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Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.388808 0.616538 0.005346 Si\n0.611192 0.383462 0.994654 Si\n0.616538 0.611192 0.227730 Si\n0.383462 0.388808 0.772270 Si\n0.967729 0.232379 0.200108 Pb\n0.032271 0.767621 0.799892 Pb\n0.232379 0.032271 0.264651 Pb\n0.767621 0.967729 0.735349 Pb\n0.144644 0.436189 0.580833 C\n0.855356 0.563811 0.419167 C\n0.436189 0.855356 0.291545 C\n0.563811 0.144644 0.708455 C\n0.000000 0.000000 0.000000 Cl\n0.123048 0.436947 0.013160 O\n0.423788 0.109889 0.986840 O\n0.436947 0.423788 0.313899 O\n0.109889 0.123048 0.686101 O\n0.876952 0.563053 0.986840 O\n0.576212 0.890111 0.013160 O\n0.563053 0.576212 0.686101 O\n0.890111 0.876952 0.313899 O\n0.804761 0.294537 0.099298 O\n0.195239 0.705463 0.900702 O\n0.294537 0.195239 0.489775 O\n0.705463 0.804761 0.510225 O\n0.365803 0.503423 0.869226 O\n0.634197 0.496577 0.130774 O\n0.503423 0.634197 0.137620 O\n0.496577 0.365803 0.862380 O\n0.137820 0.344931 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H\n0.755046 0.015010 0.995313 H\n0.456756 0.668490 0.950637 H\n0.543247 0.829772 0.450188 H\n0.543160 0.329624 0.049898 H\n0.456763 0.170284 0.549861 H\n0.775224 0.574339 0.655886 H\n0.224968 0.925783 0.155942 H\n0.224718 0.425561 0.344133 H\n0.775168 0.074161 0.844016 H\n0.752939 0.289089 0.689814 O\n0.246990 0.211036 0.189706 O\n0.247146 0.710966 0.310222 O\n0.753230 0.788886 0.810967 O\n0.953969 0.069229 0.719242 O\n0.045630 0.430655 0.219485 O\n0.046036 0.930851 0.280664 O\n0.953848 0.569180 0.780492 O\n0.756809 0.439518 0.453109 O\n0.243072 0.060523 0.953137 O\n0.243241 0.560484 0.546908 O\n0.754913 0.939138 0.046856 O\n0.930591 0.659990 0.137669 O\n0.070632 0.840109 0.637382 O\n0.070598 0.340097 0.862377 O\n0.929362 0.160161 0.362321 O\n0.949159 0.198324 0.561570 O\n0.050184 0.302068 0.061633 O\n0.050751 0.801729 0.438322 O\n0.953440 0.698721 0.938364 O\n0.755244 0.643991 0.603880 O\n0.244718 0.856531 0.103728 O\n0.244812 0.356102 0.396202 O\n0.755478 0.143185 0.896376 O\n0.748258 0.985315 0.279240 O\n0.251721 0.514688 0.779297 O\n0.251782 0.014967 0.720474 O\n0.748088 0.486080 0.220063 O\n0.447701 0.335265 0.871825 O\n0.552294 0.164609 0.371792 O\n0.549030 0.664939 0.128511 O\n0.447695 0.835557 0.627927 O\n0.060558 0.352272 0.694730 O\n0.939523 0.147513 0.194655 O\n0.939448 0.647802 0.305143 O\n0.060625 0.852455 0.804807 O\n0.745213 0.939230 0.487317 O\n0.255214 0.560472 0.987498 O\n0.254827 0.060838 0.512696 O\n0.743194 0.437650 0.012921 O\n0.569100 0.707459 0.931075 O\n0.429403 0.793609 0.431192 O\n0.429379 0.293504 0.068981 O\n0.570570 0.206521 0.568848 O\n0.561339 0.074276 0.716830 O\n0.438885 0.425412 0.217229 O\n0.438854 0.925621 0.283156 O\n0.561375 0.574111 0.783214 O\n0.454709 0.341688 0.697291 O\n0.545106 0.158152 0.197298 O\n0.545335 0.658262 0.302963 O\n0.454895 0.841591 0.802291 O\n","nsites":104,"nelements":6,"elements":["Mg","Co","B","P","H","O"],"chemical_system":"B-Co-H-Mg-O-P","density":2.252064681251642,"density_atomic":0.10602284606107443,"volume":980.9206587426528,"volume_molar":5.680040655134788,"formula_full":"Mg3 Co1 B8 P8 H32 O52","formula_reduced":"Mg3CoB8P8(H8O13)4","formula_anonymous":"AB3C8D8E32F52","energy":-691.98105216,"energy_per_atom":-6.653663963076923,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-654.61905216,"band_gap":3.5011,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.999985,"is_theoretical":true,"updated_at":"2021-11-28T01:35:12.873000Z","spacegroup":1}]}