# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1039fccd-6f84-4edb-809f-7213ae45852f/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Ba7Cu3H17 / P31c (159) / materials id 707874](https://mdr.nims.go.jp/datasets/474cc37b-0554-4391-bfc7-aaf6fabf1249) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P31c" number: 159 Hall_symbol: "P 3 -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.571275229999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.785637620000000, 10.021018310000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.429929850000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.728680420000000, 0.852694720000000, 0.326098500000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.124014310000000, 0.271319580000000, 0.326098500000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.147305280000000, 0.875985690000000, 0.326098500000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.271319580000000, 0.124014310000000, 0.826098500000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.875985690000000, 0.147305280000000, 0.826098500000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.852694720000000, 0.728680420000000, 0.826098500000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.896994640000000, 0.441467560000000, 0.471655250000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.544472920000000, 0.103005360000000, 0.471655250000000 ] mass: 137.327000 - symbol: Ba # 9 coordinates: [ 0.558532440000000, 0.455527080000000, 0.471655250000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.103005360000000, 0.544472920000000, 0.971655250000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.455527080000000, 0.558532440000000, 0.971655250000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.441467560000000, 0.896994640000000, 0.971655250000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.492873130000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.992873130000000 ] mass: 137.327000 - symbol: Cu # 15 coordinates: [ 0.818514930000000, 0.160782750000000, 0.237181300000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.342267810000000, 0.181485070000000, 0.237181300000000 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.839217250000000, 0.657732190000000, 0.237181300000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.181485070000000, 0.342267810000000, 0.737181300000000 ] mass: 63.546000 - symbol: Cu # 19 coordinates: [ 0.657732190000000, 0.839217250000000, 0.737181300000000 ] mass: 63.546000 - symbol: Cu # 20 coordinates: [ 0.160782750000000, 0.818514930000000, 0.737181300000000 ] mass: 63.546000 - symbol: H # 21 coordinates: [ 0.669741280000000, 0.075007710000000, 0.153808880000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.405266430000000, 0.330258720000000, 0.153808880000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.924992290000000, 0.594733570000000, 0.153808880000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.330258720000000, 0.405266430000000, 0.653808880000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.594733570000000, 0.924992290000000, 0.653808880000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.075007710000000, 0.669741280000000, 0.653808880000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.823587070000000, 0.169422700000000, 0.456105830000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.345835640000000, 0.176412930000000, 0.456105830000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.830577300000000, 0.654164360000000, 0.456105830000000 ] mass: 1.007940 - symbol: H # 30 coordinates: [ 0.176412930000000, 0.345835640000000, 0.956105830000000 ] mass: 1.007940 - symbol: H # 31 coordinates: [ 0.654164360000000, 0.830577300000000, 0.956105830000000 ] mass: 1.007940 - symbol: H # 32 coordinates: [ 0.169422700000000, 0.823587070000000, 0.956105830000000 ] mass: 1.007940 - symbol: H # 33 coordinates: [ 0.902682130000000, 0.308523670000000, 0.147925790000000 ] mass: 1.007940 - symbol: H # 34 coordinates: [ 0.405841550000000, 0.097317870000000, 0.147925790000000 ] mass: 1.007940 - symbol: H # 35 coordinates: [ 0.691476330000000, 0.594158450000000, 0.147925790000000 ] mass: 1.007940 - symbol: H # 36 coordinates: [ 0.097317870000000, 0.405841550000000, 0.647925790000000 ] mass: 1.007940 - symbol: H # 37 coordinates: [ 0.594158450000000, 0.691476330000000, 0.647925790000000 ] mass: 1.007940 - symbol: H # 38 coordinates: [ 0.308523670000000, 0.902682130000000, 0.647925790000000 ] mass: 1.007940 - symbol: H # 39 coordinates: [ 0.901447910000000, 0.086756250000000, 0.170541240000000 ] mass: 1.007940 - symbol: H # 40 coordinates: [ 0.185308340000000, 0.098552090000000, 0.170541240000000 ] mass: 1.007940 - symbol: H # 41 coordinates: [ 0.913243750000000, 0.814691660000000, 0.170541240000000 ] mass: 1.007940 - symbol: H # 42 coordinates: [ 0.098552090000000, 0.185308340000000, 0.670541240000000 ] mass: 1.007940 - symbol: H # 43 coordinates: [ 0.814691660000000, 0.913243750000000, 0.670541240000000 ] mass: 1.007940 - symbol: H # 44 coordinates: [ 0.086756250000000, 0.901447910000000, 0.670541240000000 ] mass: 1.007940 - symbol: H # 45 coordinates: [ 0.502924760000000, 0.627551510000000, 0.311097770000000 ] mass: 1.007940 - symbol: H # 46 coordinates: [ 0.124626760000000, 0.497075240000000, 0.311097770000000 ] mass: 1.007940 - symbol: H # 47 coordinates: [ 0.372448490000000, 0.875373240000000, 0.311097770000000 ] mass: 1.007940 - symbol: H # 48 coordinates: [ 0.497075240000000, 0.124626760000000, 0.811097770000000 ] mass: 1.007940 - symbol: H # 49 coordinates: [ 0.875373240000000, 0.372448490000000, 0.811097770000000 ] mass: 1.007940 - symbol: H # 50 coordinates: [ 0.627551510000000, 0.502924760000000, 0.811097770000000 ] mass: 1.007940 - symbol: H # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.827274630000000 ] mass: 1.007940 - symbol: H # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.327274630000000 ] mass: 1.007940 - symbol: H # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.134992820000000 ] mass: 1.007940 - symbol: H # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.634992820000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.086420898312692, 0.049895128914509, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.099790257742778, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134590772751374 ] # c*unit_cell: lattice: - [ 11.571275229999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.785637620000000, 10.021018310000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.429929850000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.728680420000000, 0.852694720000000, 0.326098500000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.124014310000000, 0.271319580000000, 0.326098500000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.147305280000000, 0.875985690000000, 0.326098500000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.271319580000000, 0.124014310000000, 0.826098500000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.875985690000000, 0.147305280000000, 0.826098500000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.852694720000000, 0.728680420000000, 0.826098500000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.896994640000000, 0.441467560000000, 0.471655250000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.544472920000000, 0.103005360000000, 0.471655250000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.558532440000000, 0.455527080000000, 0.471655250000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.103005360000000, 0.544472920000000, 0.971655250000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.455527080000000, 0.558532440000000, 0.971655250000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.441467560000000, 0.896994640000000, 0.971655250000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.492873130000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.992873130000000 ] mass: 137.327000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.818514930000000, 0.160782750000000, 0.237181300000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.342267810000000, 0.181485070000000, 0.237181300000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.839217250000000, 0.657732190000000, 0.237181300000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.181485070000000, 0.342267810000000, 0.737181300000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.657732190000000, 0.839217250000000, 0.737181300000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.160782750000000, 0.818514930000000, 0.737181300000000 ] mass: 63.546000 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.669741280000000, 0.075007710000000, 0.153808880000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.405266430000000, 0.330258720000000, 0.153808880000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.924992290000000, 0.594733570000000, 0.153808880000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.330258720000000, 0.405266430000000, 0.653808880000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.594733570000000, 0.924992290000000, 0.653808880000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.075007710000000, 0.669741280000000, 0.653808880000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.823587070000000, 0.169422700000000, 0.456105830000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.345835640000000, 0.176412930000000, 0.456105830000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.830577300000000, 0.654164360000000, 0.456105830000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.176412930000000, 0.345835640000000, 0.956105830000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.654164360000000, 0.830577300000000, 0.956105830000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.169422700000000, 0.823587070000000, 0.956105830000000 ] mass: 1.007940 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.902682130000000, 0.308523670000000, 0.147925790000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.405841550000000, 0.097317870000000, 0.147925790000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.691476330000000, 0.594158450000000, 0.147925790000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.097317870000000, 0.405841550000000, 0.647925790000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 37 coordinates: [ 0.594158450000000, 0.691476330000000, 