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{
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{
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{
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{
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"id": "mp-1189230",
"created_at": "2022-09-04T14:39:22.994690Z",
"structure_string": "Ca6 Tl10\n1.0\n4.156904 -5.255289 0.000000\n4.156904 5.255289 0.000000\n0.000000 0.000000 10.871777\nCa Tl\n6 10\ndirect\n0.085689 0.085689 0.250000 Ca\n0.914311 0.914311 0.750000 Ca\n0.286233 0.713767 0.000000 Ca\n0.286233 0.713767 0.500000 Ca\n0.713767 0.286233 0.000000 Ca\n0.713767 0.286233 0.500000 Ca\n0.525588 0.525588 0.750000 Tl\n0.474412 0.474412 0.250000 Tl\n0.444498 0.017803 0.750000 Tl\n0.982197 0.555502 0.250000 Tl\n0.555502 0.982197 0.250000 Tl\n0.017803 0.444498 0.750000 Tl\n0.203970 0.203970 0.965030 Tl\n0.796030 0.796030 0.034970 Tl\n0.203970 0.203970 0.534970 Tl\n0.796030 0.796030 0.465030 Tl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ca",
"Tl"
],
"chemical_system": "Ca-Tl",
"density": 7.985558530792299,
"density_atomic": 0.03368393747497827,
"volume": 475.0038504817146,
"volume_molar": 17.878375307142992,
"formula_full": "Ca6 Tl10",
"formula_reduced": "Ca3Tl5",
"formula_anonymous": "A3B5",
"energy": -41.04403514,
"energy_per_atom": -2.56525219625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.04403514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.352000Z",
"spacegroup": 63
},
{
"id": "mp-29684",
"created_at": "2022-09-04T14:39:22.999170Z",
"structure_string": "La10 Sb6 Br2\n1.0\n4.835418 -8.375190 0.000000\n4.835418 8.375190 0.000000\n0.000000 0.000000 6.802312\nLa Sb Br\n10 6 2\ndirect\n0.274662 0.000000 0.250000 La\n0.000000 0.725338 0.750000 La\n0.725338 0.725338 0.250000 La\n0.274662 0.274662 0.750000 La\n0.725338 0.000000 0.750000 La\n0.000000 0.274662 0.250000 La\n0.666667 0.333333 0.500000 La\n0.333333 0.666667 0.000000 La\n0.333333 0.666667 0.500000 La\n0.666667 0.333333 0.000000 La\n0.616999 0.616999 0.750000 Sb\n0.000000 0.616999 0.250000 Sb\n0.616999 0.000000 0.250000 Sb\n0.383001 0.000000 0.750000 Sb\n0.000000 0.383001 0.750000 Sb\n0.383001 0.383001 0.250000 Sb\n0.000000 0.000000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Sb",
"Br"
],
"chemical_system": "Br-La-Sb",
"density": 6.870031556558538,
"density_atomic": 0.032670612051184114,
"volume": 550.9538655657848,
"volume_molar": 18.432898503907072,
"formula_full": "La10 Sb6 Br2",
"formula_reduced": "La5Sb3Br",
"formula_anonymous": "AB3C5",
"energy": -101.9219935,
"energy_per_atom": -5.662332972222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.7019935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0098013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.039000Z",
"spacegroup": 193
}
]
}