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"structure_string": "Cu10 Hg2 Sb4 S13\n1.0\n-5.192408 5.192408 5.473474\n5.192408 -5.192408 5.473474\n5.192408 5.192408 -5.473474\nCu Hg Sb S\n10 2 4 13\ndirect\n0.236359 0.500000 0.736359 Cu\n0.500000 0.236359 0.736359 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.763641 0.263641 Cu\n0.763641 0.500000 0.263641 Cu\n0.750000 0.250000 0.500000 Cu\n0.225569 0.000000 0.225569 Cu\n0.000000 0.774431 0.774431 Cu\n0.774431 0.000000 0.774431 Cu\n0.000000 0.225569 0.225569 Cu\n0.763815 0.763815 0.000000 Hg\n0.236185 0.236185 0.000000 Hg\n0.015732 0.468594 0.000000 Sb\n0.468594 0.015732 0.000000 Sb\n0.984268 0.984268 0.452861 Sb\n0.531406 0.531406 0.547139 Sb\n0.000000 0.000000 0.000000 S\n0.746105 0.482425 0.000000 S\n0.245295 0.771552 0.254449 S\n0.990846 0.517104 0.745551 S\n0.482425 0.746105 0.000000 S\n0.517104 0.990846 0.745551 S\n0.771552 0.245295 0.254449 S\n0.253895 0.253895 0.736320 S\n0.754705 0.009154 0.526258 S\n0.009154 0.754705 0.526258 S\n0.517575 0.517575 0.263680 S\n0.482896 0.228448 0.473742 S\n0.228448 0.482896 0.473742 S\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Cu",
"Hg",
"Sb",
"S"
],
"chemical_system": "Cu-Hg-S-Sb",
"density": 5.458931794384934,
"density_atomic": 0.04912893235671783,
"volume": 590.2835378028437,
"volume_molar": 12.257829492963813,
"formula_full": "Cu10 Hg2 Sb4 S13",
"formula_reduced": "Cu10Hg2Sb4S13",
"formula_anonymous": "A2B4C10D13",
"energy": -123.99362849,
"energy_per_atom": -4.275642361724138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.45462849000002,
"band_gap": 0.0259999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.772000Z",
"spacegroup": 121
},
{
"id": "mp-865375",
"created_at": "2022-09-04T14:42:16.697276Z",
"structure_string": "Tm2 Os1 Rh1\n1.0\n0.000000 3.372322 3.372322\n3.372322 0.000000 3.372322\n3.372322 3.372322 0.000000\nTm Os Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Os",
"Rh"
],
"chemical_system": "Os-Rh-Tm",
"density": 13.660419985050096,
"density_atomic": 0.052148628185459005,
"volume": 76.70383937568947,
"volume_molar": 11.548032938820812,
"formula_full": "Tm2 Os1 Rh1",
"formula_reduced": "Tm2OsRh",
"formula_anonymous": "ABC2",
"energy": -29.87033976,
"energy_per_atom": -7.46758494,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.87033976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0113345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.901000Z",
"spacegroup": 225
}
]
}