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{
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{
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{
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{
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"created_at": "2022-09-04T14:44:04.427066Z",
"structure_string": "Ca1 Ce1 V2 O8\n1.0\n-3.648331 3.648331 3.215381\n3.648331 -3.648331 3.215381\n3.648331 3.648331 -3.215381\nCa Ce V O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Ce\n0.750000 0.250000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.929464 0.608194 0.678729 O\n0.479326 0.667206 0.812119 O\n0.855087 0.667206 0.187881 O\n0.929464 0.250735 0.321271 O\n0.332794 0.144913 0.812119 O\n0.749265 0.070536 0.678729 O\n0.391806 0.070536 0.321271 O\n0.332794 0.520674 0.187881 O\n",
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{
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"structure_string": "Nd1 Lu1 Mg2\n1.0\n0.000000 3.806020 3.806020\n3.806020 0.000000 3.806020\n3.806020 3.806020 0.000000\nNd Lu Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
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"structure_string": "Li8 Fe2 Te2 W4 O24\n1.0\n5.492750 -0.013251 -0.003770\n0.589424 9.162020 -0.003911\n0.597634 3.268477 8.574470\nLi Fe Te W O\n8 2 2 4 24\ndirect\n0.588774 0.623227 0.633479 Li\n0.593511 0.146695 0.130662 Li\n0.048315 0.147829 0.658537 Li\n0.066153 0.651443 0.151160 Li\n0.599697 0.893473 0.906057 Li\n0.586278 0.408186 0.402087 Li\n0.946170 0.354490 0.857173 Li\n0.961917 0.863500 0.350156 Li\n0.014138 0.504659 0.497457 Fe\n0.014886 0.999836 0.001052 Fe\n0.523088 0.003964 0.506881 Te\n0.497100 0.501525 0.004800 Te\n0.016775 0.741455 0.751851 W\n0.007698 0.252733 0.256998 W\n0.498766 0.252053 0.752290 W\n0.501969 0.760824 0.245466 W\n0.830540 0.866894 0.559629 O\n0.787561 0.365423 0.060776 O\n0.986752 0.920250 0.810858 O\n0.982249 0.438866 0.301452 O\n0.188528 0.185239 0.860451 O\n0.194932 0.689764 0.361093 O\n0.314528 0.773380 0.648030 O\n0.307280 0.312484 0.122383 O\n0.313895 0.371467 0.571437 O\n0.312688 0.864525 0.063236 O\n0.509153 0.061391 0.699517 O\n0.484448 0.557289 0.187490 O\n0.490813 0.438579 0.820413 O\n0.514696 0.942230 0.293722 O\n0.689253 0.132656 0.926667 O\n0.684123 0.628313 0.419948 O\n0.678537 0.682385 0.880059 O\n0.677451 0.199036 0.367910 O\n0.792111 0.322171 0.625094 O\n0.801049 0.815097 0.118629 O\n0.961605 0.566302 0.689891 O\n0.989316 0.078169 0.185577 O\n0.176832 0.612324 0.949326 O\n0.151224 0.141077 0.441503 O\n",
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{
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{
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"structure_string": "Mg6 Al1 B1 O8\n1.0\n8.778051 0.000000 0.000000\n-0.000000 4.181096 0.000000\n0.000000 0.000000 4.181096\nMg Al B O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.258431 0.000000 0.500000 Mg\n0.741568 -0.000000 0.500000 Mg\n0.258431 0.500000 0.000000 Mg\n0.741568 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 B\n0.206848 0.000000 0.000000 O\n0.793152 -0.000000 -0.000000 O\n0.250540 0.500000 0.500000 O\n0.749460 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Mg-O",
"density": 3.3720413436612797,
"density_atomic": 0.10426573387416473,
"volume": 153.4540582557059,
"volume_molar": 5.77576211880688,
"formula_full": "Mg6 Al1 B1 O8",
"formula_reduced": "Mg6AlBO8",
"formula_anonymous": "ABC6D8",
"energy": -100.63463498,
"energy_per_atom": -6.28966468625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.13863498,
"band_gap": 1.8286000000000016,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.553000Z",
"spacegroup": 123
},
{
"id": "mp-631399",
"created_at": "2022-09-04T14:44:26.663788Z",
"structure_string": "Os1 Pt1 Cl2\n1.0\n0.000000 3.206663 3.206663\n3.206663 0.000000 3.206663\n3.206663 3.206663 0.000000\nOs Pt Cl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Os\n0.750000 0.750000 0.750000 Pt\n0.000000 0.000000 0.000000 Cl\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Os",
"Pt",
"Cl"
],
"chemical_system": "Cl-Os-Pt",
"density": 11.487709901094474,
"density_atomic": 0.06065547854837047,
"volume": 65.94622770654014,
"volume_molar": 9.928436645994918,
"formula_full": "Os1 Pt1 Cl2",
"formula_reduced": "OsPtCl2",
"formula_anonymous": "ABC2",
"energy": -17.58164121,
"energy_per_atom": -4.3954103025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.35364121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.223000Z",
"spacegroup": 216
}
]
}