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{
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{
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{
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{
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{
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"structure_string": "Mg14 V1 Bi1 O16\n1.0\n8.723968 0.000000 0.000000\n0.000000 8.723968 0.000000\n0.000000 0.000000 4.450731\nMg V Bi O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.248498 0.500000 Mg\n0.000000 0.751502 0.500000 Mg\n0.500000 0.237290 0.500000 Mg\n0.500000 0.762710 0.500000 Mg\n0.248498 0.000000 0.500000 Mg\n0.237290 0.500000 0.500000 Mg\n0.751502 0.000000 0.500000 Mg\n0.762710 0.500000 0.500000 Mg\n0.242652 0.242652 0.000000 Mg\n0.242652 0.757348 0.000000 Mg\n0.757348 0.242652 0.000000 Mg\n0.757348 0.757348 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 Bi\n0.251439 0.000000 0.000000 O\n0.229078 0.500000 0.000000 O\n0.748561 0.000000 0.000000 O\n0.770922 0.500000 0.000000 O\n0.250264 0.250264 0.500000 O\n0.250264 0.749736 0.500000 O\n0.749736 0.250264 0.500000 O\n0.749736 0.749736 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.251439 0.000000 O\n0.000000 0.748561 0.000000 O\n0.500000 0.229078 0.000000 O\n0.500000 0.770922 0.000000 O\n",
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{
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"structure_string": "Li4 Mo4 O8\n1.0\n5.264827 0.000000 0.000000\n0.000000 6.001766 0.000000\n0.000000 2.650960 5.385760\nLi Mo O\n4 4 8\ndirect\n0.003538 0.252155 0.251672 Li\n0.496462 0.252155 0.751672 Li\n0.503538 0.747845 0.248328 Li\n0.996462 0.747845 0.748328 Li\n0.501583 0.249816 0.249801 Mo\n0.998417 0.249816 0.749801 Mo\n0.001583 0.750184 0.250199 Mo\n0.498417 0.750184 0.750199 Mo\n0.767116 0.415915 0.414407 O\n0.266391 0.085723 0.584093 O\n0.267116 0.584085 0.085593 O\n0.766391 0.914277 0.915907 O\n0.233609 0.085723 0.084093 O\n0.732884 0.415915 0.914407 O\n0.733609 0.914277 0.415907 O\n0.232884 0.584085 0.585593 O\n",
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{
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{
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{
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"structure_string": "Sr4 Ca2 Tl1 Cu4 Pb1 O14\n1.0\n-2.687366 2.687366 12.253198\n2.687366 -2.687366 12.253198\n2.687366 2.687366 -12.253198\nSr Ca Tl Cu Pb O\n4 2 1 4 1 14\ndirect\n0.392409 0.892409 0.500000 Sr\n0.892409 0.392409 0.500000 Sr\n0.107591 0.607591 0.500000 Sr\n0.607591 0.107591 0.500000 Sr\n0.250000 0.750000 0.500000 Ca\n0.750000 0.250000 0.500000 Ca\n0.500000 0.500000 0.000000 Tl\n0.822262 0.822262 0.000000 Cu\n0.320435 0.320435 0.000000 Cu\n0.679565 0.679565 0.000000 Cu\n0.177738 0.177738 0.000000 Cu\n0.000000 0.000000 0.000000 Pb\n0.065302 0.065302 0.500640 O\n0.564662 0.564662 0.499360 O\n0.065302 0.564662 0.000000 O\n0.564662 0.065302 0.000000 O\n0.934698 0.934698 0.499360 O\n0.435338 0.435338 0.500640 O\n0.934698 0.435338 0.000000 O\n0.435338 0.934698 0.000000 O\n0.912880 0.912880 0.000000 O\n0.415060 0.415060 0.000000 O\n0.584940 0.584940 0.000000 O\n0.087120 0.087120 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:42:20.827641Z",
