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{
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"structure_string": "Si100\n1.0\n12.341939 0.994215 -0.817928\n0.899458 12.602515 -1.089302\n-0.787931 -1.189985 12.529402\nSi\n100\ndirect\n0.107416 0.928974 0.489870 Si\n0.072505 0.430407 0.547681 Si\n0.341158 0.405417 0.697023 Si\n0.662738 0.341278 0.730780 Si\n0.226492 0.004496 0.397559 Si\n0.420641 0.062285 0.206205 Si\n0.894916 0.635448 0.781319 Si\n0.663330 0.027778 0.627054 Si\n0.215963 0.691336 0.715841 Si\n0.613196 0.378662 0.554788 Si\n0.782654 0.324374 0.476086 Si\n0.930085 0.027419 0.464230 Si\n0.699006 0.969713 0.933171 Si\n0.477748 0.829316 0.772232 Si\n0.328351 0.716184 0.031302 Si\n0.696677 0.106233 0.399520 Si\n0.340245 0.400367 0.492540 Si\n0.374052 0.277006 0.825458 Si\n0.516785 0.165047 0.122597 Si\n0.072205 0.517316 0.014687 Si\n0.419449 0.093607 0.766188 Si\n0.853204 0.996757 0.067812 Si\n0.887648 0.466321 0.471596 Si\n0.889603 0.771921 0.563253 Si\n0.261216 0.132018 0.563751 Si\n0.506447 0.759533 0.015805 Si\n0.843427 0.180338 0.900921 Si\n0.115094 0.008566 0.064220 Si\n0.961449 0.957982 0.243232 Si\n0.385509 0.528879 0.997367 Si\n0.056263 0.813488 0.665510 Si\n0.341765 0.741820 0.469641 Si\n0.571121 0.267866 0.853736 Si\n0.984251 0.689040 0.095358 Si\n0.968273 0.376741 0.021407 Si\n0.802645 0.193228 0.096174 Si\n0.147803 0.739057 0.435212 Si\n0.196422 0.781872 0.896819 Si\n0.669589 0.815942 0.805783 Si\n0.717191 0.584086 0.148461 Si\n0.553192 0.518478 0.305588 Si\n0.684879 0.179638 0.234514 Si\n0.417052 0.918640 0.944516 Si\n0.357844 0.848803 0.340932 Si\n0.508066 0.710832 0.202193 Si\n0.405439 0.882403 0.605558 Si\n0.951806 0.207756 0.453740 Si\n0.834374 0.761389 0.376539 Si\n0.886123 0.993439 0.793765 Si\n0.929383 0.317586 0.176044 Si\n0.653601 0.504943 0.851613 Si\n0.164433 0.389181 0.395819 Si\n0.504522 0.088014 0.398895 Si\n0.741165 0.660510 0.877460 Si\n0.464678 0.049285 0.574163 Si\n0.786408 0.716571 0.067981 Si\n0.942836 0.626338 0.259838 Si\n0.092812 0.255741 0.592127 Si\n0.258403 0.446107 0.070000 Si\n0.540901 0.901014 0.166576 Si\n0.719687 0.843680 0.639306 Si\n0.515546 0.062740 0.943501 Si\n0.012210 0.317212 0.753620 Si\n0.654222 0.323274 0.030777 Si\n0.837655 0.475811 0.273104 Si\n0.771342 0.441631 0.000159 Si\n0.045757 0.069242 0.897036 Si\n0.657744 0.697610 0.360195 Si\n0.286850 0.072437 0.043582 Si\n0.080117 0.790052 0.252336 Si\n0.414579 0.660380 0.720799 Si\n0.048272 0.251339 0.315213 Si\n0.039368 0.834241 0.003055 Si\n0.681851 0.097428 0.815299 Si\n0.550767 0.492932 0.114068 Si\n0.103597 0.067456 0.253843 Si\n0.546611 0.872090 0.351051 Si\n0.700505 0.370358 0.308783 Si\n0.398408 0.550265 0.411685 Si\n0.830793 0.615104 0.594262 Si\n0.261214 0.002393 0.686182 Si\n0.061426 0.002957 0.678078 Si\n0.041172 0.501194 0.822237 Si\n0.261890 0.738938 0.200704 Si\n0.488032 0.282258 0.425061 Si\n0.168285 0.517350 0.705303 Si\n0.646983 0.685675 0.544645 Si\n0.526144 0.569952 0.575418 Si\n0.801542 0.935216 0.325478 Si\n0.271455 0.256806 0.976874 Si\n0.454269 0.521195 0.826870 Si\n0.842092 0.247806 0.735560 Si\n0.116926 0.561621 0.341703 Si\n0.505165 0.327452 0.251099 Si\n0.266947 0.561162 0.245633 Si\n0.082786 0.247399 0.910318 Si\n0.844970 0.072198 0.628092 Si\n0.959503 0.812228 0.819492 Si\n0.725390 0.903252 0.138377 Si\n0.224011 0.956645 0.859563 Si\n",
"nsites": 100,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 2.4350755585557375,
"density_atomic": 0.05221330501477975,
"volume": 1915.2206505926702,
"volume_molar": 11.533728344327839,
"formula_full": "Si100",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -510.84078139,
"energy_per_atom": -5.1084078139,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.84078139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.758000Z",
"spacegroup": 1
}
]
}