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"structure_string": "Li4 V4 Co2 O12\n1.0\n5.025161 -0.060065 0.000000\n-2.577254 4.314349 -0.000000\n0.000000 -0.000000 10.115940\nLi V Co O\n4 4 2 12\ndirect\n0.174093 0.674093 0.750000 Li\n0.325908 0.825908 0.250000 Li\n0.674093 0.174093 0.750000 Li\n0.825908 0.325908 0.250000 Li\n0.151827 0.848174 0.500000 V\n0.348174 0.651827 0.000000 V\n0.651827 0.348174 0.000000 V\n0.848174 0.151827 0.500000 V\n0.000000 0.000000 0.000000 Co\n0.500001 0.500001 0.500000 Co\n0.503635 0.139518 0.393189 O\n0.852635 0.852635 0.386757 O\n0.360483 -0.003635 0.893189 O\n0.647367 0.647367 0.886757 O\n0.352634 0.352634 0.113243 O\n0.003636 0.639518 0.106811 O\n0.496366 0.860483 0.606811 O\n0.139518 0.503635 0.393189 O\n-0.003635 0.360482 0.893189 O\n0.860483 0.496366 0.606811 O\n0.147366 0.147366 0.613243 O\n0.639518 0.003636 0.106811 O\n",
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"structure_string": "Nd4 Mo4 O14\n1.0\n7.444308 -0.000000 -0.000000\n3.722154 6.446960 -0.000000\n3.722154 2.148987 6.078252\nNd Mo O\n4 4 14\ndirect\n-0.000001 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.499999 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Mo\n-0.000000 0.500000 0.000000 Mo\n-0.000000 0.000000 0.500000 Mo\n0.500000 0.000000 0.000000 Mo\n0.375000 0.375000 0.375000 O\n0.081300 0.668699 0.668699 O\n0.331300 0.331302 0.918698 O\n0.331301 0.918699 0.331301 O\n0.331300 0.918699 0.918698 O\n0.624999 0.625000 0.625000 O\n0.668698 0.668699 0.081301 O\n0.668699 0.081301 0.081301 O\n0.918698 0.918699 0.331301 O\n0.081301 0.081302 0.668699 O\n0.918698 0.331302 0.918698 O\n0.668698 0.081302 0.668699 O\n0.918699 0.331301 0.331301 O\n0.081301 0.668699 0.081301 O\n",
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"structure_string": "V2 Cu3 H6 O11\n1.0\n5.382653 2.936839 -0.567462\n-5.382653 2.936839 0.567462\n-0.155649 0.000000 7.178961\nV Cu H O\n2 3 6 11\ndirect\n0.502146 0.497855 0.748463 V\n0.497855 0.502146 0.251537 V\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.985477 0.276385 0.564072 H\n0.276385 0.985477 0.435927 H\n0.723616 0.014523 0.564072 H\n0.851685 0.148315 0.263156 H\n0.148315 0.851685 0.736844 H\n0.014523 0.723616 0.435927 H\n0.169235 0.830765 0.518863 O\n0.500000 0.500000 0.500000 O\n0.152819 0.847182 0.880519 O\n0.847182 0.152819 0.119481 O\n0.189380 0.336274 0.810149 O\n0.663727 0.810621 0.810149 O\n0.810621 0.663727 0.189851 O\n0.336274 0.189380 0.189851 O\n0.340779 0.659221 0.143949 O\n0.659221 0.340779 0.856051 O\n0.830765 0.169235 0.481136 O\n",
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"structure_string": "Sm6 Ir2 O14\n1.0\n6.548543 -0.018083 0.000000\n-2.345814 6.113991 -0.000000\n0.000000 -0.000000 7.484413\nSm Ir O\n6 2 14\ndirect\n0.525969 0.079508 0.250000 Sm\n0.474032 0.920493 0.750000 Sm\n0.079508 0.525969 0.250000 Sm\n0.920493 0.474032 0.750000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.437019 0.182454 0.539741 O\n0.562981 0.817546 0.039742 O\n0.817546 0.562981 0.039742 O\n0.590764 0.590764 0.750000 O\n0.437019 0.182454 0.960258 O\n0.817546 0.562981 0.460258 O\n0.182454 0.437019 0.960258 O\n0.157705 0.893424 0.250000 O\n0.842295 0.106576 0.750000 O\n0.893424 0.157705 0.250000 O\n0.106576 0.842295 0.750000 O\n0.409236 0.409236 0.250000 O\n0.562981 0.817546 0.460258 O\n0.182454 0.437019 0.539741 O\n",
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"created_at": "2022-09-04T14:38:29.346425Z",
"updated_at": "2022-09-04T14:38:29.346452Z",
"structure_string": "Bi4 Ir4 O14\n1.0\n6.387040 0.000000 3.687560\n2.129013 6.021759 3.687560\n-0.000000 -0.000000 7.375120\nBi Ir O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n-0.000000 0.500000 0.500000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n-0.000000 0.500000 0.000000 Ir\n0.500000 -0.000000 0.000000 Ir\n0.625000 0.625000 0.625000 O\n0.918969 0.918969 0.331031 O\n0.918969 0.331031 0.918969 O\n0.081030 0.668969 0.081031 O\n0.331030 0.918969 0.331031 O\n0.331031 0.331031 0.918969 O\n0.668969 0.668969 0.081031 O\n0.668969 0.081031 0.081031 O\n0.331030 0.918969 0.918969 O\n0.668969 0.081031 0.668969 O\n0.918969 0.331031 0.331031 O\n0.081031 0.081031 0.668969 O\n0.375000 0.375000 0.375000 O\n0.081030 0.668969 0.668969 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Bi",
"Ir",
"O"
],
"chemical_system": "Bi-Ir-O",
"density": 10.70579069681923,
"density_atomic": 0.07755871112431202,
"volume": 283.6560804206524,
"volume_molar": 7.7646220169229485,
"formula_full": "Bi4 Ir4 O14",
"formula_reduced": "Bi2Ir2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.964241390909091,
"spacegroup": 227
}
]
}