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"structure_string": "Ba2 Na2 Sc2 Si4 O14\n1.0\n0.000000 6.864613 0.007232\n5.684181 0.000000 0.000000\n0.000000 -2.965606 -8.368844\nBa Na Sc Si O\n2 2 2 4 14\ndirect\n0.705720 0.250000 0.534713 Ba\n0.294279 0.750000 0.465287 Ba\n0.269542 0.750000 -0.000565 Na\n0.730458 0.250000 0.000565 Na\n0.698547 0.750000 0.266979 Sc\n0.301451 0.250000 0.733021 Sc\n0.643283 0.750000 0.845131 Si\n0.356716 0.250000 0.154869 Si\n0.949361 0.750000 0.681171 Si\n0.050637 0.250000 0.318829 Si\n0.916648 0.013318 0.315301 O\n0.083351 0.513317 0.684698 O\n0.264236 0.250000 0.474650 O\n0.735763 0.750000 0.525350 O\n0.365414 0.250000 0.974529 O\n0.634585 0.750000 0.025471 O\n0.108565 0.250000 0.148759 O\n0.461180 0.008175 0.250701 O\n0.461180 0.491825 0.250701 O\n0.538818 0.991824 0.749299 O\n0.916648 0.486682 0.315301 O\n0.891433 0.750000 0.851240 O\n0.538818 0.508175 0.749299 O\n0.083351 0.986682 0.684698 O\n",
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"created_at": "2022-09-04T14:38:03.183220Z",
"updated_at": "2022-09-04T14:38:03.183241Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.349654 -0.000000 -0.000001\n-1.674827 2.900893 0.000009\n-0.000006 0.000108 37.976645\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333350 0.666706 0.332005 Te\n0.333355 0.666711 0.231393 Te\n0.333284 0.666571 0.093956 Mo\n0.333311 0.666627 0.469763 W\n0.666689 0.333383 0.281809 W\n0.666690 0.333387 0.657498 W\n0.333358 0.666718 0.701501 Se\n0.666649 0.333301 0.425622 Se\n0.666647 0.333292 0.513831 Se\n0.333361 0.666727 0.613410 Se\n0.666645 0.333291 0.054057 S\n0.666641 0.333283 0.133901 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.771679899714539,
"density_atomic": 0.03251868625223662,
"volume": 369.0185977047165,
"volume_molar": 18.519016153630133,
"formula_full": "Te2 Mo1 W3 Se4 S2",
"formula_reduced": "Te2MoW3(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 4.1253254083333335,
"spacegroup": 156
}
]
}