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{
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"created_at": "2022-09-04T14:38:40.492041Z",
"updated_at": "2022-09-04T14:38:40.492072Z",
"structure_string": "Ba4 Sc2 Cu2 O9\n1.0\n8.501325 0.012032 2.981419\n6.462183 5.533967 2.905455\n-0.006587 0.017838 5.886874\nBa Sc Cu O\n4 2 2 9\ndirect\n0.877905 0.385486 0.122095 Ba\n0.385486 0.877905 0.614513 Ba\n0.614514 0.122095 0.385486 Ba\n0.122094 0.614514 0.877904 Ba\n0.500000 -0.000000 -0.000000 Sc\n-0.000001 0.500000 0.499999 Sc\n0.731063 0.268937 0.731063 Cu\n0.268936 0.731064 0.268936 Cu\n0.250000 0.250000 0.250000 O\n0.256288 0.256289 0.743711 O\n0.743711 0.743712 0.256288 O\n0.882720 0.341516 0.658484 O\n0.658484 0.117280 0.882720 O\n0.341515 0.882721 0.117279 O\n0.750000 0.750000 0.749999 O\n0.117279 0.658485 0.341515 O\n0.500000 0.500000 0.499999 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Ba",
"Sc",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Sc",
"density": 5.46674775033548,
"density_atomic": 0.06148104650487227,
"volume": 276.507980368434,
"volume_molar": 9.795117523776623,
"formula_full": "Ba4 Sc2 Cu2 O9",
"formula_reduced": "Ba4Sc2Cu2O9",
"formula_anonymous": "A2B2C4D9",
"energy_above_hull": 1.689032163529412,
"spacegroup": 69
},
{
"id": "jvasp-120411",
"created_at": "2022-09-04T14:38:54.254287Z",
"updated_at": "2022-09-04T14:38:54.254315Z",
"structure_string": "Ti4 Pb2 O9 F2\n1.0\n5.744325 -0.009881 5.090161\n4.465998 3.612787 5.090161\n-0.004116 -0.001452 10.330647\nTi Pb O F\n4 2 9 2\ndirect\n0.660764 0.660767 0.774131 Ti\n0.339234 0.339235 0.225869 Ti\n0.621001 0.621003 0.453223 Ti\n0.378997 0.378999 0.546777 Ti\n0.082523 0.082523 0.159089 Pb\n0.917475 0.917478 0.840911 Pb\n0.379434 0.379435 0.353187 O\n0.620564 0.620567 0.646813 O\n0.561954 0.561956 0.335916 O\n0.438043 0.438046 0.664085 O\n0.852503 0.852506 0.569612 O\n0.147495 0.147496 0.430388 O\n0.802590 0.802593 0.240849 O\n0.197407 0.197409 0.759152 O\n0.499999 0.500001 -0.000000 O\n0.713993 0.713996 0.936564 F\n0.286005 0.286006 0.063436 F\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Ti",
"Pb",
"O",
"F"
],
"chemical_system": "F-O-Pb-Ti",
"density": 6.086869130702129,
"density_atomic": 0.0790942775996192,
"volume": 214.9333746501257,
"volume_molar": 7.613876683322781,
"formula_full": "Ti4 Pb2 O9 F2",
"formula_reduced": "Ti4Pb2O9F2",
"formula_anonymous": "A2B2C4D9",
"energy_above_hull": 2.569925119901961,
"spacegroup": 12
}
]
}