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{
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{
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{
"id": "mp-1104474",
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"structure_string": "Ce1 Al8 Cr4\n1.0\n0.000000 0.000000 5.023670\n-4.505839 4.505839 2.511835\n-4.505839 -4.505839 2.511835\nCe Al Cr\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.342643 0.657357 Al\n0.000000 0.657357 0.342643 Al\n0.657357 0.342643 0.342643 Al\n0.342643 0.657357 0.657357 Al\n0.500000 0.776111 0.223889 Al\n0.500000 0.223889 0.776111 Al\n0.723889 0.776111 0.776111 Al\n0.276111 0.223889 0.223889 Al\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n",
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{
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"structure_string": "Ba1 Sr7 Co6 Cu2 O24\n1.0\n5.483675 -5.494130 0.000000\n5.483675 5.494130 0.000000\n0.000000 0.000000 7.793227\nBa Sr Co Cu O\n1 7 6 2 24\ndirect\n0.249534 0.249534 0.500000 Ba\n0.750388 0.249148 0.500000 Sr\n0.750737 0.249122 0.000000 Sr\n0.249315 0.249315 0.000000 Sr\n0.750730 0.750730 0.500000 Sr\n0.750954 0.750954 0.000000 Sr\n0.249148 0.750388 0.500000 Sr\n0.249122 0.750737 0.000000 Sr\n0.501357 0.998796 0.751151 Co\n0.501357 0.998796 0.248849 Co\n0.998796 0.501357 0.751151 Co\n0.998796 0.501357 0.248849 Co\n0.501011 0.501011 0.751607 Co\n0.501011 0.501011 0.248393 Co\n0.999754 0.999754 0.750823 Cu\n0.999754 0.999754 0.249177 Cu\n0.995059 0.258850 0.755041 O\n0.995059 0.258850 0.244959 O\n0.504427 0.253522 0.754337 O\n0.504427 0.253522 0.245663 O\n0.999341 0.742243 0.750911 O\n0.999341 0.742243 0.249089 O\n0.501231 0.746645 0.751211 O\n0.501231 0.746645 0.248789 O\n0.742243 0.999341 0.750911 O\n0.742243 0.999341 0.249089 O\n0.258850 0.995059 0.755041 O\n0.258850 0.995059 0.244959 O\n0.746645 0.501231 0.751211 O\n0.746645 0.501231 0.248789 O\n0.253522 0.504427 0.754337 O\n0.253522 0.504427 0.245663 O\n0.992815 0.992815 0.500000 O\n0.998740 0.998740 0.000000 O\n0.504136 0.994513 0.500000 O\n0.501383 0.999014 0.000000 O\n0.994513 0.504136 0.500000 O\n0.999014 0.501383 0.000000 O\n0.503515 0.503515 0.500000 O\n0.501485 0.501485 0.000000 O\n",
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{
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{
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{
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"id": "mp-765677",
"created_at": "2022-09-04T14:48:18.802773Z",
"structure_string": "Li12 V10 Sb2 O24\n1.0\n-2.728826 -4.632406 -0.444600\n-0.427661 -0.725931 -10.526344\n7.818912 -4.606005 -0.000007\nLi V Sb O\n12 10 2 24\ndirect\n0.263438 0.711459 0.499952 Li\n0.763442 0.711420 0.000014 Li\n0.736833 0.288519 0.500008 Li\n0.236830 0.288568 0.999950 Li\n0.236235 0.284353 0.334084 Li\n0.736195 0.284368 0.834027 Li\n0.763960 0.715615 0.334092 Li\n0.263913 0.715647 0.834082 Li\n0.236205 0.284364 0.665923 Li\n0.736234 0.284360 0.165900 Li\n0.763885 0.715659 0.665853 Li\n0.263948 0.715602 0.165878 Li\n0.500096 0.499994 0.999964 V\n0.500089 0.500073 0.670552 V\n0.500194 0.500022 0.329420 V\n0.999721 0.000003 0.339671 V\n0.999779 0.000006 0.660317 V\n0.000116 0.499991 0.499976 V\n0.000173 0.500025 