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{
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{
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{
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"structure_string": "Er4 Ga12 Ni1\n1.0\n-4.284343 4.284343 4.284343\n4.284343 -4.284343 4.284343\n4.284343 4.284343 -4.284343\nEr Ga Ni\n4 12 1\ndirect\n0.000000 0.000000 0.500000 Er\n0.000000 0.500000 0.000000 Er\n0.500000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.711997 0.711997 0.000000 Ga\n0.288003 0.000000 0.288003 Ga\n0.000000 0.288003 0.288003 Ga\n0.288003 0.288003 0.000000 Ga\n0.711997 0.000000 0.711997 Ga\n0.000000 0.711997 0.711997 Ga\n0.000000 0.000000 0.000000 Ni\n",
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{
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"structure_string": "La4 Cu3 Te1 O12\n1.0\n-3.976403 3.976403 3.976403\n3.976403 -3.976403 3.976403\n3.976403 3.976403 -3.976403\nLa Cu Te O\n4 3 1 12\ndirect\n0.000000 0.500000 0.000000 La\n0.500000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Te\n0.250000 0.750000 0.500000 O\n0.758216 0.000000 0.758216 O\n0.000000 0.758216 0.758216 O\n0.000000 0.241784 0.241784 O\n0.241784 0.241784 0.000000 O\n0.241784 0.000000 0.241784 O\n0.758216 0.758216 0.000000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n",
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"energy": -67.70499972,
"energy_per_atom": -8.463124965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.70499972,
"band_gap": 3.0059000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.443000Z",
"spacegroup": 229
},
{
"id": "mp-1211433",
"created_at": "2022-09-04T14:48:04.552866Z",
"structure_string": "Li12 Yb34 Hg18\n1.0\n-7.747006 7.747006 7.747006\n7.747006 -7.747006 7.747006\n7.747006 7.747006 -7.747006\nLi Yb Hg\n12 34 18\ndirect\n0.304854 0.152427 0.152427 Li\n0.695146 0.847573 0.847573 Li\n0.000000 0.152427 0.847573 Li\n0.000000 0.847573 0.152427 Li\n0.152427 0.304854 0.152427 Li\n0.847573 0.000000 0.152427 Li\n0.847573 0.695146 0.847573 Li\n0.152427 0.000000 0.847573 Li\n0.152427 0.152427 0.304854 Li\n0.847573 0.847573 0.695146 Li\n0.847573 0.152427 0.000000 Li\n0.152427 0.847573 0.000000 Li\n0.454613 0.454613 0.263203 Yb\n0.545387 0.545387 0.736797 Yb\n0.191411 0.191411 0.736797 Yb\n0.808589 0.545387 0.000000 Yb\n0.263203 0.454613 0.454613 Yb\n0.808589 0.808589 0.263203 Yb\n0.191411 0.454613 0.000000 Yb\n0.736797 0.545387 0.545387 Yb\n0.545387 0.808589 0.000000 Yb\n0.736797 0.191411 0.191411 Yb\n0.454613 0.191411 0.000000 Yb\n0.263203 0.808589 0.808589 Yb\n0.000000 0.808589 0.545387 Yb\n0.000000 0.191411 0.454613 Yb\n0.000000 0.545387 0.808589 Yb\n0.000000 0.454613 0.191411 Yb\n0.454613 0.263203 0.454613 Yb\n0.191411 0.000000 0.454613 Yb\n0.545387 0.736797 0.545387 Yb\n0.808589 0.000000 0.545387 Yb\n0.545387 0.000000 0.808589 Yb\n0.454613 0.000000 0.191411 Yb\n0.808589 0.263203 0.808589 Yb\n0.191411 0.736797 0.191411 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Yb\n0.500000 0.750000 0.250000 Yb\n0.500000 0.250000 0.750000 Yb\n0.250000 0.500000 0.750000 Yb\n0.750000 0.500000 0.250000 Yb\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 Yb\n0.587718 0.293859 0.293859 Hg\n0.412282 0.706141 0.706141 Hg\n0.000000 0.293859 0.706141 Hg\n0.000000 0.706141 0.293859 Hg\n0.293859 0.587718 0.293859 Hg\n0.706141 0.000000 0.293859 Hg\n0.706141 0.412282 0.706141 Hg\n0.293859 0.000000 0.706141 Hg\n0.293859 0.293859 0.587718 Hg\n0.706141 0.706141 0.412282 Hg\n0.706141 0.293859 0.000000 Hg\n0.293859 0.706141 0.000000 Hg\n0.000000 0.245159 0.245159 Hg\n0.000000 0.754841 0.754841 Hg\n0.245159 0.000000 0.245159 Hg\n0.754841 0.000000 0.754841 Hg\n0.245159 0.245159 0.000000 Hg\n0.754841 0.754841 0.000000 Hg\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Li",
"Yb",
"Hg"
],
"chemical_system": "Hg-Li-Yb",
"density": 8.55124306000534,
"density_atomic": 0.03441266491627026,
"volume": 1859.7804080479946,
"volume_molar": 17.499780312430094,
"formula_full": "Li12 Yb34 Hg18",
"formula_reduced": "Li6Yb17Hg9",
"formula_anonymous": "A6B9C17",
"energy": -104.94362372,
"energy_per_atom": -1.639744120625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.94362372,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1006493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.768000Z",
"spacegroup": 229
}
]
}