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"id": "mp-1245164",
"created_at": "2022-09-04T14:42:42.610294Z",
"structure_string": "Ti100\n1.0\n12.359664 0.617305 -0.949522\n0.615810 11.934165 -0.752759\n-0.956925 -0.743064 12.018280\nTi\n100\ndirect\n0.732945 0.878391 0.782797 Ti\n0.766999 0.966867 0.321045 Ti\n0.509691 0.717270 0.322125 Ti\n0.155037 0.239514 0.353965 Ti\n0.426026 0.453827 0.637591 Ti\n0.685222 0.698609 0.201033 Ti\n0.911010 0.612338 0.714556 Ti\n0.107881 0.742986 0.837379 Ti\n0.383195 0.441893 0.053206 Ti\n0.921709 0.961805 0.164054 Ti\n0.151859 0.187561 0.774959 Ti\n0.875736 0.559685 0.282282 Ti\n0.699039 0.791729 0.417626 Ti\n0.678783 0.556970 0.378917 Ti\n0.185120 0.946847 0.447738 Ti\n0.796413 0.187016 0.446094 Ti\n0.154316 0.034750 0.213217 Ti\n0.466404 0.277807 0.209771 Ti\n0.638196 0.527398 0.934708 Ti\n0.967586 0.086724 0.614987 Ti\n0.671413 0.342605 0.283535 Ti\n0.738002 0.681769 0.854796 Ti\n0.508736 0.940038 0.447514 Ti\n0.946792 0.011662 0.963221 Ti\n0.933836 0.870052 0.705909 Ti\n0.557775 0.819295 0.617642 Ti\n0.585210 0.127309 0.363656 Ti\n0.359619 0.117923 0.225207 Ti\n0.488617 0.389112 0.849558 Ti\n0.268768 0.550819 0.482193 Ti\n0.142242 0.976430 0.887285 Ti\n0.965218 0.893428 0.472450 Ti\n0.771973 0.413709 0.124650 Ti\n0.602792 0.291291 0.044908 Ti\n0.289955 0.353804 0.816931 Ti\n0.207053 0.572267 0.984453 Ti\n0.454538 0.495455 0.311910 Ti\n0.316852 0.734633 0.651074 Ti\n0.571585 0.035743 0.676901 Ti\n0.365792 0.960371 0.618781 Ti\n0.887194 0.773530 0.254089 Ti\n0.199480 0.140809 0.572575 Ti\n0.749608 0.141743 0.196063 Ti\n0.503972 0.606608 0.522873 Ti\n0.536648 0.746887 0.018437 Ti\n0.829365 0.626766 0.058555 Ti\n0.791091 0.086899 0.758060 Ti\n0.365256 0.706672 0.117215 Ti\n0.517582 0.155559 0.869554 Ti\n0.662942 0.472051 0.702023 Ti\n0.051906 0.407199 0.728141 Ti\n0.717693 0.057631 0.962769 Ti\n0.362051 0.337099 0.406652 Ti\n0.328453 0.040434 0.830900 Ti\n0.546570 0.070252 0.081650 Ti\n0.121926 0.829480 0.257062 Ti\n0.098513 0.466204 0.321297 Ti\n0.899867 0.354421 0.338159 Ti\n0.682897 0.288482 0.827641 Ti\n0.154499 0.834461 0.054128 Ti\n0.154152 0.934598 0.667985 Ti\n0.518818 0.661988 0.760165 Ti\n0.819533 0.443499 0.538986 Ti\n0.529960 0.908570 0.865339 Ti\n0.332361 0.762930 0.435275 Ti\n0.849247 0.245516 0.991251 Ti\n0.223170 0.364399 0.579190 Ti\n0.393848 0.598866 0.905310 Ti\n0.336339 0.900746 0.270379 Ti\n0.974268 0.195841 0.184495 Ti\n0.010195 0.577273 0.913504 Ti\n0.227076 0.556369 0.730235 Ti\n0.633656 0.214578 0.599784 Ti\n0.412963 0.219759 0.663413 Ti\n0.568840 0.522225 0.140738 Ti\n0.744987 0.978026 0.554898 Ti\n0.023803 0.502152 0.514423 Ti\n0.854025 0.448279 0.873570 Ti\n0.048396 0.635334 0.140081 Ti\n0.316517 0.814479 0.872001 Ti\n0.083550 0.715218 0.614470 Ti\n0.350846 0.956614 0.048858 Ti\n0.723103 0.862940 0.060312 Ti\n0.994479 0.081758 0.368901 Ti\n0.888888 0.694913 0.496983 Ti\n0.130626 0.161662 0.041420 Ti\n0.356727 0.112421 0.446284 Ti\n0.253828 0.606886 0.251989 Ti\n0.097035 0.695745 0.397058 Ti\n0.121984 0.358419 0.948912 Ti\n0.338363 0.215741 0.001292 Ti\n0.552619 0.902653 0.221178 Ti\n0.719003 0.669338 0.614702 Ti\n0.927935 0.793532 0.977013 Ti\n0.238029 0.349449 0.179378 Ti\n0.986765 0.408070 0.108843 Ti\n0.007572 0.277472 0.520800 Ti\n0.843805 0.288258 0.685806 Ti\n0.595490 0.381079 0.473874 Ti\n0.980537 0.180660 0.850305 Ti\n",
"nsites": 100,
"nelements": 1,
"elements": [
"Ti"
],
"chemical_system": "Ti",
"density": 4.538689194757154,
"density_atomic": 0.05710118705196525,
"volume": 1751.2770778126635,
"volume_molar": 10.546437072349333,
"formula_full": "Ti100",
"formula_reduced": "Ti",
"formula_anonymous": "A",
"energy": -775.71601314,
"energy_per_atom": -7.7571601314,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -775.71601314,
"band_gap": 0.0001999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.538000Z",
"spacegroup": 1
}
]
}