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{
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{
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{
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{
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"structure_string": "Hf1 Nb1\n1.0\n1.724740 -2.428858 0.000000\n1.724740 2.428858 0.000000\n0.000000 0.000000 4.802594\nHf Nb\n1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n",
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{
"id": "mp-1521619",
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"structure_string": "Ca1 Eu1 Nb1 Fe1 O6\n1.0\n0.000000 -3.998983 -3.998983\n3.998983 -0.000000 -3.998983\n3.998983 -3.998983 0.000000\nCa Eu Nb Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Nb\n0.000000 -0.000000 -0.000000 Fe\n0.750140 0.249860 0.249860 O\n0.249860 0.750140 0.750140 O\n0.750140 0.249860 0.750140 O\n0.249860 0.750140 0.249860 O\n0.750140 0.750140 0.249860 O\n0.249860 0.249860 0.750140 O\n",
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{
"id": "mp-1174058",
"created_at": "2022-09-04T14:43:12.556493Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n2.941442 0.000000 0.000000\n0.106230 5.060522 0.000000\n0.282861 1.776876 9.687208\nLi Mn Co O\n4 1 3 8\ndirect\n0.998542 0.750212 0.748890 Li\n0.496543 0.751582 0.246039 Li\n0.503457 0.248418 0.753961 Li\n0.001458 0.249788 0.251110 Li\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.490785 0.868798 0.884197 O\n0.019648 0.877813 0.394444 O\n0.995886 0.369399 0.882920 O\n0.464086 0.361426 0.386285 O\n0.535914 0.638574 0.613715 O\n0.004114 0.630601 0.117080 O\n0.980352 0.122187 0.605556 O\n0.509215 0.131202 0.115803 O\n",
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"formula_full": "Li4 Mn1 Co3 O8",
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{
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"structure_string": "Mg12 Si10\n1.0\n4.133544 0.000000 0.000000\n0.000000 7.041861 0.000000\n0.000000 2.251264 14.506026\nMg Si\n12 10\ndirect\n0.500000 0.408851 0.047253 Mg\n0.500000 0.777526 0.436482 Mg\n0.000000 0.319425 0.708158 Mg\n0.500000 0.980679 0.214705 Mg\n0.500000 0.461892 0.286042 Mg\n0.500000 0.582639 0.800145 Mg\n0.000000 0.843927 0.594754 Mg\n0.000000 0.438202 0.477511 Mg\n0.000000 0.659449 0.152476 Mg\n0.500000 0.106632 0.881346 Mg\n0.000000 0.714918 0.945214 Mg\n0.000000 0.077999 0.046060 Mg\n0.500000 0.167237 0.426187 Si\n0.500000 0.236365 0.576685 Si\n0.000000 0.364320 0.899728 Si\n0.000000 0.270770 0.191013 Si\n0.000000 0.737104 0.324453 Si\n0.500000 0.560999 0.609436 Si\n0.000000 0.907329 0.780923 Si\n0.000000 0.080983 0.347898 Si\n0.500000 0.818709 0.048193 Si\n0.500000 0.987695 0.701729 Si\n",
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{
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{
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{
"id": "mp-861577",
"created_at": "2022-09-04T14:43:14.223485Z",
"structure_string": "Li8 V4 O12\n1.0\n-0.000017 -3.077181 5.030981\n-3.507924 -4.152865 -2.539982\n5.874488 -1.190332 -2.456368\nLi V O\n8 4 12\ndirect\n0.833275 0.333332 0.333319 Li\n0.333389 0.333346 0.333343 Li\n0.833285 0.833326 0.333334 Li\n0.333379 0.833330 0.333328 Li\n0.001515 0.494808 0.005986 Li\n0.501497 0.494824 0.006012 Li\n0.165151 0.171860 0.660685 Li\n0.665171 0.171844 0.660659 Li\n0.004736 0.012026 0.019445 V\n0.161933 0.654644 0.647229 V\n0.504727 0.012131 0.019415 V\n0.661940 0.654537 0.647256 V\n0.749097 0.226635 0.996410 O\n0.249118 0.226657 0.996438 O\n0.917549 0.440011 0.670228 O\n0.417571 0.440034 0.670257 O\n0.920626 0.898715 0.681830 O\n0.420598 0.898713 0.681838 O\n0.246040 0.767949 0.984833 O\n0.746069 0.767950 0.984826 O\n0.089374 0.593269 0.357710 O\n0.589368 0.593345 0.357729 O\n0.077292 0.073396 0.308955 O\n0.577297 0.073319 0.308935 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.466572191845134,
"density_atomic": 0.11102218297299626,
"volume": 216.17301477343028,
"volume_molar": 5.424268014496486,
"formula_full": "Li8 V4 O12",
"formula_reduced": "Li2VO3",
"formula_anonymous": "AB2C3",
"energy": -170.40386549000002,
"energy_per_atom": -7.100161062083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.35986549,
"band_gap": 1.7996999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.616000Z",
"spacegroup": 12
},
{
"id": "mp-973442",
"created_at": "2022-09-04T14:43:15.101736Z",
"structure_string": "Lu2 Ag1 Pt1\n1.0\n0.000000 3.484464 3.484464\n3.484464 0.000000 3.484464\n3.484464 3.484464 0.000000\nLu Ag Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Ag",
"Pt"
],
"chemical_system": "Ag-Lu-Pt",
"density": 12.812935651432989,
"density_atomic": 0.047273967235586876,
"volume": 84.61316521345138,
"volume_molar": 12.738809776613493,
"formula_full": "Lu2 Ag1 Pt1",
"formula_reduced": "Lu2AgPt",
"formula_anonymous": "ABC2",
"energy": -21.33886581,
"energy_per_atom": -5.3347164525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.33886581,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.301000Z",
"spacegroup": 225
}
]
}