6215223142325605,
"density_atomic": 0.08248411937257592,
"volume": 315.21219111959635,
"volume_molar": 7.300969939193197,
"formula_full": "Nb4 Zn4 W2 O16",
"formula_reduced": "Nb2Zn2WO8",
"formula_anonymous": "AB2C2D8",
"energy": -210.05173072,
"energy_per_atom": -8.07891272,
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"updated_at": "2021-11-28T01:39:30.806000Z",
"spacegroup": 2
},
{
"id": "mp-1094941",
"created_at": "2022-09-04T14:48:29.208235Z",
"structure_string": "Mg2 Sb2\n1.0\n3.130970 0.000000 0.000000\n0.000000 5.619920 0.000000\n0.000000 0.000000 5.625007\nMg Sb\n2 2\ndirect\n0.500000 0.750000 0.259129 Mg\n0.500000 0.250000 0.740871 Mg\n0.000000 0.750000 0.755843 Sb\n0.000000 0.250000 0.244157 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 4.901095321238446,
"density_atomic": 0.040413632167699484,
"volume": 98.97650335910645,
"volume_molar": 14.901260879028795,
"formula_full": "Mg2 Sb2",
"formula_reduced": "MgSb",
"formula_anonymous": "AB",
"energy": -12.33000876,
"energy_per_atom": -3.08250219,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -11.94600876,
"band_gap": 0.0,
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"total_magnetization": 2.95e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:53.988000Z",
"spacegroup": 51
}
]
}