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"structure_string": "Bi4 Au4 Br24\n1.0\n7.266249 -0.009382 -0.544875\n-3.839038 9.580459 -2.790226\n-0.006312 -0.099484 14.532175\nBi Au Br\n4 4 24\ndirect\n0.590789 0.921489 0.620164 Bi\n0.409212 0.078512 0.379837 Bi\n0.977141 0.312427 0.869749 Bi\n0.022859 0.687573 0.130252 Bi\n0.299778 0.635096 0.765486 Au\n0.700223 0.364905 0.234515 Au\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.243941 0.895389 0.030530 Br\n0.734286 0.800164 0.025059 Br\n0.265714 0.199836 0.974941 Br\n0.590053 0.184694 0.738838 Br\n0.759700 0.046573 0.482920 Br\n0.993929 0.057903 0.723948 Br\n0.006071 0.942097 0.276053 Br\n0.756060 0.104611 0.969470 Br\n0.240300 0.953428 0.517080 Br\n0.409948 0.815306 0.261163 Br\n0.214415 0.285822 0.489717 Br\n0.654887 0.581828 0.227853 Br\n0.275998 0.627292 0.493156 Br\n0.724002 0.372709 0.506844 Br\n0.727387 0.436857 0.978518 Br\n0.345113 0.418173 0.772148 Br\n0.049503 0.467723 0.218512 Br\n0.950497 0.532278 0.781488 Br\n0.752646 0.154477 0.249506 Br\n0.247355 0.845523 0.750494 Br\n0.350535 0.258176 0.247748 Br\n0.649466 0.741825 0.752252 Br\n0.785586 0.714179 0.510283 Br\n0.272613 0.563144 0.021482 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Au",
"Br"
],
"chemical_system": "Au-Bi-Br",
"density": 5.829119217938623,
"density_atomic": 0.0317189315471026,
"volume": 1008.8612207028478,
"volume_molar": 18.985950869931177,
"formula_full": "Bi4 Au4 Br24",
"formula_reduced": "BiAuBr6",
"formula_anonymous": "ABC6",
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"spacegroup": 2
},
{
"id": "jvasp-29471",
"created_at": "2022-09-04T14:37:52.241370Z",
"updated_at": "2022-09-04T14:37:52.241393Z",
"structure_string": "Ag4 Te4 N4 O20\n1.0\n5.373362 -0.000000 0.000000\n0.000000 5.569491 0.000000\n0.000000 0.000000 14.100129\nAg Te N O\n4 4 4 20\ndirect\n0.250000 0.500000 0.613787 Ag\n0.750000 0.500000 0.386213 Ag\n0.250000 0.000000 0.113787 Ag\n0.750000 0.000000 0.886213 Ag\n0.750000 0.000000 0.564055 Te\n0.250000 0.000000 0.435945 Te\n0.250000 0.500000 0.935945 Te\n0.750000 0.500000 0.064055 Te\n0.250000 0.500000 0.255472 N\n0.250000 0.000000 0.755472 N\n0.750000 0.500000 0.744528 N\n0.750000 0.000000 0.244528 N\n0.609168 0.355735 0.788473 O\n0.437225 0.207390 0.523015 O\n0.437225 0.292610 0.023015 O\n0.062774 0.792610 0.523015 O\n0.250000 0.000000 0.846330 O\n0.890831 0.644264 0.788473 O\n0.750000 0.000000 0.153670 O\n0.062774 0.707389 0.023015 O\n0.250000 0.500000 0.346330 O\n0.390831 0.644264 0.211527 O\n0.609168 0.144264 0.288473 O\n0.390831 0.855735 0.711527 O\n0.109169 0.355735 0.211527 O\n0.562774 0.707389 0.976985 O\n0.562774 0.792610 0.476985 O\n0.890831 0.855735 0.288473 O\n0.109169 0.144264 0.711527 O\n0.937225 0.292610 0.976985 O\n0.750000 0.500000 0.653670 O\n0.937225 0.207390 0.476985 O\n",
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"elements": [
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"N",
"O"
],
"chemical_system": "Ag-N-O-Te",
"density": 5.186122573226691,
"density_atomic": 0.07583423082909954,
"volume": 421.97302788123983,
"volume_molar": 7.941190533825722,
"formula_full": "Ag4 Te4 N4 O20",
"formula_reduced": "AgTeNO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.522920722083333,
"spacegroup": 60
},
{
"id": "jvasp-60941",
"created_at": "2022-09-04T14:36:09.478951Z",
"updated_at": "2022-09-04T14:36:09.478971Z",
"structure_string": "Te4 As4 H4 O20\n1.0\n0.000000 7.430024 0.057140\n6.047882 0.000000 0.000000\n0.000000 -2.034874 -9.149161\nTe As H O\n4 4 4 20\ndirect\n0.380819 0.126593 0.591637 Te\n0.619181 0.626593 0.908363 Te\n0.619181 0.873407 0.408363 Te\n0.380819 0.373407 0.091637 Te\n0.802974 0.366034 0.586006 As\n0.197027 0.866034 0.913994 As\n0.197026 0.633966 0.413994 As\n0.802973 0.133966 0.086006 As\n0.932811 0.163057 0.332694 H\n0.067189 0.663057 0.167306 H\n0.932812 0.336943 0.832694 H\n0.067189 0.836943 0.667305 H\n0.401935 0.643707 0.352358 O\n0.018714 0.865582 0.757774 O\n0.981286 0.365582 0.742226 O\n0.824677 0.357184 0.977198 O\n0.175323 0.857184 0.522802 O\n0.175323 0.642816 0.022802 O\n0.824677 0.142816 0.477198 O\n0.598065 0.143707 0.147642 O\n0.401935 0.856292 0.852358 O\n0.419763 0.381497 0.893331 O\n0.812926 0.896095 0.990219 O\n0.187074 0.396096 0.509781 O\n0.187074 0.103904 0.009781 O\n0.812926 0.603904 0.490219 O\n0.018714 0.634418 0.257774 O\n0.580237 0.881497 0.606669 O\n0.580237 0.618503 0.106669 O\n0.419763 0.118503 0.393331 O\n0.598065 0.356293 0.647642 O\n0.981286 0.134418 0.242226 O\n",
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],
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"density_atomic": 0.07796840511337605,
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"volume_molar": 7.723821913816289,
"formula_full": "Te4 As4 H4 O20",
"formula_reduced": "TeAsHO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 14
}
]
}