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"structure_string": "Pr4 Ir4 O14\n1.0\n6.432280 -0.000000 3.713678\n2.144093 6.064411 3.713678\n-0.000000 -0.000000 7.427356\nPr Ir O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.500001 Pr\n0.500000 0.500000 0.000000 Pr\n-0.000000 0.500000 0.500001 Pr\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n-0.000000 0.500000 0.000000 Ir\n0.331108 0.918892 0.331109 O\n0.375000 0.375000 0.375001 O\n0.668892 0.081108 0.081109 O\n0.081108 0.081108 0.668892 O\n0.625000 0.625000 0.625001 O\n0.331108 0.331108 0.918892 O\n0.918892 0.331108 0.331109 O\n0.918892 0.331108 0.918893 O\n0.668891 0.668892 0.081109 O\n0.081108 0.668892 0.668892 O\n0.668892 0.081108 0.668892 O\n0.918891 0.918892 0.331109 O\n0.331108 0.918892 0.918893 O\n0.081108 0.668892 0.081109 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Pr",
"Ir",
"O"
],
"chemical_system": "Ir-O-Pr",
"density": 8.920879631632856,
"density_atomic": 0.07593375422421934,
"volume": 289.7262255075362,
"volume_molar": 7.930782326681298,
"formula_full": "Pr4 Ir4 O14",
"formula_reduced": "Pr2Ir2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 3.0490024,
"spacegroup": 227
},
{
"id": "jvasp-91467",
"created_at": "2022-09-04T14:35:44.280031Z",
"updated_at": "2022-09-04T14:35:44.280066Z",
"structure_string": "Mn4 P8 O24\n1.0\n6.924766 0.038071 -2.471123\n-3.046161 6.589846 -1.164098\n0.019712 -0.012055 9.927980\nMn P O\n4 8 24\ndirect\n0.500001 0.500001 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.294392 0.544392 0.750000 Mn\n0.705609 0.455609 0.250000 Mn\n0.768192 0.220190 0.520173 P\n0.799984 0.751983 0.020173 P\n0.231809 0.779812 0.479827 P\n0.200017 0.248019 0.979828 P\n0.498394 0.810224 0.300898 P\n0.990675 0.802505 0.800898 P\n0.501607 0.189777 0.699102 P\n0.009326 0.197496 0.199102 P\n0.470893 0.380457 0.683587 O\n0.242436 0.413026 0.910997 O\n0.002027 0.331438 0.589003 O\n0.384693 0.214063 0.080612 O\n0.633451 0.304080 0.419388 O\n0.615308 0.785938 0.919388 O\n0.366550 0.695921 0.580613 O\n0.803131 0.212694 0.183587 O\n0.529108 0.619544 0.316414 O\n0.196870 0.787307 0.816414 O\n0.193157 0.298561 0.346992 O\n0.938410 0.720218 0.930732 O\n0.806844 0.701440 0.653009 O\n0.548431 0.153835 0.846992 O\n0.061591 0.279783 0.069268 O\n0.710515 0.992323 0.430732 O\n0.997974 0.668563 0.410998 O\n0.289486 0.007678 0.569269 O\n0.966618 0.962466 0.150985 O\n0.311483 0.815633 0.349016 O\n0.033383 0.037535 0.849016 O\n0.688518 0.184369 0.650985 O\n0.451570 0.846166 0.153009 O\n0.757565 0.586975 0.089003 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.1122753560356484,
"density_atomic": 0.07923782523809021,
"volume": 454.32847117937473,
"volume_molar": 7.600083346438327,
"formula_full": "Mn4 P8 O24",
"formula_reduced": "Mn(PO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 3.008293249042146,
"spacegroup": 15
}
]
}