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C\n0.678642 0.053342 0.052785 C\n0.519970 0.943195 0.671588 C\n0.980030 0.556805 0.171588 C\n0.480030 0.443195 0.328412 C\n0.019970 0.056805 0.828412 C\n0.480030 0.056805 0.328412 C\n0.019970 0.443195 0.828412 C\n0.519970 0.556805 0.671588 C\n0.980030 0.943195 0.171588 C\n0.774000 0.054372 0.650396 S\n0.726000 0.445628 0.150396 S\n0.226000 0.554372 0.349604 S\n0.274000 0.945628 0.849604 S\n0.226000 0.945628 0.349604 S\n0.274000 0.554372 0.849604 S\n0.774000 0.445628 0.650396 S\n0.726000 0.054372 0.150396 S\n0.716918 0.940177 0.671780 S\n0.783082 0.559823 0.171780 S\n0.283082 0.440177 0.328220 S\n0.216918 0.059823 0.828220 S\n0.283082 0.059823 0.328220 S\n0.216918 0.440177 0.828220 S\n0.716918 0.559823 0.671780 S\n0.783082 0.940177 0.171780 S\n0.880978 0.119109 0.528099 N\n0.619022 0.380891 0.028099 N\n0.119022 0.619109 0.471901 N\n0.380978 0.880891 0.971901 N\n0.119022 0.880891 0.471901 N\n0.380978 0.619109 0.971901 N\n0.880978 0.380891 0.528099 N\n0.619022 0.119109 0.028099 N\n0.801305 0.991124 0.509710 N\n0.698695 0.508876 0.009710 N\n0.198695 0.491124 0.490290 N\n0.301305 0.008876 0.990290 N\n0.198695 0.008876 0.490290 N\n0.301305 0.491124 0.990290 N\n0.801305 0.508876 0.509710 N\n0.698695 0.991124 0.009710 N\n0.454708 0.877382 0.691720 N\n0.045292 0.622618 0.191720 N\n0.545292 0.377382 0.308280 N\n0.954708 0.122618 0.808280 N\n0.545292 0.122618 0.308280 N\n0.954708 0.377382 0.808280 N\n0.454708 0.622618 0.691720 N\n0.045292 0.877382 0.191720 N\n0.446336 0.007282 0.653805 N\n0.053664 0.492718 0.153805 N\n0.553664 0.507282 0.346195 N\n0.946336 0.992718 0.846195 N\n0.553664 0.992718 0.346195 N\n0.946336 0.507282 0.846195 N\n0.446336 0.492718 0.653805 N\n0.053664 0.007282 0.153805 N\n0.213714 0.153120 0.632261 Cl\n0.286286 0.346880 0.132261 Cl\n0.786286 0.653120 0.367739 Cl\n0.713714 0.846880 0.867739 Cl\n0.786286 0.846880 0.367739 Cl\n0.713714 0.653120 0.867739 Cl\n0.213714 0.346880 0.632261 Cl\n0.286286 0.153120 0.132261 Cl\n0.481646 0.151030 0.502337 Cl\n0.018354 0.348970 0.002337 Cl\n0.518354 0.651030 0.497663 Cl\n0.981646 0.848970 0.997663 Cl\n0.518354 0.848970 0.497663 Cl\n0.981646 0.651030 0.997663 Cl\n0.481646 0.348970 0.502337 Cl\n0.018354 0.151030 0.002337 Cl\n0.159868 0.250000 0.465508 Cl\n0.340132 0.250000 0.965508 Cl\n0.840132 0.750000 0.534492 Cl\n0.659868 0.750000 0.034492 Cl\n0.611201 0.083754 0.845684 Cl\n0.888799 0.416246 0.345684 Cl\n0.388799 0.583754 0.154316 Cl\n0.111201 0.916246 0.654316 Cl\n0.388799 0.916246 0.154316 Cl\n0.111201 0.583754 0.654316 Cl\n0.611201 0.416246 0.845684 Cl\n0.888799 0.083754 0.345684 Cl\n0.832724 0.250000 0.654145 Cl\n0.667276 0.250000 0.154145 Cl\n0.167276 0.750000 0.345855 Cl\n0.332724 0.750000 0.845855 Cl\n0.502461 0.250000 0.645298 O\n0.997539 0.250000 0.145298 O\n0.497539 0.750000 0.354702 O\n0.002461 0.750000 0.854702 O\n0.472237 0.250000 0.788283 O\n0.027763 0.250000 0.288283 O\n0.527763 0.750000 0.211717 O\n0.972237 0.750000 0.711717 O\n0.148020 0.250000 0.794531 O\n0.351980 0.250000 0.294531 O\n0.851980 0.750000 0.205469 O\n0.648020 0.750000 0.705469 O\n","nsites":200,"nelements":7,"elements":["Re","H","C","S","N","Cl","O"],"chemical_system":"C-Cl-H-N-O-Re-S","density":2.0034859395193028,"density_atomic":0.07282624863806597,"volume":2746.2625597257643,"volume_molar":8.269189849293229,"formula_full":"Re4 H88 C16 S16 N32 Cl32 O12","formula_reduced":"ReH22C4S4N8Cl8O3","formula_anonymous":"AB3C4D4E8F8G22","energy":-1090.07564303,"energy_per_atom":-5.45037821515,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1042.58364303,"band_gap":1.2063,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":11.9985131,"is_theoretical":false,"updated_at":"2021-11-28T01:38:13.479000Z","spacegroup":62}]}