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{
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{
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{
"id": "mp-1370607",
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{
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{
"id": "mp-1099583",
"created_at": "2022-09-04T14:43:52.727652Z",
"structure_string": "Sm1 Ti1 O3\n1.0\n3.913789 0.000000 0.000000\n0.000000 3.913789 0.000000\n0.000000 0.000000 3.913789\nSm Ti O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:43:52.737342Z",
"structure_string": "Li1 Co5 O3 F5\n1.0\n3.027273 5.313821 0.000000\n-3.027273 5.313821 0.000000\n0.000000 3.431246 5.054650\nLi Co O F\n1 5 3 5\ndirect\n0.614753 0.614753 0.132675 Li\n0.608897 0.135555 0.614724 Co\n0.976366 0.976366 0.058747 Co\n0.623825 0.623825 0.622473 Co\n0.282047 0.282047 0.207714 Co\n0.135555 0.608897 0.614724 Co\n0.399354 0.399354 0.821165 O\n0.849868 0.849868 0.437171 O\n0.389319 0.389319 0.372096 O\n0.871308 0.389848 0.355473 F\n0.867646 0.377964 0.887872 F\n0.377964 0.867646 0.887872 F\n0.863249 0.863249 0.881821 F\n0.389848 0.871308 0.355473 F\n",
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"formula_full": "Li1 Co5 O3 F5",
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{
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"structure_string": "Ce2 Th1 O6\n1.0\n1.953445 -3.383465 0.000000\n1.953445 3.383465 0.000000\n0.000000 0.000000 9.540123\nCe Th O\n2 1 6\ndirect\n0.333333 0.666667 0.662826 Ce\n0.666667 0.333333 0.337174 Ce\n0.000000 0.000000 0.000000 Th\n0.000000 0.000000 0.255327 O\n0.333333 0.666667 0.912770 O\n0.666667 0.333333 0.582115 O\n0.666667 0.333333 0.087230 O\n0.000000 0.000000 0.744673 O\n0.333333 0.666667 0.417885 O\n",
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{
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{
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{
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"structure_string": "Rb4 B12 O20\n1.0\n5.502823 0.000000 0.000000\n0.000000 8.340606 0.000000\n0.000000 0.000000 10.390623\nRb B O\n4 12 20\ndirect\n0.503920 0.205288 0.862394 Rb\n0.496080 0.705288 0.637606 Rb\n0.996080 0.794712 0.362394 Rb\n0.003920 0.294712 0.137606 Rb\n0.038953 0.060498 0.688753 B\n0.717315 0.117299 0.535585 B\n0.782685 0.882701 0.035585 B\n0.961047 0.560498 0.811247 B\n0.082083 0.845739 0.853591 B\n0.538953 0.439502 0.311247 B\n0.282685 0.617299 0.964415 B\n0.582083 0.654261 0.146409 B\n0.917917 0.345739 0.646409 B\n0.417917 0.154261 0.353591 B\n0.461047 0.939502 0.188753 B\n0.217315 0.382701 0.464415 B\n0.213900 0.226396 0.425263 O\n0.713900 0.273604 0.574737 O\n0.366011 0.495864 0.399899 O\n0.575074 0.055952 0.439882 O\n0.684634 0.545566 0.244951 O\n0.924926 0.944048 0.939882 O\n0.065238 0.220308 0.711106 O\n0.315366 0.045566 0.255049 O\n0.866011 0.004136 0.600101 O\n0.133989 0.504136 0.899899 O\n0.075074 0.444048 0.560118 O\n0.424926 0.555952 0.060118 O\n0.184634 0.954434 0.755049 O\n0.934762 0.720308 0.788894 O\n0.434762 0.779692 0.211106 O\n0.633989 0.995864 0.100101 O\n0.565238 0.279692 0.288894 O\n0.815366 0.454434 0.744951 O\n0.786100 0.726396 0.074737 O\n0.286100 0.773604 0.925263 O\n",
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{
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"structure_string": "Ca1 Mg6 Co1\n1.0\n3.108097 -5.940941 0.000000\n3.108097 5.940941 0.000000\n0.000000 0.000000 4.883841\nCa Mg Co\n1 6 1\ndirect\n0.195424 0.804576 0.000000 Ca\n0.179304 0.336803 0.000000 Mg\n0.663197 0.820696 0.000000 Mg\n0.660614 0.339386 0.000000 Mg\n0.317081 0.200619 0.500000 Mg\n0.799381 0.682919 0.500000 Mg\n0.818447 0.181553 0.500000 Mg\n0.366552 0.633448 0.500000 Co\n",
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"density_atomic": 0.04435562175312821,
"volume": 180.36045226749175,
"volume_molar": 13.576950388651206,
"formula_full": "Ca1 Mg6 Co1",
"formula_reduced": "CaMg6Co",
"formula_anonymous": "ABC6",
"energy": -17.51153406,
"energy_per_atom": -2.1889417575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.51153406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.225729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.228000Z",
"spacegroup": 38
},
{
"id": "mp-1369435",
"created_at": "2022-09-04T14:43:51.881552Z",
"structure_string": "V2 Zn2 S2 F10\n1.0\n5.157566 1.373960 6.527969\n-2.818641 7.013742 0.975240\n2.405724 2.196176 11.592720\nV Zn S F\n2 2 2 10\ndirect\n0.498013 0.499834 0.502084 V\n0.498309 0.999545 0.502679 V\n0.532959 0.352962 0.210946 Zn\n0.462862 0.644252 0.794110 Zn\n0.965871 0.370636 0.504158 S\n0.026881 0.622906 0.502940 S\n0.456445 0.879548 0.691216 F\n0.327365 0.478033 0.766103 F\n0.543852 0.119639 0.311858 F\n0.667662 0.520735 0.238834 F\n0.065026 0.594043 0.167432 F\n0.980832 0.881134 0.823345 F\n0.930957 0.405206 0.837059 F\n0.017637 0.118933 0.181275 F\n0.561005 0.779917 0.422026 F\n0.437020 0.219938 0.581924 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"V",
"Zn",
"S",
"F"
],
"chemical_system": "F-S-V-Zn",
"density": 2.64288570591227,
"density_atomic": 0.05231006831882981,
"volume": 305.86845925109515,
"volume_molar": 11.51239322284012,
"formula_full": "V2 Zn2 S2 F10",
"formula_reduced": "VZnSF5",
"formula_anonymous": "ABCD5",
"energy": -88.37155677999999,
"energy_per_atom": -5.5232222987499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.34555678,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.054000Z",
"spacegroup": 2
}
]
}