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"structure_string": "Te12 Br4 O22\n1.0\n6.836997 0.035494 0.000000\n-3.344014 5.963503 -0.000000\n0.000000 0.000000 15.643675\nTe Br O\n12 4 22\ndirect\n0.206475 0.523491 0.086214 Te\n0.081220 0.081220 0.860500 Te\n0.081220 0.081220 0.639500 Te\n0.918781 0.918779 0.139500 Te\n0.523491 0.206474 0.086214 Te\n0.918781 0.918779 0.360500 Te\n0.206475 0.523491 0.413786 Te\n0.793526 0.476508 0.913786 Te\n0.476509 0.793525 0.913786 Te\n0.523491 0.206474 0.413786 Te\n0.476509 0.793525 0.586214 Te\n0.793526 0.476508 0.586214 Te\n0.853740 0.507749 0.250000 Br\n0.146261 0.492250 0.750000 Br\n0.507750 0.853739 0.250000 Br\n0.492251 0.146260 0.750000 Br\n0.582940 0.582939 0.885161 O\n0.183621 0.485114 0.536899 O\n0.816379 0.514885 0.036899 O\n0.938764 0.938763 0.750000 O\n0.417061 0.417060 0.114838 O\n0.061236 0.061236 0.250000 O\n0.194646 0.951011 0.093612 O\n0.805354 0.048988 0.593612 O\n0.951012 0.194645 0.406388 O\n0.048988 0.805354 0.906388 O\n0.805354 0.048988 0.906388 O\n0.194646 0.951011 0.406388 O\n0.048988 0.805354 0.593612 O\n0.951012 0.194645 0.093612 O\n0.514886 0.816379 0.036899 O\n0.485114 0.183620 0.536899 O\n0.816379 0.514885 0.463101 O\n0.183621 0.485114 0.963100 O\n0.485114 0.183620 0.963100 O\n0.514886 0.816379 0.463101 O\n0.582940 0.582939 0.614838 O\n0.417061 0.417060 0.385161 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Te",
"Br",
"O"
],
"chemical_system": "Br-O-Te",
"density": 5.718164773438403,
"density_atomic": 0.05940398025297369,
"volume": 639.6877757715193,
"volume_molar": 10.137604810914231,
"formula_full": "Te12 Br4 O22",
"formula_reduced": "Te6Br2O11",
"formula_anonymous": "A2B6C11",
"energy_above_hull": 2.0574712268421056,
"spacegroup": 63
},
{
"id": "jvasp-29958",
"created_at": "2022-09-04T14:37:57.838863Z",
"updated_at": "2022-09-04T14:37:57.838883Z",
"structure_string": "Ba2 Bi6 O11\n1.0\n4.055649 0.476122 -1.850416\n-1.507626 3.878505 -1.838447\n-5.517761 -9.027400 29.445984\nBa Bi O\n2 6 11\ndirect\n0.087148 0.126295 0.267787 Ba\n-0.087149 0.873705 0.107213 Ba\n0.018618 0.101220 0.885863 Bi\n0.034082 0.047811 0.760460 Bi\n0.071103 0.026637 0.378894 Bi\n-0.034082 -0.047812 0.614540 Bi\n-0.018618 -0.101221 0.489137 Bi\n-0.071103 -0.026637 -0.003894 Bi\n0.555316 0.455313 0.256501 O\n0.503691 0.033383 0.360834 O\n0.248820 -0.394394 0.395422 O\n0.267931 0.572284 0.538318 O\n-0.000001 0.500000 0.687500 O\n0.135746 0.875289 0.816914 O\n0.751179 0.394393 0.979577 O\n0.444683 0.544687 0.118499 O\n0.732067 0.427716 0.836682 O\n-0.135747 0.124711 0.558086 O\n0.496307 0.966617 0.014166 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O",
"density": 7.927193320171005,
"density_atomic": 0.053213197353527114,
"volume": 357.05428248882754,
"volume_molar": 11.317006042676436,
"formula_full": "Ba2 Bi6 O11",
"formula_reduced": "Ba2Bi6O11",
"formula_anonymous": "A2B6C11",
"energy_above_hull": 2.0023555915789477,
"spacegroup": 2
}
]
}