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{
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{
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{
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{
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{
"id": "mp-755735",
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"structure_string": "Li2 Co4 O3 F8\n1.0\n5.054389 0.000000 0.000000\n-0.767506 6.493544 0.000000\n-1.671393 -2.413594 6.179254\nLi Co O F\n2 4 3 8\ndirect\n0.677869 0.184001 0.405185 Li\n0.322131 0.815999 0.594815 Li\n0.901538 0.248477 0.969382 Co\n0.345646 0.376795 0.772088 Co\n0.654354 0.623205 0.227912 Co\n0.098462 0.751523 0.030618 Co\n0.000000 0.000000 0.000000 O\n0.738158 0.536048 0.956212 O\n0.261842 0.463952 0.043788 O\n0.492515 0.109664 0.807250 F\n0.945711 0.199049 0.667281 F\n0.379234 0.293475 0.499249 F\n0.805203 0.350498 0.248643 F\n0.194797 0.649502 0.751357 F\n0.620766 0.706525 0.500751 F\n0.054289 0.800951 0.332719 F\n0.507485 0.890336 0.192750 F\n",
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{
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"structure_string": "Cs2 Ca2 Mg12\n1.0\n5.545326 0.000000 0.000000\n0.000000 7.126422 0.000000\n0.000000 0.000000 12.418096\nCs Ca Mg\n2 2 12\ndirect\n0.500000 0.500000 0.160622 Cs\n0.500000 0.000000 0.660622 Cs\n0.000000 0.500000 0.345251 Ca\n0.000000 0.000000 0.845251 Ca\n0.000000 0.778158 0.080451 Mg\n0.000000 0.221842 0.080451 Mg\n0.000000 0.000000 0.332750 Mg\n0.500000 0.247687 0.417048 Mg\n0.500000 0.752313 0.417048 Mg\n0.500000 0.000000 0.166378 Mg\n0.000000 0.278158 0.580451 Mg\n0.000000 0.721842 0.580451 Mg\n0.000000 0.500000 0.832750 Mg\n0.500000 0.747687 0.917048 Mg\n0.500000 0.252313 0.917048 Mg\n0.500000 0.500000 0.666378 Mg\n",
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{
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"structure_string": "Li6 Bi2 B4 O12\n1.0\n5.231029 0.000000 0.000000\n-0.122791 7.390885 0.000000\n-0.261670 -3.687039 7.784976\nLi Bi B O\n6 2 4 12\ndirect\n0.906349 0.268516 0.789654 Li\n0.672999 0.437386 0.569915 Li\n0.828386 0.442684 0.266284 Li\n0.171614 0.557316 0.733716 Li\n0.327001 0.562614 0.430085 Li\n0.093651 0.731484 0.210346 Li\n0.579699 0.024043 0.220891 Bi\n0.420301 0.975957 0.779109 Bi\n0.137303 0.196858 0.425863 B\n0.693060 0.656059 0.926673 B\n0.306940 0.343941 0.073327 B\n0.862697 0.803142 0.574137 B\n0.783405 0.002023 0.651263 O\n0.210777 0.267348 0.903877 O\n0.881607 0.236568 0.400272 O\n0.308233 0.351115 0.515703 O\n0.819221 0.516894 0.794644 O\n0.540094 0.259960 0.098310 O\n0.459906 0.740040 0.901690 O\n0.180779 0.483106 0.205356 O\n0.691767 0.648885 0.484297 O\n0.118393 0.763432 0.599728 O\n0.789223 0.732652 0.096123 O\n0.216595 0.997977 0.348737 O\n",
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{
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{
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{
"id": "mp-759134",
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"structure_string": "Li4 V3 Co1 O10\n1.0\n0.072989 -0.073977 4.657559\n-6.648308 0.050977 0.069839\n-0.037867 -6.648521 -0.069832\nLi V Co O\n4 3 1 10\ndirect\n0.033592 0.990665 0.966131 Li\n0.000029 0.481832 0.981789 Li\n0.966423 0.466174 0.490664 Li\n0.999952 0.007691 0.507675 Li\n0.601920 0.747504 0.752005 V\n0.500060 0.746617 0.246650 V\n0.398215 0.252013 0.247451 V\n0.499972 0.245535 0.745492 Co\n0.280940 0.957296 0.246895 O\n0.241137 0.755491 0.771697 O\n0.719015 0.746911 0.457345 O\n0.732859 0.746278 0.040873 O\n0.267174 0.540815 0.246268 O\n0.733704 0.476198 0.745203 O\n0.266275 0.245184 0.976164 O\n0.260459 0.246130 0.518501 O\n0.758719 0.271589 0.255463 O\n0.739514 0.018544 0.746157 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 3.2212590741485987,
