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{
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{
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"id": "mp-568135",
"created_at": "2022-09-04T14:41:16.041660Z",
"structure_string": "Cs8 Sc12 C2 Cl26\n1.0\n-7.766240 7.766240 5.261161\n7.766240 -7.766240 5.261161\n7.766240 7.766240 -5.261161\nCs Sc C Cl\n8 12 2 26\ndirect\n0.345142 0.345142 0.690283 Cs\n0.654858 0.345142 0.000000 Cs\n0.654858 0.654858 0.309717 Cs\n0.595142 0.404858 0.500000 Cs\n0.904858 0.095142 0.500000 Cs\n0.345142 0.654858 0.000000 Cs\n0.595142 0.095142 0.190283 Cs\n0.904858 0.404858 0.809717 Cs\n0.001756 0.146298 0.144541 Sc\n0.396298 0.751756 0.644541 Sc\n0.107215 0.751756 0.355459 Sc\n0.213740 0.213740 0.000000 Sc\n0.001756 0.857215 0.855459 Sc\n0.036260 0.536260 0.500000 Sc\n0.463740 0.963740 0.500000 Sc\n0.853702 0.998244 0.855459 Sc\n0.786260 0.786260 0.000000 Sc\n0.142785 0.998244 0.144541 Sc\n0.248244 0.603702 0.355459 Sc\n0.248244 0.892785 0.644541 Sc\n0.000000 0.000000 0.000000 C\n0.250000 0.750000 0.500000 C\n0.753967 0.920501 0.166534 Cl\n0.835210 0.164790 0.000000 Cl\n0.164790 0.835210 0.000000 Cl\n0.247452 0.081032 0.833580 Cl\n0.496033 0.829499 0.333466 Cl\n0.412567 0.246033 0.166534 Cl\n0.586128 0.752548 0.833580 Cl\n0.918968 0.752548 0.166420 Cl\n0.663872 0.997452 0.666420 Cl\n0.414790 0.914790 0.829580 Cl\n0.247452 0.413872 0.166420 Cl\n0.002548 0.668968 0.666420 Cl\n0.496033 0.162567 0.666534 Cl\n0.835210 0.835210 0.670420 Cl\n0.414790 0.585210 0.500000 Cl\n0.079499 0.246033 0.833466 Cl\n0.750000 0.250000 0.500000 Cl\n0.170501 0.503967 0.666534 Cl\n0.002548 0.336128 0.333580 Cl\n0.164790 0.164790 0.329580 Cl\n0.085210 0.585210 0.170420 Cl\n0.753967 0.587433 0.833466 Cl\n0.085210 0.914790 0.500000 Cl\n0.331032 0.997452 0.333580 Cl\n0.837433 0.503967 0.333466 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cs",
"Sc",
"C",
"Cl"
],
"chemical_system": "C-Cl-Cs-Sc",
"density": 3.334056198146417,
"density_atomic": 0.03781621331715264,
"volume": 1269.2968383015814,
"volume_molar": 15.924758805156422,
"formula_full": "Cs8 Sc12 C2 Cl26",
"formula_reduced": "Cs4Sc6CCl13",
"formula_anonymous": "AB4C6D13",
"energy": -254.90778278,
"energy_per_atom": -5.3105788079166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.94378278,
"band_gap": 0.4067000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9991874,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.580000Z",
"spacegroup": 141
},
{
"id": "mp-1206683",
"created_at": "2022-09-04T14:48:02.014254Z",
"structure_string": "Pb1 S2\n1.0\n1.937621 -3.356059 0.000000\n1.937621 3.356059 0.000000\n0.000000 0.000000 6.099749\nPb S\n1 2\ndirect\n0.000000 0.000000 0.000000 Pb\n0.333333 0.666667 0.252666 S\n0.666667 0.333333 0.747334 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Pb",
"S"
],
"chemical_system": "Pb-S",
"density": 5.679453291767977,
"density_atomic": 0.037816460223372005,
"volume": 79.33053443605719,
"volume_molar": 15.924654831332122,
"formula_full": "Pb1 S2",
"formula_reduced": "PbS2",
"formula_anonymous": "AB2",
"energy": -12.85171348,
"energy_per_atom": -4.283904493333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.84571348,
"band_gap": 0.4437000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.986000Z",
"spacegroup": 164
}
]
}