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{
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{
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{
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"structure_string": "Ti4 H76 C24 N12 Cl8\n1.0\n12.827512 0.000000 0.000000\n0.000000 8.988087 0.000000\n0.000000 1.758608 14.494217\nTi H C N Cl\n4 76 24 12 8\ndirect\n0.717621 0.278609 0.259797 Ti\n0.217621 0.721391 0.240203 Ti\n0.282379 0.721391 0.740203 Ti\n0.782379 0.278609 0.759797 Ti\n0.650600 0.236380 0.081013 H\n0.150600 0.763620 0.418987 H\n0.349400 0.763620 0.918987 H\n0.849400 0.236380 0.581013 H\n0.467792 0.166386 0.393345 H\n0.967792 0.833614 0.106655 H\n0.532208 0.833614 0.606655 H\n0.032208 0.166386 0.893345 H\n0.506832 0.354908 0.356147 H\n0.006832 0.645092 0.143853 H\n0.493168 0.645092 0.643853 H\n0.993168 0.354908 0.856147 H\n0.550674 0.262441 0.465085 H\n0.050674 0.737559 0.034915 H\n0.449326 0.737559 0.534915 H\n0.949326 0.262441 0.965085 H\n0.677071 0.051739 0.466175 H\n0.177071 0.948261 0.033825 H\n0.322929 0.948261 0.533825 H\n0.822929 0.051739 0.966175 H\n0.592346 0.960919 0.392069 H\n0.092346 0.039081 0.107931 H\n0.407654 0.039081 0.607931 H\n0.907654 0.960919 0.892069 H\n0.724458 0.003633 0.359207 H\n0.224458 0.996367 0.140793 H\n0.275542 0.996367 0.640793 H\n0.775542 0.003633 0.859207 H\n0.759690 0.641924 0.123299 H\n0.259690 0.358076 0.376701 H\n0.240310 0.358076 0.876701 H\n0.740310 0.641924 0.623299 H\n0.625629 0.608273 0.099277 H\n0.125629 0.391727 0.400723 H\n0.374371 0.391727 0.900723 H\n0.874371 0.608273 0.599277 H\n0.723352 0.474663 0.077569 H\n0.223352 0.525337 0.422431 H\n0.276648 0.525337 0.922431 H\n0.776648 0.474663 0.577569 H\n0.660788 0.530579 0.353941 H\n0.160788 0.469421 0.146059 H\n0.339212 0.469421 0.646059 H\n0.839212 0.530579 0.853941 H\n0.724966 0.672141 0.279081 H\n0.224966 0.327859 0.220919 H\n0.275034 0.327859 0.720919 H\n0.775034 0.672141 0.779081 H\n0.587639 0.643044 0.266208 H\n0.087639 0.356956 0.233792 H\n0.412361 0.356956 0.733792 H\n0.912361 0.643044 0.766208 H\n0.505579 0.378322 0.128428 H\n0.005579 0.621678 0.371572 H\n0.494421 0.621678 0.871572 H\n0.994421 0.378322 0.628428 H\n0.459037 0.210008 0.192997 H\n0.959037 0.789992 0.307003 H\n0.540963 0.789992 0.807003 H\n0.040963 0.210008 0.692997 H\n0.464491 0.224746 0.070207 H\n0.964491 0.775254 0.429793 H\n0.535509 0.775254 0.929793 H\n0.035509 0.224746 0.570207 H\n0.562085 0.002943 0.076409 H\n0.062085 0.997057 0.423591 H\n0.437915 0.997057 0.923591 H\n0.937915 0.002943 0.576409 H\n0.564922 0.975176 0.198915 H\n0.064922 0.024824 0.301085 H\n0.435078 0.024824 0.801085 H\n0.935078 0.975176 0.698915 H\n0.684529 0.982774 0.135407 H\n0.184529 0.017226 0.364593 H\n0.315471 0.017226 0.864593 H\n0.815471 0.982774 0.635407 H\n0.532800 0.247189 0.392698 C\n0.032800 0.752811 0.107302 C\n0.467200 0.752811 0.607302 C\n0.967200 0.247189 0.892698 C\n0.655384 0.044220 0.393546 C\n0.155384 0.955780 0.106454 C\n0.344616 0.955780 0.606454 C\n0.844616 0.044220 0.893546 C\n0.699050 0.554044 0.124928 C\n0.199050 0.445956 0.375072 C\n0.300950 0.445956 0.875072 C\n0.800950 0.554044 0.624928 C\n0.662804 0.586234 0.282885 C\n0.162804 0.413766 0.217115 C\n0.337196 0.413766 0.717115 C\n0.837196 0.586234 0.782885 C\n0.504217 0.256037 0.132185 C\n0.004217 0.743963 0.367815 C\n0.495783 0.743963 0.867815 C\n0.995783 0.256037 0.632185 C\n0.605915 0.029127 0.137507 C\n0.105915 0.970873 0.362493 C\n0.394085 0.970873 0.862493 C\n0.894085 0.029127 0.637507 C\n0.622337 0.189313 0.348387 N\n0.122337 0.810687 0.151613 N\n0.377663 0.810687 0.651613 N\n0.877663 0.189313 0.848387 N\n0.685059 0.479984 0.217885 N\n0.185059 0.520016 0.282115 N\n0.314941 0.520016 0.782115 N\n0.814941 0.479984 0.717885 N\n0.610934 0.193502 0.139626 N\n0.110934 0.806498 0.360374 N\n0.389066 0.806498 0.860374 N\n0.889066 0.193502 0.639626 N\n0.842707 0.327181 0.372701 Cl\n0.342707 0.672819 0.127299 Cl\n0.157293 0.672819 0.627299 Cl\n0.657293 0.327181 0.872701 Cl\n0.843433 0.161982 0.177791 Cl\n0.343433 0.838018 0.322209 Cl\n0.156567 0.838018 0.822209 Cl\n0.656567 0.161982 0.677791 Cl\n",
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{
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"band_gap": 2.1963,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0157022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.197000Z",
"spacegroup": 55
}
]
}