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"created_at": "2022-09-04T14:39:25.127161Z",
"structure_string": "Ca2 Sn4 F12\n1.0\n4.495780 0.000000 0.000000\n-0.334773 7.355292 0.000000\n-1.954731 -1.604738 9.647241\nCa Sn F\n2 4 12\ndirect\n0.400626 0.254142 0.053449 Ca\n0.599374 0.745858 0.946551 Ca\n0.361517 0.788790 0.268113 Sn\n0.638483 0.211210 0.731887 Sn\n0.980227 0.725661 0.633587 Sn\n0.019773 0.274339 0.366413 Sn\n0.908262 0.438708 0.612261 F\n0.091738 0.561292 0.387739 F\n0.054729 0.734935 0.854981 F\n0.945271 0.265065 0.145019 F\n0.897112 0.789510 0.176161 F\n0.102888 0.210490 0.823839 F\n0.612960 0.042686 0.891985 F\n0.387040 0.957314 0.108015 F\n0.530535 0.308958 0.305364 F\n0.469465 0.691042 0.694636 F\n0.637073 0.424806 0.898510 F\n0.362927 0.575194 0.101490 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"F"
],
"chemical_system": "Ca-F-Sn",
"density": 4.075584624912455,
"density_atomic": 0.05642406974447934,
"volume": 319.0127915535756,
"volume_molar": 10.672999638756506,
"formula_full": "Ca2 Sn4 F12",
"formula_reduced": "CaSn2F6",
"formula_anonymous": "AB2C6",
"energy": -99.08555476,
"energy_per_atom": -5.504753042222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.54155476,
"band_gap": 3.4998000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.982000Z",
"spacegroup": 2
},
{
"id": "mp-30977",
"created_at": "2022-09-04T14:44:31.314353Z",
"structure_string": "B40 H48 Br8\n1.0\n7.591485 0.000000 0.000000\n0.000000 12.225570 0.000000\n0.000000 4.895109 12.879108\nB H Br\n40 48 8\ndirect\n0.924299 0.313745 0.210399 B\n0.424299 0.186255 0.789601 B\n0.075701 0.686255 0.789601 B\n0.575701 0.813745 0.210399 B\n0.727662 0.347601 0.264861 B\n0.227662 0.152399 0.735139 B\n0.272338 0.652399 0.735139 B\n0.772338 0.847601 0.264861 B\n0.800336 0.394940 0.366268 B\n0.300336 0.105060 0.633732 B\n0.199664 0.605060 0.633732 B\n0.699664 0.894940 0.366268 B\n0.986673 0.512562 0.334535 B\n0.486673 0.987438 0.665465 B\n0.013327 0.487438 0.665465 B\n0.513327 0.012562 0.334535 B\n0.068558 0.565346 0.205215 B\n0.568558 0.934654 0.794785 B\n0.931442 0.434654 0.794785 B\n0.431442 0.065346 0.205215 B\n0.114217 0.437147 0.176220 B\n0.614217 0.062853 0.823780 B\n0.885783 0.562853 0.823780 B\n0.385783 0.937147 0.176220 B\n0.395990 0.813213 0.290676 B\n0.391356 0.231171 0.652886 B\n0.108644 0.731171 0.652886 B\n0.608644 0.768829 0.347114 B\n0.024442 0.361825 0.390218 B\n0.524442 0.138175 0.609782 B\n0.975558 0.638175 0.609782 B\n0.475558 0.861825 0.390218 B\n0.175834 0.449874 0.296720 B\n0.675834 0.050126 0.703280 B\n0.824166 0.550126 0.703280 B\n0.324166 0.949874 0.296720 B\n0.104010 0.313213 0.290676 B\n0.604010 0.186787 0.709324 B\n0.895990 0.686787 0.709324 B\n0.891356 0.268829 0.347114 B\n0.802950 0.396168 0.170269 H\n0.302950 0.103832 0.829731 H\n0.197050 0.603832 0.829731 H\n0.697050 0.896168 0.170269 H\n0.582483 0.320195 0.250291 H\n0.082483 0.179805 0.749709 H\n0.417517 0.679805 0.749709 H\n0.917517 0.820195 0.250291 H\n0.717715 0.451466 0.276988 H\n0.217715 0.048534 0.723012 H\n0.282285 0.548534 0.723012 H\n0.782285 0.951466 0.276988 H\n0.696733 0.394287 0.431419 H\n0.196733 0.105713 0.568581 H\n0.303267 0.605713 0.568581 H\n0.803267 0.894287 0.431419 H\n0.989005 0.575995 0.383119 H\n0.489005 0.924005 0.616881 H\n0.010995 0.424005 0.616881 H\n0.510995 0.075995 0.383119 H\n0.910465 0.575243 0.245036 H\n0.410465 0.924757 0.754964 H\n0.089535 0.424757 0.754964 H\n0.288354 0.739671 0.297819 H\n0.117794 0.661324 0.155581 H\n0.617794 0.838676 0.844419 H\n0.882206 0.338676 0.844419 H\n0.382206 0.161324 0.155581 H\n0.995529 0.521313 0.137110 H\n0.495529 0.978687 0.862890 H\n0.004471 0.478687 0.862890 H\n0.504471 0.021313 0.137110 H\n0.865898 0.169698 0.401268 H\n0.365898 0.330302 0.598732 H\n0.134102 0.830302 0.598732 H\n0.634102 0.669698 0.401268 H\n0.066371 0.328200 0.479447 H\n0.566371 0.171800 0.520553 H\n0.933629 0.671800 0.520553 H\n0.433629 0.828200 0.479447 H\n0.324177 0.461279 0.319811 H\n0.824177 0.038721 0.680189 H\n0.675823 0.538721 0.680189 H\n0.175823 0.961279 0.319811 H\n0.211646 0.239671 0.297819 H\n0.711646 0.260329 0.702181 H\n0.788354 0.760329 0.702181 H\n0.589535 0.075243 0.245036 H\n0.916407 0.214073 0.126605 Br\n0.416407 0.285927 0.873395 Br\n0.083593 0.785927 0.873395 Br\n0.583593 0.714073 0.126605 Br\n0.272961 0.446380 0.061640 Br\n0.772961 0.053620 0.938360 Br\n0.727039 0.553620 0.938360 Br\n0.227039 0.946380 0.061640 Br\n",
"nsites": 96,
"nelements": 3,
"elements": [
"B",
"H",
"Br"
],
"chemical_system": "B-Br-H",
"density": 1.55598740647625,
"density_atomic": 0.08031369242909206,
"volume": 1195.3129920499819,
"volume_molar": 7.4982740524809905,
"formula_full": "B40 H48 Br8",
"formula_reduced": "B5H6Br",
"formula_anonymous": "AB5C6",
"energy": -469.18829989000005,
"energy_per_atom": -4.887378123854167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -456.32429989,
"band_gap": 3.0316,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.052000Z",
"spacegroup": 14
}
]
}