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"structure_string": "Cs8 Cu4 Cl16\n1.0\n7.782382 0.000000 0.000000\n0.000000 9.961568 0.000000\n0.000000 0.000000 12.390006\nCs Cu Cl\n8 4 16\ndirect\n0.250000 0.133781 0.897716 Cs\n0.750000 0.366219 0.397716 Cs\n0.250000 0.633781 0.602284 Cs\n0.250000 0.008904 0.326773 Cs\n0.750000 0.991096 0.673227 Cs\n0.750000 0.866219 0.102284 Cs\n0.250000 0.508904 0.173227 Cs\n0.750000 0.491096 0.826773 Cs\n0.250000 0.731934 0.915996 Cu\n0.250000 0.231934 0.584004 Cu\n0.750000 0.768066 0.415996 Cu\n0.750000 0.268066 0.084004 Cu\n0.516364 0.282542 0.640504 Cl\n0.983636 0.282542 0.640504 Cl\n0.516364 0.782542 0.859496 Cl\n0.250000 0.357922 0.430710 Cl\n0.016364 0.717458 0.359496 Cl\n0.250000 0.857922 0.069290 Cl\n0.483636 0.217458 0.140504 Cl\n0.750000 0.492451 0.119133 Cl\n0.983636 0.782542 0.859496 Cl\n0.250000 0.507549 0.880867 Cl\n0.016364 0.217458 0.140504 Cl\n0.750000 0.992451 0.380867 Cl\n0.483636 0.717458 0.359496 Cl\n0.750000 0.642078 0.569290 Cl\n0.750000 0.142078 0.930710 Cl\n0.250000 0.007549 0.619133 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cs-Cu",
"density": 3.2581715258721373,
"density_atomic": 0.029150517316174067,
"volume": 960.5318388111176,
"volume_molar": 20.65877834922208,
"formula_full": "Cs8 Cu4 Cl16",
"formula_reduced": "Cs2CuCl4",
"formula_anonymous": "AB2C4",
"energy": -101.46078132,
"energy_per_atom": -3.6235993328571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.63678132,
"band_gap": 0.3075,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9983064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.196000Z",
"spacegroup": 62
},
{
"id": "mp-1200207",
"created_at": "2022-09-04T14:46:20.578293Z",
"structure_string": "Cs16 Ga22\n1.0\n17.411761 -5.064957 0.000000\n17.411761 5.064957 0.000000\n15.938401 0.000000 8.648154\nCs Ga\n16 22\ndirect\n0.402890 0.186362 0.842323 Cs\n0.842323 0.402890 0.186362 Cs\n0.186362 0.842323 0.402890 Cs\n0.342323 0.686362 0.902890 Cs\n0.902890 0.342323 0.686362 Cs\n0.686362 0.902890 0.342323 Cs\n0.597110 0.813638 0.157677 Cs\n0.157677 0.597110 0.813638 Cs\n0.813638 0.157677 0.597110 Cs\n0.657677 0.313638 0.097110 Cs\n0.097110 0.657677 0.313638 Cs\n0.313638 0.097110 0.657677 Cs\n0.422184 0.422184 0.422184 Cs\n0.922184 0.922184 0.922184 Cs\n0.577816 0.577816 0.577816 Cs\n0.077816 0.077816 0.077816 Cs\n0.436886 0.063114 0.250000 Ga\n0.250000 0.436886 0.063114 Ga\n0.063114 0.250000 0.436886 Ga\n0.750000 0.563114 0.936886 Ga\n0.936886 0.750000 0.563114 Ga\n0.563114 0.936886 0.750000 Ga\n0.794127 0.794127 0.794127 Ga\n0.294127 0.294127 0.294127 Ga\n0.205873 0.205873 0.205873 Ga\n0.705873 0.705873 0.705873 Ga\n0.032843 0.524923 0.773539 Ga\n0.773539 0.032843 0.524923 Ga\n0.524923 0.773539 0.032843 Ga\n0.273539 0.024923 0.532843 Ga\n0.532843 0.273539 0.024923 Ga\n0.024923 0.532843 0.273539 Ga\n0.967157 0.475077 0.226461 Ga\n0.226461 0.967157 0.475077 Ga\n0.475077 0.226461 0.967157 Ga\n0.726461 0.975077 0.467157 Ga\n0.467157 0.726461 0.975077 Ga\n0.975077 0.467157 0.726461 Ga\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Cs",
"Ga"
],
"chemical_system": "Cs-Ga",
"density": 3.98478570507902,
"density_atomic": 0.024912179612011347,
"volume": 1525.3583023172484,
"volume_molar": 24.173480015760802,
"formula_full": "Cs16 Ga22",
"formula_reduced": "Cs8Ga11",
"formula_anonymous": "A8B11",
"energy": -86.33092911,
"energy_per_atom": -2.271866555526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.33092911,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0281119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.269000Z",
"spacegroup": 167
}
]
}