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H\n0.540769 0.223074 0.111979 H\n0.752203 0.796153 0.422693 H\n0.252203 0.203847 0.577307 H\n0.252203 0.703847 0.922693 H\n0.752203 0.296153 0.077307 H\n0.784988 0.908774 0.664958 H\n0.284988 0.091226 0.335042 H\n0.284988 0.591226 0.164958 H\n0.784988 0.408774 0.835042 H\n0.877724 0.744364 0.651738 H\n0.377724 0.255636 0.348262 H\n0.377724 0.755636 0.151738 H\n0.877724 0.244364 0.848262 H\n0.716883 0.776812 0.749809 H\n0.216883 0.223188 0.250191 H\n0.216883 0.723188 0.249809 H\n0.716883 0.276812 0.750191 H\n0.574127 0.542789 0.684788 H\n0.074127 0.457211 0.315212 H\n0.074127 0.957211 0.184788 H\n0.574127 0.042789 0.815212 H\n0.399332 0.526858 0.591518 H\n0.899332 0.473142 0.408482 H\n0.899332 0.973142 0.091518 H\n0.399332 0.026858 0.908482 H\n0.629298 0.503053 0.552412 H\n0.129298 0.496947 0.447588 H\n0.129298 0.996947 0.052412 H\n0.629298 0.003053 0.947588 H\n0.241414 0.825790 0.556430 H\n0.741414 0.174210 0.443570 H\n0.741414 0.674210 0.056430 H\n0.241414 0.325790 0.943570 H\n0.353691 0.925862 0.650674 H\n0.853691 0.074138 0.349326 H\n0.853691 0.574138 0.150674 H\n0.353691 0.425862 0.849326 H\n0.269178 0.763881 0.684282 H\n0.769178 0.236119 0.315718 H\n0.769178 0.736119 0.184282 H\n0.269178 0.263881 0.815718 H\n0.603979 0.793544 0.443176 N\n0.103979 0.206456 0.556824 N\n0.103979 0.706456 0.943176 N\n0.603979 0.293544 0.056824 N\n0.751562 0.801932 0.667742 N\n0.251562 0.198068 0.332258 N\n0.251562 0.698068 0.167742 N\n0.751562 0.301932 0.832258 N\n0.540460 0.563966 0.602325 N\n0.040460 0.436034 0.397675 N\n0.040460 0.936034 0.102325 N\n0.540460 0.063966 0.897675 N\n0.338460 0.822435 0.623356 N\n0.838460 0.177565 0.376644 N\n0.838460 0.677565 0.123356 N\n0.338460 0.322435 0.876644 N\n0.575487 0.640989 0.890350 Cl\n0.075487 0.359011 0.109650 Cl\n0.075487 0.859011 0.390350 Cl\n0.575487 0.140989 0.609650 Cl\n0.067752 0.031759 0.831992 Cl\n0.567752 0.968241 0.168008 Cl\n0.567752 0.468241 0.331992 Cl\n0.067752 0.531759 0.668008 Cl\n","nsites":76,"nelements":4,"elements":["Be","H","N","Cl"],"chemical_system":"Be-Cl-H-N","density":1.2890097075084592,"density_atomic":0.09962787025045537,"volume":762.8387499295421,"volume_molar":6.044634643760714,"formula_full":"Be4 H48 N16 Cl8","formula_reduced":"BeH12(N2Cl)2","formula_anonymous":"AB2C4D12","energy":-385.29948623,"energy_per_atom":-5.069730081973685,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-374.61148623,"band_gap":4.5575,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0019543,"is_theoretical":false,"updated_at":"2021-11-28T01:38:30.688000Z","spacegroup":33}]}