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"elements": [
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"updated_at": "2021-11-28T01:36:48.037000Z",
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{
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{
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{
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},
{
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"formation_energy": null,
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"energy_uncorrected": -875.49050144,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 116.159365,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.976000Z",
"spacegroup": 62
},
{
"id": "mp-1212632",
"created_at": "2022-09-04T14:43:41.035888Z",
"structure_string": "La28 Cr8 B4 O68\n1.0\n18.312084 0.000000 0.000000\n0.000000 7.082656 0.000000\n0.000000 5.405392 12.784202\nLa Cr B O\n28 8 4 68\ndirect\n0.723939 0.799627 0.178805 La\n0.276061 0.200373 0.821195 La\n0.223939 0.200373 0.321195 La\n0.776061 0.799627 0.678805 La\n0.869939 0.779903 0.436752 La\n0.130061 0.220097 0.563248 La\n0.369939 0.220097 0.063248 La\n0.630061 0.779903 0.936752 La\n0.607631 0.305739 0.197382 La\n0.392369 0.694261 0.802618 La\n0.107631 0.694261 0.302618 La\n0.892369 0.305739 0.697382 La\n0.273126 0.711172 0.095680 La\n0.726874 0.288828 0.904320 La\n0.773126 0.288828 0.404320 La\n0.226874 0.711172 0.595680 La\n0.446598 0.711319 0.513833 La\n0.553402 0.288681 0.486167 La\n0.946598 0.288681 0.986167 La\n0.053402 0.711319 0.013833 La\n0.519279 0.796955 0.210748 La\n0.480721 0.203045 0.789252 La\n0.019279 0.203045 0.289252 La\n0.980721 0.796955 0.710748 La\n0.655182 0.814139 0.425970 La\n0.344818 0.185861 0.574030 La\n0.155182 0.185861 0.074030 La\n0.844818 0.814139 0.925970 La\n0.803029 0.288740 0.164624 Cr\n0.196971 0.711260 0.835376 Cr\n0.303029 0.711260 0.335376 Cr\n0.696971 0.288740 0.664624 Cr\n0.936370 0.779704 0.183043 Cr\n0.063630 0.220296 0.816957 Cr\n0.436370 0.220296 0.316957 Cr\n0.563630 0.779704 0.683043 Cr\n0.430476 0.749136 0.000963 B\n0.569524 0.250864 0.999037 B\n0.930476 0.250864 0.499037 B\n0.069524 0.749136 0.500963 B\n0.869867 0.440895 0.087761 O\n0.130133 0.559105 0.912239 O\n0.369867 0.559105 0.412239 O\n0.630133 0.440895 0.587761 O\n0.378995 0.598138 0.001580 O\n0.621005 0.401862 0.998420 O\n0.878995 0.401862 0.498420 O\n0.121005 0.598138 0.501580 O\n0.768891 0.900267 0.492139 O\n0.231109 0.099733 0.507861 O\n0.268891 0.099733 0.007861 O\n0.731109 0.900267 0.992139 O\n0.631885 0.949813 0.242104 O\n0.368115 0.050187 0.757896 O\n0.131885 0.050187 0.257896 O\n0.868115 0.949813 0.742104 O\n0.936741 0.868377 0.047278 O\n0.063259 0.131623 0.952722 O\n0.436741 0.131623 0.452722 O\n0.563259 0.868377 0.547278 O\n0.857383 0.706799 0.249080 O\n0.142617 0.293201 0.750920 O\n0.357383 0.293201 0.250920 O\n0.642617 0.706799 0.749080 O\n0.144856 0.797489 0.119843 O\n0.855144 0.202511 0.880157 O\n0.644856 0.202511 0.380157 O\n0.355144 0.797489 0.619843 O\n0.739148 0.432625 0.201302 O\n0.260852 0.567375 0.798698 O\n0.239148 0.567375 0.298698 O\n0.760852 0.432625 0.701302 O\n0.542695 0.634912 0.404558 O\n0.457305 0.365088 0.595442 O\n0.042695 0.365088 0.095442 O\n0.957305 0.634912 0.904558 O\n0.002494 0.586562 0.224347 O\n0.997506 0.413438 0.775653 O\n0.502494 0.413438 0.275653 O\n0.497506 0.586562 0.724347 O\n0.327259 0.891497 0.217454 O\n0.672741 0.108503 0.782546 O\n0.827259 0.108503 0.282546 O\n0.172741 0.891497 0.717454 O\n0.609688 0.679779 0.124869 O\n0.390312 0.320221 0.875131 O\n0.109688 0.320221 0.375131 O\n0.890312 0.679779 0.624869 O\n0.969205 0.987132 0.203768 O\n0.030795 0.012868 0.796232 O\n0.469205 0.012868 0.296232 O\n0.530795 0.987132 0.703768 O\n0.420262 0.837633 0.072847 O\n0.579738 0.162367 0.927153 O\n0.920262 0.162367 0.427153 O\n0.079738 0.837633 0.572847 O\n0.516822 0.194457 0.077742 O\n0.483178 0.805543 0.922258 O\n0.016822 0.805543 0.422258 O\n0.983178 0.194457 0.577742 O\n0.740384 0.629544 0.372791 O\n0.259616 0.370456 0.627209 O\n0.240384 0.370456 0.127209 O\n0.759616 0.629544 0.872791 O\n0.262579 0.833658 0.408106 O\n0.737421 0.166342 0.591894 O\n0.762579 0.166342 0.091894 O\n0.237421 0.833658 0.908106 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"La",
"Cr",
"B",
"O"
],
"chemical_system": "B-Cr-La-O",
"density": 5.444562088734007,
"density_atomic": 0.06513526892083091,
"volume": 1658.0878806421956,
"volume_molar": 9.245591305256834,
"formula_full": "La28 Cr8 B4 O68",
"formula_reduced": "La7Cr2BO17",
"formula_anonymous": "AB2C7D17",
"energy": -938.18910948,
"energy_per_atom": -8.686936198888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -875.4811094799999,
"band_gap": 1.2771000000000008,
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"is_magnetic": true,
"total_magnetization": 0.2864511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.198000Z",
"spacegroup": 14
}
]
}