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{
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{
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{
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{
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"id": "mp-542806",
"created_at": "2022-09-04T14:39:25.257155Z",
"structure_string": "Ce6 Cu2 Sn2 Se14\n1.0\n5.309394 -9.196140 0.000000\n5.309394 9.196140 0.000000\n0.000000 0.000000 6.368374\nCe Cu Sn Se\n6 2 2 14\ndirect\n0.137031 0.357692 0.754122 Ce\n0.779340 0.137031 0.254122 Ce\n0.357692 0.220660 0.254122 Ce\n0.642308 0.779340 0.754122 Ce\n0.220660 0.862969 0.754122 Ce\n0.862969 0.642308 0.254122 Ce\n0.000000 0.000000 0.713839 Cu\n0.000000 0.000000 0.213839 Cu\n0.333333 0.666667 0.330952 Sn\n0.666667 0.333333 0.830952 Sn\n0.333333 0.666667 0.928089 Se\n0.666667 0.333333 0.428089 Se\n0.843916 0.099988 0.728530 Se\n0.743928 0.843916 0.228530 Se\n0.099988 0.256072 0.228530 Se\n0.900012 0.743928 0.728530 Se\n0.256072 0.156084 0.728530 Se\n0.156084 0.900012 0.228530 Se\n0.488812 0.919524 0.506621 Se\n0.569288 0.488812 0.006621 Se\n0.919524 0.430712 0.006621 Se\n0.080476 0.569288 0.506621 Se\n0.430712 0.511188 0.506621 Se\n0.511188 0.080476 0.006621 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ce",
"Cu",
"Sn",
"Se"
],
"chemical_system": "Ce-Cu-Se-Sn",
"density": 6.169838598197217,
"density_atomic": 0.03859243279045349,
"volume": 621.883573142785,
"volume_molar": 15.60446005749003,
"formula_full": "Ce6 Cu2 Sn2 Se14",
"formula_reduced": "Ce3CuSnSe7",
"formula_anonymous": "ABC3D7",
"energy": -137.92579404,
"energy_per_atom": -5.746908085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.31779404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9968524,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.832000Z",
"spacegroup": 173
},
{
"id": "mp-1232115",
"created_at": "2022-09-04T14:39:25.265545Z",
"structure_string": "Lu4 Mg2 S8\n1.0\n-4.048509 4.048509 4.176328\n4.048509 -4.048509 4.176328\n4.048509 4.048509 -4.176328\nLu Mg S\n4 2 8\ndirect\n0.875000 0.757450 0.382451 Lu\n0.507450 0.125000 0.882450 Lu\n0.375000 0.492549 0.617549 Lu\n0.242549 0.625000 0.117549 Lu\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.507951 0.379976 0.259935 S\n0.751984 0.492049 0.872025 S\n0.120041 0.248016 0.740065 S\n0.620024 0.879959 0.127975 S\n0.242049 0.001984 0.372025 S\n0.998016 0.370041 0.240065 S\n0.629959 0.870024 0.627975 S\n0.129976 0.757951 0.759935 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Lu",
"Mg",
"S"
],
"chemical_system": "Lu-Mg-S",
"density": 6.094940714373763,
"density_atomic": 0.05113087517178871,
"volume": 273.8071654937065,
"volume_molar": 11.777894940712255,
"formula_full": "Lu4 Mg2 S8",
"formula_reduced": "Lu2MgS4",
"formula_anonymous": "AB2C4",
"energy": -83.25951812,
"energy_per_atom": -5.947108437142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.23551812,
"band_gap": 2.6067,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.976000Z",
"spacegroup": 122
}
]
}