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{
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"id": "mp-1205245",
"created_at": "2022-09-04T14:39:14.242045Z",
"structure_string": "B44 H8 C4 Cl44\n1.0\n9.378881 0.000000 0.000000\n1.966776 14.718415 0.000000\n4.041123 4.069646 14.762255\nB H C Cl\n44 8 4 44\ndirect\n0.575491 0.535826 0.804682 B\n0.424509 0.464174 0.195318 B\n0.381560 0.513718 0.843892 B\n0.618440 0.486282 0.156108 B\n0.279192 0.625075 0.840305 B\n0.720808 0.374925 0.159695 B\n0.411155 0.715830 0.798586 B\n0.588845 0.284170 0.201414 B\n0.593658 0.660347 0.775828 B\n0.406342 0.339653 0.224172 B\n0.607897 0.603630 0.687936 B\n0.392103 0.396370 0.312064 B\n0.477360 0.514710 0.730736 B\n0.522640 0.485290 0.269264 B\n0.292164 0.568487 0.751931 B\n0.707836 0.431513 0.248069 B\n0.314103 0.693295 0.725009 B\n0.685897 0.306705 0.274991 B\n0.505180 0.715984 0.684065 B\n0.494820 0.284016 0.315935 B\n0.432709 0.624576 0.655282 B\n0.567291 0.375424 0.344718 B\n0.775207 0.043614 0.822282 B\n0.224793 0.956386 0.177718 B\n0.960793 0.993228 0.817177 B\n0.039207 0.006772 0.182823 B\n0.077500 0.083911 0.810841 B\n0.922500 0.916089 0.189159 B\n0.963089 0.190265 0.812944 B\n0.036911 0.809735 0.187056 B\n0.775276 0.165047 0.820688 B\n0.224724 0.834953 0.179312 B\n0.771524 0.134016 0.719291 B\n0.228476 0.865984 0.280709 B\n0.887308 0.026924 0.716946 B\n0.112692 0.973076 0.283054 B\n0.071040 0.052185 0.711458 B\n0.928960 0.947815 0.288542 B\n0.076073 0.174297 0.707041 B\n0.923927 0.825703 0.292959 B\n0.888074 0.221731 0.714914 B\n0.111926 0.778269 0.285086 B\n0.957287 0.139014 0.649071 B\n0.042713 0.860986 0.350929 B\n0.459696 0.599706 0.931437 H\n0.540304 0.400294 0.068563 H\n0.874477 0.061985 0.943308 H\n0.125523 0.938015 0.056692 H\n0.690825 0.373465 0.682181 H\n0.309175 0.626535 0.317819 H\n0.203430 0.883557 0.675959 H\n0.796570 0.116443 0.324041 H\n0.452574 0.605612 0.862363 C\n0.547426 0.394388 0.137637 C\n0.895953 0.081624 0.869551 C\n0.104047 0.918376 0.130449 C\n0.707164 0.457472 0.855521 Cl\n0.292836 0.542528 0.144479 Cl\n0.322545 0.413017 0.932311 Cl\n0.677455 0.586983 0.067689 Cl\n0.117701 0.633170 0.924621 Cl\n0.882299 0.366830 0.075379 Cl\n0.382399 0.814886 0.842298 Cl\n0.617601 0.185114 0.157702 Cl\n0.741981 0.703309 0.798652 Cl\n0.258019 0.296691 0.201348 Cl\n0.777843 0.590953 0.609734 Cl\n0.222157 0.409047 0.390266 Cl\n0.512682 0.404933 0.695320 Cl\n0.487318 0.595067 0.304680 Cl\n0.136514 0.521593 0.739886 Cl\n0.863486 0.478407 0.260114 Cl\n0.170049 0.778321 0.682462 Cl\n0.829951 0.221679 0.317538 Cl\n0.564838 0.821750 0.602013 Cl\n0.435162 0.178250 0.397987 Cl\n0.419018 0.633770 0.543423 Cl\n0.580982 0.366230 0.456577 Cl\n0.626434 0.975887 0.890294 Cl\n0.373566 0.024113 0.109706 Cl\n0.991670 0.876636 0.880610 Cl\n0.008330 0.123364 0.119390 Cl\n0.225893 0.057228 0.865618 Cl\n0.774107 0.942772 0.134382 Cl\n0.999126 0.268483 0.868889 Cl\n0.000874 0.731517 0.131111 Cl\n0.624104 0.216055 0.887127 Cl\n0.375896 0.783945 0.112873 Cl\n0.613631 0.161544 0.672213 Cl\n0.386369 0.838456 0.327787 Cl\n0.850261 0.942969 0.666680 Cl\n0.149739 0.057031 0.333320 Cl\n0.234094 0.991503 0.652846 Cl\n0.765906 0.008497 0.347154 Cl\n0.228998 0.243281 0.646985 Cl\n0.771002 0.756719 0.353015 Cl\n0.857062 0.347386 0.657144 Cl\n0.142938 0.652614 0.342856 Cl\n0.992546 0.172215 0.529240 Cl\n0.007454 0.827785 0.470760 Cl\n",
"nsites": 100,
"nelements": 4,
"elements": [
"B",
"H",
"C",
"Cl"
],
"chemical_system": "B-C-Cl-H",
"density": 1.704466050859191,
"density_atomic": 0.04907216595777669,
"volume": 2037.8150841363572,
"volume_molar": 12.272009279520384,
"formula_full": "B44 H8 C4 Cl44",
"formula_reduced": "B11H2CCl11",
"formula_anonymous": "AB2C11D11",
"energy": -528.17922498,
"energy_per_atom": -5.2817922498,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -501.16322498,
"band_gap": 3.5631,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.735000Z",
"spacegroup": 2
}
]
}