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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.01845797,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0404228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.965000Z",
"spacegroup": 12
},
{
"id": "mp-5193",
"created_at": "2022-09-04T14:44:25.326098Z",
"structure_string": "Sr4 Zr4 S12\n1.0\n6.792156 0.000000 0.000000\n0.000000 7.184203 0.000000\n0.000000 0.000000 9.846142\nSr Zr S\n4 4 12\ndirect\n0.475011 0.080130 0.250000 Sr\n0.975011 0.419870 0.750000 Sr\n0.024989 0.580130 0.250000 Sr\n0.524989 0.919870 0.750000 Sr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.500000 Zr\n0.401723 0.519885 0.750000 S\n0.901723 0.980115 0.250000 S\n0.098277 0.019885 0.750000 S\n0.598277 0.480115 0.250000 S\n0.192293 0.303219 0.050523 S\n0.692293 0.196781 0.949477 S\n0.307707 0.803219 0.449477 S\n0.807707 0.696781 0.550523 S\n0.192293 0.303219 0.449477 S\n0.692293 0.196781 0.550523 S\n0.307707 0.803219 0.050523 S\n0.807707 0.696781 0.949477 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Zr",
"S"
],
"chemical_system": "S-Sr-Zr",
"density": 3.802340687010262,
"density_atomic": 0.04162724348649472,
"volume": 480.4545851441898,
"volume_molar": 14.466825702628581,
"formula_full": "Sr4 Zr4 S12",
"formula_reduced": "SrZrS3",
"formula_anonymous": "ABC3",
"energy": -132.16512576,
"energy_per_atom": -6.608256288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.12912576,
"band_gap": 1.1777000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017703,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.647000Z",
"spacegroup": 62
}
]
}