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"id": "mp-1208658",
"created_at": "2022-09-04T14:43:01.457825Z",
"structure_string": "Ta2 P8 S20 Cl10\n1.0\n10.127260 0.000000 0.000000\n4.365619 10.642549 0.000000\n4.550700 2.421526 10.957278\nTa P S Cl\n2 8 20 10\ndirect\n0.457205 0.370015 0.658425 Ta\n0.542795 0.629985 0.341575 Ta\n0.479449 0.174769 0.237463 P\n0.520551 0.825231 0.762537 P\n0.194125 0.148216 0.161476 P\n0.805875 0.851784 0.838524 P\n0.199383 0.447996 0.162275 P\n0.800617 0.552004 0.837725 P\n0.119786 0.229170 0.435016 P\n0.880214 0.770830 0.564984 P\n0.349808 0.153965 0.422951 S\n0.650192 0.846035 0.577049 S\n0.154521 0.627092 0.083364 S\n0.845479 0.372908 0.916636 S\n0.994749 0.789657 0.396214 S\n0.005251 0.210343 0.603786 S\n0.146973 0.056474 0.081224 S\n0.853027 0.943526 0.918776 S\n0.071765 0.426738 0.348091 S\n0.928235 0.573262 0.651909 S\n0.428984 0.372948 0.151473 S\n0.571016 0.627052 0.848527 S\n0.424228 0.074251 0.149940 S\n0.575772 0.925749 0.850060 S\n0.065915 0.128239 0.347288 S\n0.934085 0.871761 0.652712 S\n0.687595 0.106275 0.226904 S\n0.312405 0.893725 0.773096 S\n0.145774 0.346210 0.075351 S\n0.854226 0.653790 0.924649 S\n0.366771 0.487932 0.466604 Cl\n0.633229 0.512068 0.533396 Cl\n0.627501 0.219171 0.545041 Cl\n0.372499 0.780829 0.454959 Cl\n0.281364 0.264568 0.734585 Cl\n0.718636 0.735432 0.265415 Cl\n0.426765 0.708731 0.192351 Cl\n0.573235 0.291269 0.807649 Cl\n0.703509 0.451442 0.261739 Cl\n0.296491 0.548558 0.738261 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ta",
"P",
"S",
"Cl"
],
"chemical_system": "Cl-P-S-Ta",
"density": 2.2574773301374274,
"density_atomic": 0.0338703506377446,
"volume": 1180.9738974306517,
"volume_molar": 17.77997761053297,
"formula_full": "Ta2 P8 S20 Cl10",
"formula_reduced": "TaP4(S2Cl)5",
"formula_anonymous": "AB4C5D10",
"energy": -204.96242177,
"energy_per_atom": -5.12406054425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.76242177,
"band_gap": 1.7349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.566000Z",
"spacegroup": 2
}
]
}