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{
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"structure_string": "Ca4 Bi8 B8 O28\n1.0\n5.461506 0.000000 0.000000\n0.000000 8.912436 0.000000\n0.000000 0.000000 12.518304\nCa Bi B O\n4 8 8 28\ndirect\n0.546172 0.833120 0.998227 Ca\n0.953830 0.333120 0.998227 Ca\n0.046171 0.666881 0.498227 Ca\n0.453829 0.166880 0.498227 Ca\n0.057725 0.670532 0.160869 Bi\n0.557725 0.829469 0.660869 Bi\n0.942276 0.329469 0.660869 Bi\n0.442277 0.170528 0.835583 Bi\n0.557724 0.829473 0.335583 Bi\n0.057723 0.670528 0.835583 Bi\n0.442276 0.170531 0.160869 Bi\n0.942278 0.329472 0.335583 Bi\n0.990898 0.014973 0.630404 B\n0.990888 0.014978 0.366044 B\n0.009112 0.985023 0.866044 B\n0.490888 0.485022 0.866044 B\n0.009103 0.985027 0.130404 B\n0.509113 0.514978 0.366044 B\n0.490897 0.485027 0.130404 B\n0.509103 0.514974 0.630404 B\n0.467242 0.638677 0.869140 O\n0.540722 0.133697 0.998227 O\n0.206868 0.091790 0.640816 O\n0.293132 0.591790 0.640816 O\n0.726024 0.599689 0.628135 O\n0.459279 0.866303 0.498227 O\n0.773961 0.099689 0.368295 O\n0.532757 0.361321 0.627310 O\n0.293143 0.591795 0.355648 O\n0.793143 0.908205 0.855647 O\n0.967244 0.861321 0.627310 O\n0.959279 0.633697 0.998227 O\n0.706869 0.408210 0.140816 O\n0.793133 0.908210 0.140816 O\n0.467244 0.638680 0.127310 O\n0.532759 0.361324 0.369140 O\n0.967242 0.861324 0.369140 O\n0.032759 0.138676 0.869140 O\n0.726040 0.599689 0.368295 O\n0.706858 0.408205 0.855647 O\n0.226024 0.900312 0.128135 O\n0.040721 0.366303 0.498227 O\n0.273976 0.400312 0.128135 O\n0.273960 0.400311 0.868295 O\n0.226040 0.900312 0.868295 O\n0.773977 0.099688 0.628135 O\n0.206857 0.091795 0.355648 O\n0.032756 0.138679 0.127310 O\n",
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"formula_full": "Ca3 B3 P3 O15",
"formula_reduced": "CaBPO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.4240357504166665,
"spacegroup": 152
},
{
"id": "jvasp-9990",
"created_at": "2022-09-04T14:37:19.075687Z",
"updated_at": "2022-09-04T14:37:19.075717Z",
"structure_string": "Ca5 B3 O9 F1\n1.0\n3.525148 -0.006944 0.298694\n1.208405 7.182976 3.687086\n-0.012725 0.000763 9.040983\nCa B O F\n5 3 9 1\ndirect\n0.642307 0.204606 -0.000000 Ca\n0.347434 0.698611 0.235476 Ca\n0.347434 0.934087 0.764523 Ca\n0.006099 0.261624 0.356638 Ca\n0.006099 0.618262 0.643362 Ca\n0.591630 0.319928 0.608045 B\n0.591631 0.927974 0.391954 B\n0.965346 0.558531 -0.000001 B\n0.793851 0.141587 0.653693 O\n0.918697 0.571261 0.148460 O\n0.581594 0.406465 0.709741 O\n0.403428 0.408596 0.456442 O\n0.403429 0.865038 0.543558 O\n0.581595 0.116206 0.290259 O\n0.056680 0.386709 0.000000 O\n0.918696 0.719720 0.851539 O\n0.793852 0.795282 0.346306 O\n0.247802 -0.000881 -0.000000 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"B",
"O",
"F"
],
"chemical_system": "B-Ca-F-O",
"density": 2.8699016787413947,
"density_atomic": 0.07859539062943194,
"volume": 229.02106415970235,
"volume_molar": 7.662206029859549,
"formula_full": "Ca5 B3 O9 F1",
"formula_reduced": "Ca5B3O9F",
"formula_anonymous": "AB3C5D9",
"energy_above_hull": 2.110897868472222,
"spacegroup": 8
}
]
}