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{
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{
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{
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"id": "mp-1198616",
"created_at": "2022-09-04T14:43:52.014225Z",
"structure_string": "Na4 In4 B4 P8 H4 O36\n1.0\n5.261578 0.000000 0.000000\n0.000000 17.003478 0.000000\n-4.636324 0.000000 7.881057\nNa In B P H O\n4 4 4 8 4 36\ndirect\n0.480973 0.160319 0.339785 Na\n0.519027 0.660319 0.160215 Na\n0.519027 0.839681 0.660215 Na\n0.480973 0.339681 0.839785 Na\n0.966118 0.340338 0.294267 In\n0.033882 0.840338 0.205733 In\n0.033882 0.659662 0.705733 In\n0.966118 0.159662 0.794267 In\n0.145077 0.525093 0.253106 B\n0.854923 0.025093 0.246894 B\n0.854923 0.474907 0.746894 B\n0.145077 0.974907 0.753106 B\n0.281192 0.667605 0.425179 P\n0.718808 0.167605 0.074821 P\n0.718808 0.332395 0.574821 P\n0.281192 0.832395 0.925179 P\n0.764878 0.912116 0.434885 P\n0.235122 0.412116 0.065115 P\n0.235122 0.087884 0.565115 P\n0.764878 0.587884 0.934885 P\n0.209368 0.475539 0.471571 H\n0.790632 0.975539 0.028429 H\n0.790632 0.524461 0.528429 H\n0.209368 0.024461 0.971571 H\n0.040168 0.657033 0.472771 O\n0.959832 0.157033 0.027229 O\n0.959832 0.342967 0.527229 O\n0.040168 0.842967 0.972771 O\n0.011097 0.865033 0.432548 O\n0.988903 0.365033 0.067452 O\n0.988903 0.134967 0.567452 O\n0.011097 0.634967 0.932548 O\n0.165130 0.719704 0.265837 O\n0.834870 0.219704 0.234163 O\n0.834870 0.280296 0.734163 O\n0.165130 0.780296 0.765837 O\n0.133814 0.059632 0.379157 O\n0.866186 0.559632 0.120843 O\n0.866186 0.940368 0.620843 O\n0.133814 0.440368 0.879157 O\n0.067590 0.470039 0.350519 O\n0.932410 0.970039 0.149481 O\n0.932410 0.529961 0.649481 O\n0.067590 0.029961 0.850519 O\n0.689096 0.986904 0.318850 O\n0.310904 0.486904 0.181150 O\n0.310904 0.013096 0.681150 O\n0.689096 0.513096 0.818850 O\n0.353683 0.585066 0.371589 O\n0.646317 0.085066 0.128411 O\n0.646317 0.414934 0.628411 O\n0.353683 0.914934 0.871589 O\n0.425786 0.302107 0.425311 O\n0.574214 0.802107 0.074689 O\n0.574214 0.697893 0.574689 O\n0.425786 0.197893 0.925311 O\n0.487932 0.865280 0.385667 O\n0.512068 0.365280 0.114333 O\n0.512068 0.134720 0.614333 O\n0.487932 0.634720 0.885667 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Na",
"In",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-In-Na-O-P",
"density": 3.3496122035007327,
"density_atomic": 0.08509675609833921,
"volume": 705.079755692015,
"volume_molar": 7.07681589300621,
"formula_full": "Na4 In4 B4 P8 H4 O36",
"formula_reduced": "NaInBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -427.92828467,
"energy_per_atom": -7.132138077833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.19628467,
"band_gap": 4.1928,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0389766,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.261000Z",
"spacegroup": 14
}
]
}