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{
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{
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{
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"density": 10.623079410036643,
"density_atomic": 0.03956505650560601,
"volume": 101.09931220326291,
"volume_molar": 15.220857220680873,
"formula_full": "Er2 Tl1 Ag1",
"formula_reduced": "Er2TlAg",
"formula_anonymous": "ABC2",
"energy": -15.69238042,
"energy_per_atom": -3.923095105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.69238042,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.632000Z",
"spacegroup": 225
},
{
"id": "mp-567702",
"created_at": "2022-09-04T14:45:28.867793Z",
"structure_string": "Cs6 Re6 Cl24\n1.0\n7.185650 -7.229388 0.000000\n7.185650 7.229388 0.000000\n0.000000 0.000000 10.968213\nCs Re Cl\n6 6 24\ndirect\n0.803075 0.442074 0.750000 Cs\n0.483445 0.299016 0.250000 Cs\n0.299016 0.483445 0.750000 Cs\n0.000894 0.000894 0.000000 Cs\n0.442074 0.803075 0.250000 Cs\n0.000894 0.000894 0.500000 Cs\n0.013651 0.448208 0.362874 Re\n0.448208 0.013651 0.637126 Re\n0.635819 0.920736 0.750000 Re\n0.448208 0.013651 0.862874 Re\n0.920736 0.635819 0.250000 Re\n0.013651 0.448208 0.137126 Re\n0.526602 0.226915 0.898396 Cl\n0.699997 0.573639 0.250000 Cl\n0.329279 0.821550 0.602389 Cl\n0.065614 0.335914 0.929137 Cl\n0.634395 0.922980 0.971784 Cl\n0.775269 0.103208 0.750000 Cl\n0.226915 0.526602 0.398396 Cl\n0.335914 0.065614 0.429137 Cl\n0.821550 0.329279 0.397611 Cl\n0.573639 0.699997 0.750000 Cl\n0.922980 0.634395 0.471784 Cl\n0.264234 0.104206 0.750000 Cl\n0.922980 0.634395 0.028216 Cl\n0.226915 0.526602 0.101604 Cl\n0.634395 0.922980 0.528216 Cl\n0.865928 0.808749 0.750000 Cl\n0.065614 0.335914 0.570863 Cl\n0.329279 0.821550 0.897611 Cl\n0.103208 0.775269 0.250000 Cl\n0.821550 0.329279 0.102389 Cl\n0.526602 0.226915 0.601604 Cl\n0.335914 0.065614 0.070863 Cl\n0.104206 0.264234 0.250000 Cl\n0.808749 0.865928 0.250000 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"Re",
"Cl"
],
"chemical_system": "Cl-Cs-Re",
"density": 4.029921911150542,
"density_atomic": 0.03159141187989147,
"volume": 1139.550208672841,
"volume_molar": 19.062588221431174,
"formula_full": "Cs6 Re6 Cl24",
"formula_reduced": "CsReCl4",
"formula_anonymous": "ABC4",
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"energy_per_atom": -4.997298412222222,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -165.16674283999998,
"band_gap": 1.1342,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.570000Z",
"spacegroup": 40
}
]
}