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{
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{
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{
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"id": "mp-1093874",
"created_at": "2022-09-04T14:39:25.058330Z",
"structure_string": "Cs2 Hg1 Se1\n1.0\n-6.697850 7.178748 9.387621\n6.697850 -7.178748 9.387621\n6.697850 7.178748 -9.387621\nCs Hg Se\n2 1 1\ndirect\n0.786125 0.000000 0.786125 Cs\n0.213875 0.000000 0.213875 Cs\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"Hg",
"Se"
],
"chemical_system": "Cs-Hg-Se",
"density": 0.5015721724843325,
"density_atomic": 0.002215441704014194,
"volume": 1805.509029080899,
"volume_molar": 271.8257379144027,
"formula_full": "Cs2 Hg1 Se1",
"formula_reduced": "Cs2HgSe",
"formula_anonymous": "ABC2",
"energy": -6.833578360000001,
"energy_per_atom": -1.7083945900000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.36157836,
"band_gap": 0.8032000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.720000Z",
"spacegroup": 71
},
{
"id": "mp-18008",
"created_at": "2022-09-04T14:39:18.138051Z",
"structure_string": "Ba8 Hg4 S12\n1.0\n4.408637 0.000000 0.000000\n0.000000 9.068369 0.000000\n0.000000 0.000000 17.537967\nBa Hg S\n8 4 12\ndirect\n0.250000 0.759943 0.539340 Ba\n0.250000 0.922155 0.283849 Ba\n0.750000 0.577845 0.783849 Ba\n0.250000 0.422155 0.216151 Ba\n0.250000 0.259943 0.960660 Ba\n0.750000 0.740057 0.039340 Ba\n0.750000 0.240057 0.460660 Ba\n0.750000 0.077845 0.716151 Ba\n0.750000 0.123800 0.133027 Hg\n0.250000 0.876200 0.866973 Hg\n0.750000 0.623800 0.366973 Hg\n0.250000 0.376200 0.633027 Hg\n0.250000 0.314529 0.777712 S\n0.750000 0.685471 0.222288 S\n0.250000 0.814529 0.722288 S\n0.750000 0.185471 0.277712 S\n0.250000 0.483485 0.403758 S\n0.750000 0.516515 0.596242 S\n0.250000 0.983485 0.096242 S\n0.750000 0.016515 0.903758 S\n0.250000 0.117563 0.571750 S\n0.750000 0.382437 0.071750 S\n0.250000 0.617563 0.928250 S\n0.750000 0.882437 0.428250 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Hg",
"S"
],
"chemical_system": "Ba-Hg-S",
"density": 5.4133510621431915,
"density_atomic": 0.03422933550995398,
"volume": 701.1529625814891,
"volume_molar": 17.593507645653084,
"formula_full": "Ba8 Hg4 S12",
"formula_reduced": "Ba2HgS3",
"formula_anonymous": "AB2C3",
"energy": -107.01886736999998,
"energy_per_atom": -4.4591194737499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.98286736999998,
"band_gap": 1.3589999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003626,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.757000Z",
"spacegroup": 62
}
]
}