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{
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{
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{
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{
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{
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"id": "mp-531358",
"created_at": "2022-09-04T14:40:56.108933Z",
"structure_string": "Sr17 Ta10 S42\n1.0\n12.334762 0.000000 0.000000\n-1.455682 12.256351 0.000000\n-1.363313 -1.608549 12.198725\nSr Ta S\n17 10 42\ndirect\n0.942548 0.702588 0.078120 Sr\n0.276384 0.911490 0.042249 Sr\n0.373804 0.605907 0.231572 Sr\n0.914969 0.048869 0.271912 Sr\n0.052456 0.417990 0.287132 Sr\n0.739647 0.604305 0.373388 Sr\n0.611119 0.238182 0.368343 Sr\n0.284236 0.055157 0.420178 Sr\n0.716285 0.953714 0.585085 Sr\n0.372335 0.737765 0.602542 Sr\n0.952573 0.584182 0.717200 Sr\n0.240316 0.373482 0.612118 Sr\n0.079108 0.944520 0.705430 Sr\n0.602690 0.372472 0.744486 Sr\n0.582032 0.711399 0.953689 Sr\n0.041287 0.274853 0.908504 Sr\n0.702286 0.081149 0.946054 Sr\n0.717519 0.384216 0.050002 Ta\n0.549890 0.884505 0.221696 Ta\n0.177067 0.171403 0.159101 Ta\n0.355021 0.353699 0.352922 Ta\n0.048146 0.722698 0.384026 Ta\n0.885493 0.221533 0.548269 Ta\n0.668110 0.667485 0.668253 Ta\n0.854749 0.856562 0.856998 Ta\n0.386591 0.047430 0.720909 Ta\n0.219312 0.549546 0.883807 Ta\n0.816467 0.894769 0.039297 S\n0.526342 0.940718 0.052321 S\n0.339456 0.675474 0.005246 S\n0.991845 0.211955 0.126093 S\n0.840348 0.506904 0.173194 S\n0.661820 0.236160 0.133488 S\n0.606334 0.714017 0.200593 S\n0.130073 0.990560 0.208038 S\n0.245750 0.374939 0.170530 S\n0.900393 0.800202 0.315514 S\n0.380317 0.860824 0.278491 S\n0.129833 0.656778 0.237173 S\n0.375254 0.170708 0.244748 S\n0.520717 0.444367 0.309608 S\n0.861956 0.280524 0.380634 S\n0.675602 0.005832 0.340328 S\n0.979683 0.577012 0.465074 S\n0.165538 0.245935 0.383640 S\n0.291967 0.517802 0.436363 S\n0.589928 0.727098 0.507349 S\n0.172068 0.842257 0.505994 S\n0.464479 0.978101 0.572411 S\n0.943409 0.051859 0.523579 S\n0.726968 0.505633 0.589941 S\n0.437195 0.290502 0.516177 S\n0.858050 0.783241 0.649423 S\n0.714643 0.200265 0.603809 S\n0.238864 0.130380 0.658635 S\n0.504966 0.587885 0.725939 S\n0.649283 0.856332 0.784015 S\n0.198341 0.605715 0.713079 S\n0.005736 0.341208 0.673659 S\n0.316329 0.898069 0.797639 S\n0.782186 0.649492 0.857004 S\n0.892907 0.038893 0.815192 S\n0.508786 0.168952 0.837472 S\n0.795635 0.316202 0.900126 S\n0.276605 0.383077 0.862357 S\n0.037577 0.815342 0.893284 S\n0.573302 0.464872 0.983285 S\n0.049383 0.524366 0.943194 S\n0.202992 0.122678 0.980782 S\n",
"nsites": 69,
"nelements": 3,
"elements": [
"Sr",
"Ta",
"S"
],
"chemical_system": "S-Sr-Ta",
"density": 4.183101627857136,
"density_atomic": 0.03741473604703291,
"volume": 1844.1931519512052,
"volume_molar": 16.095638767649604,
"formula_full": "Sr17 Ta10 S42",
"formula_reduced": "Sr17(Ta5S21)2",
"formula_anonymous": "A10B17C42",
"energy": -448.80233636,
"energy_per_atom": -6.504381686376812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.67633636,
"band_gap": 1.8117,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.458000Z",
"spacegroup": 1
}
]
}