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"structure_string": "W8 S72 Cl32\n1.0\n18.240225 0.000000 0.000000\n0.000000 18.240225 0.000000\n0.000000 0.000000 11.346876\nW S Cl\n8 72 32\ndirect\n0.141904 0.783714 0.087720 W\n0.216286 0.141904 0.912280 W\n0.783714 0.858096 0.912280 W\n0.858096 0.216286 0.087720 W\n0.641904 0.716286 0.412280 W\n0.358096 0.283714 0.412280 W\n0.283714 0.641904 0.587720 W\n0.716286 0.358096 0.587720 W\n0.208071 0.798714 0.237581 S\n0.201286 0.208071 0.762419 S\n0.798714 0.791929 0.762419 S\n0.791929 0.201286 0.237581 S\n0.708071 0.701286 0.262419 S\n0.291929 0.298714 0.262419 S\n0.298714 0.708071 0.737581 S\n0.701286 0.291929 0.737581 S\n0.018444 0.762219 0.837711 S\n0.237781 0.018444 0.162289 S\n0.762219 0.981556 0.162289 S\n0.981556 0.237781 0.837711 S\n0.518444 0.737781 0.662289 S\n0.481556 0.262219 0.662289 S\n0.262219 0.518444 0.337711 S\n0.737781 0.481556 0.337711 S\n0.037915 0.655948 0.782137 S\n0.344052 0.037915 0.217863 S\n0.655948 0.962085 0.217863 S\n0.962085 0.344052 0.782137 S\n0.537915 0.844052 0.717863 S\n0.462085 0.155948 0.717863 S\n0.155948 0.537915 0.282137 S\n0.844052 0.462085 0.282137 S\n0.945794 0.618177 0.696791 S\n0.381823 0.945794 0.303209 S\n0.618177 0.054206 0.303209 S\n0.054206 0.381823 0.696791 S\n0.445794 0.881823 0.803209 S\n0.554206 0.118177 0.803209 S\n0.118177 0.445794 0.196791 S\n0.881823 0.554206 0.196791 S\n0.958896 0.630867 0.517088 S\n0.369133 0.958896 0.482912 S\n0.630867 0.041104 0.482912 S\n0.041104 0.369133 0.517088 S\n0.458896 0.869133 0.982912 S\n0.541104 0.130867 0.982912 S\n0.130867 0.458896 0.017088 S\n0.869133 0.541104 0.017088 S\n0.907944 0.726243 0.464295 S\n0.273757 0.907944 0.535705 S\n0.726243 0.092056 0.535705 S\n0.092056 0.273757 0.464295 S\n0.407944 0.773757 0.035705 S\n0.592056 0.226243 0.035705 S\n0.226243 0.407944 0.964295 S\n0.773757 0.592056 0.964295 S\n0.984451 0.809204 0.453053 S\n0.190796 0.984451 0.546947 S\n0.809204 0.015549 0.546947 S\n0.015549 0.190796 0.453053 S\n0.484451 0.690796 0.046947 S\n0.515549 0.309204 0.046947 S\n0.309204 0.484451 0.953053 S\n0.690796 0.515549 0.953053 S\n0.981681 0.870375 0.606327 S\n0.129625 0.981681 0.393673 S\n0.870375 0.018319 0.393673 S\n0.018319 0.129625 0.606327 S\n0.481681 0.629625 0.893673 S\n0.518319 0.370375 0.893673 S\n0.370375 0.481681 0.106327 S\n0.629625 0.518319 0.106327 S\n0.063274 0.835273 0.718144 S\n0.164727 0.063274 0.281856 S\n0.835273 0.936726 0.281856 S\n0.936726 0.164727 0.718144 S\n0.563274 0.664727 0.781856 S\n0.436726 0.335273 0.781856 S\n0.335273 0.563274 0.218144 S\n0.664727 0.436726 0.218144 S\n0.061680 0.881117 0.097488 Cl\n0.118883 0.061680 0.902512 Cl\n0.881117 0.938320 0.902512 Cl\n0.938320 0.118883 0.097488 Cl\n0.561680 0.618883 0.402512 Cl\n0.438320 0.381117 0.402512 Cl\n0.381117 0.561680 0.597488 Cl\n0.618883 0.438320 0.597488 Cl\n0.047147 0.711284 0.156144 Cl\n0.288716 