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{
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{
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{
"id": "mp-1094366",
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"structure_string": "Mg5 Ti1\n1.0\n1.553972 -8.232564 0.000000\n1.553972 8.232564 0.000000\n0.000000 0.000000 5.103897\nMg Ti\n5 1\ndirect\n0.999653 0.000347 0.500000 Mg\n0.329942 0.670058 0.500000 Mg\n0.671212 0.328788 0.500000 Mg\n0.114749 0.885251 0.000000 Mg\n0.439971 0.560029 0.000000 Mg\n0.777806 0.222194 0.000000 Ti\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:45:20.170618Z",
"structure_string": "Cu4 S8\n1.0\n5.799482 0.000000 0.000000\n0.000000 5.799482 0.000000\n0.000000 0.000000 5.799482\nCu S\n4 8\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.898835 0.101165 0.601165 S\n0.101165 0.898835 0.398835 S\n0.898835 0.398835 0.101165 S\n0.601165 0.898835 0.101165 S\n0.601165 0.601165 0.601165 S\n0.398835 0.398835 0.398835 S\n0.398835 0.101165 0.898835 S\n0.101165 0.601165 0.898835 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cu",
"S"
],
"chemical_system": "Cu-S",
"density": 4.347611635120843,
"density_atomic": 0.0615196182028558,
"volume": 195.05972810869864,
"volume_molar": 9.788976160649264,
"formula_full": "Cu4 S8",
"formula_reduced": "CuS2",
"formula_anonymous": "AB2",
"energy": -54.63552939,
"energy_per_atom": -4.5529607825000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.61152939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.768000Z",
"spacegroup": 205
}
]
}