"density_atomic": 0.08740076165512635,
"volume": 205.9478619994868,
"volume_molar": 6.890261189899803,
"formula_full": "Li4 V3 Co1 O10",
"formula_reduced": "Li4V3CoO10",
"formula_anonymous": "AB3C4D10",
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"energy_per_atom": -7.322606022222222,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -118.1989084,
"band_gap": 0.0,
"is_gap_direct": false,
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"updated_at": "2021-11-28T01:35:05.019000Z",
"spacegroup": 5
},
{
"id": "mp-1175088",
"created_at": "2022-09-04T14:40:33.897612Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.895289 0.000000 0.000000\n-0.040859 5.181919 0.000000\n-0.301987 -0.048086 14.490250\nLi Mn Co O\n7 2 3 12\ndirect\n0.010568 0.667382 0.827431 Li\n0.484616 0.833038 0.676630 Li\n0.986788 0.001734 0.504156 Li\n0.504717 0.158867 0.328739 Li\n0.009289 0.337290 0.165841 Li\n0.512141 0.496473 0.992733 Li\n0.498805 0.175246 0.835660 Li\n0.012129 0.013458 0.995528 Mn\n0.486271 0.497671 0.501174 Mn\n0.994145 0.310920 0.679514 Co\n0.989216 0.664183 0.331445 Co\n0.511148 0.831342 0.165425 Co\n0.504058 0.853330 0.927865 O\n0.994674 0.016266 0.741849 O\n0.489686 0.206404 0.580412 O\n0.979065 0.350281 0.425135 O\n0.510974 0.510028 0.252121 O\n0.033277 0.696951 0.086349 O\n0.499885 0.497284 0.742733 O\n0.994864 0.646808 0.571544 O\n0.473656 0.800779 0.417216 O\n0.991959 0.982654 0.247545 O\n0.521963 0.145895 0.077034 O\n0.006105 0.305715 0.925920 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.027279549109041,
"density_atomic": 0.11039586909773597,
"volume": 217.39943891154348,
"volume_molar": 5.455041759459734,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.25616397,
"energy_per_atom": -6.552340165416666,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:06.068000Z",
"spacegroup": 1
},
{
"id": "mp-1113141",
"created_at": "2022-09-04T14:40:33.905467Z",
"structure_string": "Cs2 Tl1 Hg1 F6\n1.0\n0.000000 4.731048 4.731048\n4.731048 0.000000 4.731048\n4.731048 4.731048 0.000000\nCs Tl Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.748704 0.251296 0.251296 F\n0.251296 0.251296 0.748704 F\n0.251296 0.748704 0.748704 F\n0.251296 0.748704 0.251296 F\n0.748704 0.251296 0.748704 F\n0.748704 0.748704 0.251296 F\n",
"nsites": 10,
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"elements": [
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"Tl",
"Hg",
"F"
],
"chemical_system": "Cs-F-Hg-Tl",
"density": 6.153071898340261,
"density_atomic": 0.04721695121761189,
"volume": 211.78834596736962,
"volume_molar": 12.754192307430781,
"formula_full": "Cs2 Tl1 Hg1 F6",
"formula_reduced": "Cs2TlHgF6",
"formula_anonymous": "ABC2D6",
"energy": -39.42893123,
"energy_per_atom": -3.942893123,
"energy_above_hull": null,
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"energy_uncorrected": -36.65693123,
"band_gap": 0.0,
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"total_magnetization": 0.0022818,
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"updated_at": "2021-11-28T01:35:06.792000Z",
"spacegroup": 225
}
]
}