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{
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{
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{
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"structure_string": "Zn2 C4 N4\n1.0\n5.957244 0.000000 0.000000\n0.000000 5.957244 0.000000\n0.000000 0.000000 5.951306\nZn C N\n2 4 4\ndirect\n0.000000 0.000000 0.258142 Zn\n0.500000 0.500000 0.758142 Zn\n0.198926 0.801074 0.441496 C\n0.801074 0.198926 0.441496 C\n0.698926 0.698926 0.941496 C\n0.301074 0.301074 0.941496 C\n0.811995 0.811995 0.054434 N\n0.188005 0.188005 0.054434 N\n0.688005 0.311995 0.554434 N\n0.311995 0.688005 0.554434 N\n",
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{
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{
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"structure_string": "B34 F54\n1.0\n7.417754 0.000000 0.000000\n2.055561 13.220233 0.000000\n2.490621 4.478146 12.781095\nB F\n34 54\ndirect\n0.819263 0.631469 0.974816 B\n0.180737 0.368531 0.025184 B\n0.771605 0.722011 0.844140 B\n0.228395 0.277989 0.155860 B\n0.887096 0.841472 0.805133 B\n0.112904 0.158528 0.194867 B\n0.725026 0.792228 0.924923 B\n0.274974 0.207772 0.075077 B\n0.954803 0.691146 0.758682 B\n0.045197 0.308854 0.241318 B\n0.575077 0.696640 0.810484 B\n0.424923 0.303360 0.189516 B\n0.837658 0.870148 0.967810 B\n0.162342 0.129852 0.032190 B\n0.498143 0.802269 0.977744 B\n0.501857 0.197731 0.022256 B\n0.742984 0.414258 0.761530 B\n0.257016 0.585742 0.238470 B\n0.893918 0.671836 0.488033 B\n0.106082 0.328164 0.511967 B\n0.782496 0.882063 0.472438 B\n0.217504 0.117937 0.527562 B\n0.718289 0.653570 0.307693 B\n0.281711 0.346430 0.692307 B\n0.490072 0.837729 0.252829 B\n0.509928 0.162271 0.747171 B\n0.751520 0.780760 0.427684 B\n0.248480 0.219240 0.572316 B\n0.717619 0.893972 0.306328 B\n0.282381 0.106028 0.693672 B\n0.635322 0.764993 0.343400 B\n0.364678 0.235007 0.656600 B\n0.483279 0.734525 0.469128 B\n0.516721 0.265475 0.530872 B\n0.799134 0.975878 0.938825 F\n0.200866 0.024122 0.061175 F\n0.424730 0.731241 0.065928 F\n0.575270 0.268759 0.934072 F\n0.387162 0.886006 0.929330 F\n0.612838 0.113994 0.070670 F\n0.048986 0.176981 0.961351 F\n0.951014 0.823019 0.038649 F\n0.441387 0.290217 0.288364 F\n0.558613 0.709783 0.711636 F\n0.573503 0.332176 0.119119 F\n0.426497 0.667824 0.880881 F\n0.036447 0.261475 0.345244 F\n0.963553 0.738525 0.654756 F\n0.920403 0.391052 0.208000 F\n0.079597 0.608948 0.792000 F\n0.185576 0.072295 0.266497 F\n0.814424 0.927705 0.733503 F\n0.929383 0.163424 0.190503 F\n0.070617 0.836576 0.809497 F\n0.300146 0.439197 0.973187 F\n0.699854 0.560803 0.026813 F\n0.633168 0.190692 0.504648 F\n0.366832 0.809308 0.495352 F\n0.539491 0.367533 0.479183 F\n0.460509 0.632467 0.520817 F\n0.396660 0.017552 0.688089 F\n0.603340 0.982448 0.311911 F\n0.128863 0.089130 0.763566 F\n0.871137 0.910870 0.236434 F\n0.691133 0.157304 0.718739 F\n0.308867 0.842696 0.281261 F\n0.450504 0.124298 0.849990 F\n0.549496 0.875702 0.150010 F\n0.229205 0.440197 0.622945 F\n0.770795 0.559803 0.377055 F\n0.260051 0.342712 0.791994 F\n0.739949 0.657288 0.208006 F\n0.345017 0.092711 0.456557 F\n0.654983 0.907289 0.543443 F\n0.060938 0.072252 0.554620 F\n0.939062 0.927748 0.445380 F\n0.162316 0.408796 0.427005 F\n0.837684 0.591204 0.572995 F\n0.927368 0.333802 0.549333 F\n0.072632 0.666198 0.450667 F\n0.015152 0.383209 0.996190 F\n0.984848 0.616791 0.003810 F\n0.270085 0.514715 0.189127 F\n0.729915 0.485285 0.810873 F\n0.110355 0.656408 0.235577 F\n0.889645 0.343592 0.764423 F\n0.390221 0.584733 0.291678 F\n0.609779 0.415267 0.708322 F\n",
"nsites": 88,
"nelements": 2,
"elements": [
"B",
"F"
],
"chemical_system": "B-F",
"density": 1.846174130073592,
"density_atomic": 0.07021066288255226,
"volume": 1253.3708754068534,
"volume_molar": 8.57724526839147,
"formula_full": "B34 F54",
"formula_reduced": "B17F27",
"formula_anonymous": "A17B27",
"energy": -541.05470865,
"energy_per_atom": -6.148348961931817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.10670865,
"band_gap": 4.5644,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.745000Z",
"spacegroup": 2
}
]
}