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{
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{
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{
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"id": "mp-559879",
"created_at": "2022-09-04T14:39:35.179425Z",
"structure_string": "P4 S8 N4 Cl24 O16\n1.0\n10.713016 0.000000 0.000000\n0.000000 10.915037 0.000000\n0.000000 0.000000 11.110047\nP S N Cl O\n4 8 4 24 16\ndirect\n0.640106 0.945708 0.750000 P\n0.140106 0.554292 0.250000 P\n0.859894 0.445708 0.750000 P\n0.359894 0.054292 0.250000 P\n0.702091 0.601783 0.377086 S\n0.702091 0.601783 0.122914 S\n0.297909 0.398217 0.622914 S\n0.202091 0.898217 0.877086 S\n0.202091 0.898217 0.622914 S\n0.797909 0.101783 0.122914 S\n0.297909 0.398217 0.877086 S\n0.797909 0.101783 0.377086 S\n0.271200 0.905955 0.750000 N\n0.728800 0.094045 0.250000 N\n0.228800 0.405955 0.750000 N\n0.771200 0.594045 0.250000 N\n0.820249 0.978403 0.750000 Cl\n0.401595 0.150457 0.392950 Cl\n0.320249 0.521597 0.250000 Cl\n0.548419 0.100477 0.750000 Cl\n0.048419 0.399523 0.250000 Cl\n0.869031 0.924502 0.405786 Cl\n0.901595 0.349543 0.607050 Cl\n0.130969 0.075498 0.594214 Cl\n0.598405 0.849543 0.607050 Cl\n0.369031 0.575498 0.594214 Cl\n0.451581 0.899523 0.250000 Cl\n0.098405 0.650457 0.392950 Cl\n0.951581 0.600477 0.750000 Cl\n0.630969 0.424502 0.094214 Cl\n0.630969 0.424502 0.405786 Cl\n0.679751 0.478403 0.750000 Cl\n0.369031 0.575498 0.905786 Cl\n0.869031 0.924502 0.094214 Cl\n0.098405 0.650457 0.107050 Cl\n0.598405 0.849543 0.892950 Cl\n0.130969 0.075498 0.905786 Cl\n0.901595 0.349543 0.892950 Cl\n0.401595 0.150457 0.107050 Cl\n0.179751 0.021597 0.250000 Cl\n0.093824 0.819313 0.883236 O\n0.702445 0.114278 0.032090 O\n0.406176 0.319313 0.616764 O\n0.593824 0.680687 0.383236 O\n0.297555 0.885722 0.967910 O\n0.202445 0.385722 0.967910 O\n0.202445 0.385722 0.532090 O\n0.702445 0.114278 0.467910 O\n0.906176 0.180687 0.383236 O\n0.906176 0.180687 0.116764 O\n0.797555 0.614278 0.032090 O\n0.797555 0.614278 0.467910 O\n0.297555 0.885722 0.532090 O\n0.406176 0.319313 0.883236 O\n0.593824 0.680687 0.116764 O\n0.093824 0.819313 0.616764 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"P",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P-S",
"density": 1.9726397814153738,
"density_atomic": 0.04310574595448155,
"volume": 1299.1307483492901,
"volume_molar": 13.970621843220648,
"formula_full": "P4 S8 N4 Cl24 O16",
"formula_reduced": "PS2N(Cl3O2)2",
"formula_anonymous": "ABC2D4E6",
"energy": -275.2193137,
"energy_per_atom": -4.914630601785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.0473137,
"band_gap": 2.6486,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.268000Z",
"spacegroup": 62
}
]
}