"structure_string": "Rb6 Cr2 H12 O12\n1.0\n5.947927 -5.512194 0.000000\n5.947927 5.512194 0.000000\n0.839544 0.000000 8.065809\nRb Cr H O\n6 2 12 12\ndirect\n0.358360 0.141640 0.750000 Rb\n0.141640 0.750000 0.358360 Rb\n0.750000 0.358360 0.141640 Rb\n0.641640 0.858360 0.250000 Rb\n0.858360 0.250000 0.641640 Rb\n0.250000 0.641640 0.858360 Rb\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.905216 0.779515 0.640212 H\n0.779515 0.640212 0.905216 H\n0.640212 0.905216 0.779515 H\n0.720485 0.594784 0.859788 H\n0.594784 0.859788 0.720485 H\n0.859788 0.720485 0.594784 H\n0.094784 0.220485 0.359788 H\n0.220485 0.359788 0.094784 H\n0.359788 0.094784 0.220485 H\n0.279515 0.405216 0.140212 H\n0.405216 0.140212 0.279515 H\n0.140212 0.279515 0.405216 H\n0.053592 0.954839 0.785232 O\n0.954839 0.785232 0.053592 O\n0.785232 0.053592 0.954839 O\n0.545161 0.446408 0.714768 O\n0.446408 0.714768 0.545161 O\n0.714768 0.545161 0.446408 O\n0.946408 0.045161 0.214768 O\n0.045161 0.214768 0.946408 O\n0.214768 0.946408 0.045161 O\n0.454839 0.553592 0.285232 O\n0.553592 0.285232 0.454839 O\n0.285232 0.454839 0.553592 O\n",
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"elements": [
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"H",
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],
"chemical_system": "Cr-H-O-Rb",
"density": 2.5772969795077096,
"density_atomic": 0.06050369878900054,
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"volume_molar": 9.953343151798869,
"formula_full": "Rb6 Cr2 H12 O12",
"formula_reduced": "Rb3Cr(HO)6",
"formula_anonymous": "AB3C6D6",
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"energy_per_atom": -4.7221817137499995,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -138.86781484,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.9982082,
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"updated_at": "2021-11-28T01:35:41.562000Z",
"spacegroup": 167
},
{
"id": "mp-31180",
"created_at": "2022-09-04T14:42:20.829104Z",
"structure_string": "Dy2 Al8 Ni2\n1.0\n2.029322 -7.708067 0.000000\n2.029322 7.708067 0.000000\n0.000000 0.000000 6.614478\nDy Al Ni\n2 8 2\ndirect\n0.117409 0.882591 0.750000 Dy\n0.882591 0.117409 0.250000 Dy\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.923749 0.076251 0.750000 Al\n0.076251 0.923749 0.250000 Al\n0.311476 0.688524 0.947265 Al\n0.688524 0.311476 0.052735 Al\n0.688524 0.311476 0.447265 Al\n0.311476 0.688524 0.552735 Al\n0.773568 0.226432 0.750000 Ni\n0.226432 0.773568 0.250000 Ni\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Al-Dy-Ni",
"density": 5.282150401247553,
"density_atomic": 0.05799081728969925,
"volume": 206.92931330925606,
"volume_molar": 10.384645434320678,
"formula_full": "Dy2 Al8 Ni2",
"formula_reduced": "DyAl4Ni",
"formula_anonymous": "ABC4",
"energy": -57.37248504,
"energy_per_atom": -4.78104042,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -57.37248504,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 7.21e-05,
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"updated_at": "2021-11-28T01:35:47.128000Z",
"spacegroup": 63
},
{
"id": "mp-1293197",
"created_at": "2022-09-04T14:42:20.835576Z",
"structure_string": "Al2 Fe4 O8\n1.0\n5.192454 0.002784 3.001977\n1.728067 4.823435 3.010990\n0.037020 0.037408 5.940374\nAl Fe O\n2 4 8\ndirect\n0.882342 0.867255 0.867538 Al\n0.117660 0.132736 0.132468 Al\n0.499951 0.499999 0.500032 Fe\n0.499994 0.500020 0.999986 Fe\n0.000014 0.500059 0.499939 Fe\n0.500013 0.999959 0.500029 Fe\n0.237258 0.256402 0.257168 O\n0.756880 0.738446 0.247825 O\n0.251403 0.743200 0.743711 O\n0.756882 0.247359 0.738625 O\n0.748601 0.256803 0.256291 O\n0.243123 0.752632 0.261379 O\n0.243129 0.261542 0.752177 O\n0.762751 0.743589 0.742832 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.55324299529989,
"density_atomic": 0.09470701509735963,
"volume": 147.82431888079125,
"volume_molar": 6.35870611465179,
"formula_full": "Al2 Fe4 O8",
"formula_reduced": "Al(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -112.23721024999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.648000Z",
"spacegroup": 74
}
]
}