0.047147 0.843856 Cl\n0.711284 0.952853 0.843856 Cl\n0.952853 0.288716 0.156144 Cl\n0.547147 0.788716 0.343856 Cl\n0.452853 0.211284 0.343856 Cl\n0.211284 0.547147 0.656144 Cl\n0.788716 0.452853 0.656144 Cl\n0.188980 0.678954 0.002768 Cl\n0.321046 0.188980 0.997232 Cl\n0.678954 0.811020 0.997232 Cl\n0.811020 0.321046 0.002768 Cl\n0.688980 0.821046 0.497232 Cl\n0.311020 0.178954 0.497232 Cl\n0.178954 0.688980 0.502768 Cl\n0.821046 0.311020 0.502768 Cl\n0.203948 0.848737 0.944227 Cl\n0.151263 0.203948 0.055773 Cl\n0.848737 0.796052 0.055773 Cl\n0.796052 0.151263 0.944227 Cl\n0.703948 0.651263 0.555773 Cl\n0.296052 0.348737 0.555773 Cl\n0.348737 0.703948 0.444227 Cl\n0.651263 0.296052 0.444227 Cl\n",
"nsites": 112,
"nelements": 3,
"elements": [
"W",
"S",
"Cl"
],
"chemical_system": "Cl-S-W",
"density": 2.161416023757217,
"density_atomic": 0.029667525982116177,
"volume": 3775.171548430243,
"volume_molar": 20.298762908744717,
"formula_full": "W8 S72 Cl32",
"formula_reduced": "WS9Cl4",
"formula_anonymous": "AB4C9",
"energy": -555.16133079,
"energy_per_atom": -4.956797596339285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.29733079,
"band_gap": 1.2564,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0434561,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.877000Z",
"spacegroup": 114
},
{
"id": "mp-561582",
"created_at": "2022-09-04T14:39:09.611248Z",
"structure_string": "W4 S4 Br16\n1.0\n6.481749 0.000000 0.000000\n0.000000 10.459845 0.000000\n0.000000 4.813397 12.778106\nW S Br\n4 4 16\ndirect\n0.932595 0.762137 0.042179 W\n0.067405 0.237863 0.957821 W\n0.432595 0.237863 0.457821 W\n0.567405 0.762137 0.542179 W\n0.263531 0.386393 0.978349 S\n0.236469 0.386393 0.478349 S\n0.763531 0.613607 0.521651 S\n0.736469 0.613607 0.021651 S\n0.721344 0.803395 0.693060 Br\n0.809876 0.200592 0.098369 Br\n0.238782 0.024024 0.071394 Br\n0.778656 0.803395 0.193060 Br\n0.198208 0.624132 0.163926 Br\n0.698208 0.375868 0.336074 Br\n0.761218 0.975976 0.928606 Br\n0.261218 0.024024 0.571394 Br\n0.690124 0.200592 0.598369 Br\n0.221344 0.196605 0.806940 Br\n0.301792 0.624132 0.663926 Br\n0.278656 0.196605 0.306940 Br\n0.190124 0.799408 0.901631 Br\n0.309876 0.799408 0.401631 Br\n0.801792 0.375868 0.836074 Br\n0.738782 0.975976 0.428606 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"W",
"S",
"Br"
],
"chemical_system": "Br-S-W",
"density": 4.105836488860012,
"density_atomic": 0.02770303156963471,
"volume": 866.3311789423941,
"volume_molar": 21.738201268199354,
"formula_full": "W4 S4 Br16",
"formula_reduced": "WSBr4",
"formula_anonymous": "ABC4",
"energy": -117.15529231,
"energy_per_atom": -4.881470512916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.59929231,
"band_gap": 1.2761,
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"total_magnetization": 0.0013527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.018000Z",
"spacegroup": 14
}
]
}