0.170564 V\n0.000102 0.500072 0.829407 V\n0.499820 0.999996 0.839629 V\n0.499836 0.999935 0.160382 V\n0.999871 0.999944 0.000023 Sb\n0.499816 0.999954 0.500031 Sb\n0.381825 0.391071 0.499990 O\n0.881810 0.391091 0.999985 O\n0.618409 0.609013 0.499971 O\n0.118403 0.608990 0.000001 O\n0.216675 0.893554 0.500231 O\n0.716695 0.893552 0.999892 O\n0.783024 0.106357 0.500228 O\n0.282930 0.106388 0.999897 O\n0.308733 0.102428 0.338339 O\n0.808656 0.102392 0.838227 O\n0.690902 0.897487 0.338349 O\n0.191006 0.897545 0.838232 O\n0.308627 0.102384 0.661826 O\n0.808660 0.102448 0.161702 O\n0.690982 0.897552 0.661841 O\n0.191015 0.897466 0.161678 O\n0.128675 0.614057 0.326483 O\n0.628520 0.614101 0.826476 O\n0.871690 0.385969 0.326512 O\n0.371592 0.386045 0.826489 O\n0.128535 0.614113 0.673481 O\n0.628673 0.614051 0.173517 O\n0.871588 0.386022 0.673472 O\n0.371692 0.385976 0.173486 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"Sb",
"O"
],
"chemical_system": "Li-O-Sb-V",
"density": 3.9716049756456386,
"density_atomic": 0.09408549643779705,
"volume": 510.1742757103306,
"volume_molar": 6.400711042622208,
"formula_full": "Li12 V10 Sb2 O24",
"formula_reduced": "Li6V5SbO12",
"formula_anonymous": "AB5C6D12",
"energy": -352.38196316,
"energy_per_atom": -7.341290899166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.89396316,
"band_gap": 0.8316999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:10.685000Z",
"spacegroup": 12
},
{
"id": "mp-32389",
"created_at": "2022-09-04T14:48:18.804620Z",
"structure_string": "Li2 Ni4 P6 O22\n1.0\n4.378589 5.724429 0.000000\n-4.378589 5.724429 0.000000\n0.000000 3.754947 7.962859\nLi Ni P O\n2 4 6 22\ndirect\n0.010065 0.479868 0.730276 Li\n0.520132 0.989935 0.269724 Li\n0.371494 0.879712 0.705138 Ni\n0.120288 0.628506 0.294862 Ni\n0.879475 0.369684 0.204920 Ni\n0.630316 0.120525 0.795080 Ni\n0.449957 0.315923 0.468274 P\n0.955435 0.044565 0.000000 P\n0.318705 0.451391 0.966020 P\n0.045824 0.954176 0.500000 P\n0.684077 0.550043 0.531726 P\n0.548609 0.681295 0.033980 P\n0.531987 0.850966 0.873282 O\n0.263451 0.955610 0.497950 O\n0.509032 0.490968 0.000000 O\n0.853117 0.530169 0.371419 O\n0.375111 0.240520 0.946959 O\n0.893519 0.991507 0.660141 O\n0.736171 0.045459 0.002765 O\n0.988660 0.892040 0.161273 O\n0.759480 0.624889 0.053041 O\n0.623721 0.764540 0.542060 O\n0.271165 0.610654 0.809915 O\n0.235460 0.376279 0.457940 O\n0.494470 0.505530 0.500000 O\n0.008493 0.106481 0.339859 O\n0.469831 0.146883 0.628581 O\n0.107960 0.011340 0.838727 O\n0.149034 0.468013 0.126718 O\n0.954541 0.263829 0.997235 O\n0.389346 0.728835 0.190085 O\n0.044390 0.736549 0.502050 O\n0.605150 0.265494 0.312066 O\n0.734506 0.394850 0.687934 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.271705091821974,
"density_atomic": 0.0851752742999598,
"volume": 399.1768770859837,
"volume_molar": 7.0702921822029765,
"formula_full": "Li2 Ni4 P6 O22",
"formula_reduced": "LiNi2P3O11",
"formula_anonymous": "AB2C3D11",
"energy": -241.33638915,
"energy_per_atom": -7.098129092647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.05838915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9994745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:56.393000Z",
"spacegroup": 5
}
]
}