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"structure_string": "In4 P12 O38\n1.0\n5.111799 0.000000 0.000000\n0.000000 11.633193 0.000000\n0.000000 0.000000 13.250857\nIn P O\n4 12 38\ndirect\n0.000000 0.250000 0.750000 In\n0.000000 0.250000 0.250000 In\n0.000000 0.750000 0.750000 In\n0.000000 0.750000 0.250000 In\n0.058964 0.000000 0.887279 P\n0.058964 0.000000 0.112721 P\n0.941036 0.500000 0.612721 P\n0.941036 0.500000 0.387279 P\n0.503832 0.371831 0.886798 P\n0.503832 0.371831 0.113202 P\n0.503832 0.628169 0.886798 P\n0.503832 0.628169 0.113202 P\n0.496168 0.128169 0.613202 P\n0.496168 0.128169 0.386798 P\n0.496168 0.871831 0.613202 P\n0.496168 0.871831 0.386798 P\n0.626320 0.500000 0.885434 O\n0.626320 0.500000 0.114566 O\n0.373680 0.000000 0.614566 O\n0.373680 0.000000 0.385434 O\n0.271644 0.367681 0.818094 O\n0.271644 0.367681 0.181906 O\n0.271644 0.632319 0.818094 O\n0.271644 0.632319 0.181906 O\n0.728356 0.132319 0.681906 O\n0.728356 0.132319 0.318094 O\n0.728356 0.867681 0.681906 O\n0.728356 0.867681 0.318094 O\n0.392007 0.359043 0.000000 O\n0.392007 0.640957 0.000000 O\n0.607993 0.140957 0.500000 O\n0.607993 0.859043 0.500000 O\n0.727513 0.289699 0.871696 O\n0.727513 0.289699 0.128304 O\n0.727513 0.710301 0.871696 O\n0.727513 0.710301 0.128304 O\n0.272487 0.210301 0.628304 O\n0.272487 0.210301 0.371696 O\n0.272487 0.789699 0.628304 O\n0.272487 0.789699 0.371696 O\n0.757373 0.000000 0.885278 O\n0.757373 0.000000 0.114722 O\n0.242627 0.500000 0.614722 O\n0.242627 0.500000 0.385278 O\n0.156460 0.111122 0.839997 O\n0.156460 0.111122 0.160003 O\n0.156460 0.888878 0.839997 O\n0.156460 0.888878 0.160003 O\n0.843540 0.388878 0.660003 O\n0.843540 0.388878 0.339997 O\n0.843540 0.611122 0.660003 O\n0.843540 0.611122 0.339997 O\n0.172475 0.000000 0.000000 O\n0.827525 0.500000 0.500000 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"In",
"P",
"O"
],
"chemical_system": "In-O-P",
"density": 3.0323086625021665,
"density_atomic": 0.06852942543860524,
"volume": 787.9826753892459,
"volume_molar": 8.787671458584123,
"formula_full": "In4 P12 O38",
"formula_reduced": "In2P6O19",
"formula_anonymous": "A2B6C19",
"energy": -393.24032633,
"energy_per_atom": -7.282228265370371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.13432633,
"band_gap": 0.3459,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9993428,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.230000Z",
"spacegroup": 59
}
]
}