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{
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{
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{
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{
"id": "mp-779518",
"created_at": "2022-09-04T14:42:20.250217Z",
"structure_string": "Ba4 P16 O44\n1.0\n13.336122 0.000000 0.000000\n0.000000 9.200428 0.000000\n0.000000 8.964362 9.548741\nBa P O\n4 16 44\ndirect\n0.027547 0.037849 0.234633 Ba\n0.527547 0.962151 0.265367 Ba\n0.472453 0.037849 0.734633 Ba\n0.972453 0.962151 0.765367 Ba\n0.293172 0.331986 0.083360 P\n0.332885 0.595534 0.777405 P\n0.003029 0.476675 0.823142 P\n0.656567 0.375854 0.886838 P\n0.156567 0.624146 0.613162 P\n0.503029 0.523325 0.676858 P\n0.793172 0.668014 0.416640 P\n0.832885 0.404466 0.722595 P\n0.167115 0.595534 0.277405 P\n0.206828 0.331986 0.583360 P\n0.496971 0.476675 0.323142 P\n0.843433 0.375854 0.386838 P\n0.343433 0.624146 0.113162 P\n0.996971 0.523325 0.176858 P\n0.667115 0.404466 0.222595 P\n0.706828 0.668014 0.916640 P\n0.616657 0.237626 0.251918 O\n0.029569 0.653235 0.801229 O\n0.714355 0.476460 0.929749 O\n0.397147 0.254027 0.120426 O\n0.204018 0.206058 0.162368 O\n0.102341 0.808606 0.499617 O\n0.271465 0.447496 0.918629 O\n0.246527 0.674977 0.665448 O\n0.591478 0.548890 0.754028 O\n0.903738 0.544945 0.720986 O\n0.984625 0.273598 0.961816 O\n0.484625 0.726402 0.538184 O\n0.403738 0.455055 0.779014 O\n0.602341 0.191394 0.000383 O\n0.704018 0.793942 0.337632 O\n0.091478 0.451110 0.745972 O\n0.897147 0.745973 0.379574 O\n0.746527 0.325023 0.834552 O\n0.771465 0.552504 0.581371 O\n0.214355 0.523540 0.570251 O\n0.116657 0.762374 0.248082 O\n0.470431 0.653235 0.301229 O\n0.529569 0.346765 0.698771 O\n0.883343 0.237626 0.751918 O\n0.785645 0.476460 0.429749 O\n0.228535 0.447496 0.418629 O\n0.253473 0.674977 0.165448 O\n0.102853 0.254027 0.620426 O\n0.908522 0.548890 0.254028 O\n0.295982 0.206058 0.662368 O\n0.397659 0.808606 0.999617 O\n0.596262 0.544945 0.220986 O\n0.515375 0.273598 0.461816 O\n0.015375 0.726402 0.038184 O\n0.096262 0.455055 0.279014 O\n0.408522 0.451110 0.245972 O\n0.753473 0.325023 0.334552 O\n0.728535 0.552504 0.081371 O\n0.897659 0.191394 0.500383 O\n0.795982 0.793942 0.837632 O\n0.602853 0.745973 0.879574 O\n0.285645 0.523540 0.070251 O\n0.970431 0.346765 0.198771 O\n0.383343 0.762374 0.748082 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 2.4786823975443384,
"density_atomic": 0.05462560619314522,
"volume": 1171.6117121649652,
"volume_molar": 11.024391635503164,
"formula_full": "Ba4 P16 O44",
"formula_reduced": "BaP4O11",
"formula_anonymous": "AB4C11",
"energy": -489.52204642,
"energy_per_atom": -7.6487819753125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.29404642,
"band_gap": 5.2336,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.470000Z",
"spacegroup": 14
}
]
}