0.647925790000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.308523670000000, 0.902682130000000, 0.647925790000000 ] mass: 1.007940 reduced_to: 38 - symbol: H # 39 coordinates: [ 0.901447910000000, 0.086756250000000, 0.170541240000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.185308340000000, 0.098552090000000, 0.170541240000000 ] mass: 1.007940 reduced_to: 40 - symbol: H # 41 coordinates: [ 0.913243750000000, 0.814691660000000, 0.170541240000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.098552090000000, 0.185308340000000, 0.670541240000000 ] mass: 1.007940 reduced_to: 42 - symbol: H # 43 coordinates: [ 0.814691660000000, 0.913243750000000, 0.670541240000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.086756250000000, 0.901447910000000, 0.670541240000000 ] mass: 1.007940 reduced_to: 44 - symbol: H # 45 coordinates: [ 0.502924760000000, 0.627551510000000, 0.311097770000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.124626760000000, 0.497075240000000, 0.311097770000000 ] mass: 1.007940 reduced_to: 46 - symbol: H # 47 coordinates: [ 0.372448490000000, 0.875373240000000, 0.311097770000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 48 coordinates: [ 0.497075240000000, 0.124626760000000, 0.811097770000000 ] mass: 1.007940 reduced_to: 48 - symbol: H # 49 coordinates: [ 0.875373240000000, 0.372448490000000, 0.811097770000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.627551510000000, 0.502924760000000, 0.811097770000000 ] mass: 1.007940 reduced_to: 50 - symbol: H # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.827274630000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.327274630000000 ] mass: 1.007940 reduced_to: 52 - symbol: H # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.134992820000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.634992820000000 ] mass: 1.007940 reduced_to: 54supercell: lattice: - [ 11.571275229999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.785637620000000, 10.021018310000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.859859699999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.728680420000000, 0.852694720000000, 0.163049250000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.728680420000000, 0.852694720000000, 0.663049250000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.124014310000000, 0.271319580000000, 0.163049250000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.124014310000000, 0.271319580000000, 0.663049250000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.147305280000000, 0.875985690000000, 0.163049250000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.147305280000000, 0.875985690000000, 0.663049250000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.271319580000000, 0.124014310000000, 0.413049250000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.271319580000000, 0.124014310000000, 0.913049250000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.875985690000000, 0.147305280000000, 0.413049250000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.875985690000000, 0.147305280000000, 0.913049250000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.852694720000000, 0.728680420000000, 0.413049250000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.852694720000000, 0.728680420000000, 0.913049250000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 13 coordinates: [ 0.896994640000000, 0.441467560000000, 0.235827625000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.896994640000000, 0.441467560000000, 0.735827625000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.544472920000000, 0.103005360000000, 0.235827625000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.544472920000000, 0.103005360000000, 0.735827625000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 17 coordinates: [ 0.558532440000000, 0.455527080000000, 0.235827625000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.558532440000000, 0.455527080000000, 0.735827625000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.103005360000000, 0.544472920000000, 0.485827625000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.103005360000000, 0.544472920000000, 0.985827625000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 21 coordinates: [ 0.455527080000000, 0.558532440000000, 0.485827625000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.455527080000000, 0.558532440000000, 0.985827625000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.441467560000000, 0.896994640000000, 0.485827625000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.441467560000000, 0.896994640000000, 0.985827625000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.246436565000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.746436565000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.496436565000000 ] mass: 137.327000 reduced_to: 27 - symbol: Ba # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.996436565000000 ] mass: 137.327000 reduced_to: 27 - symbol: Cu # 29 coordinates: [ 0.818514930000000, 0.160782750000000, 0.118590650000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.818514930000000, 0.160782750000000, 0.618590650000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.342267810000000, 0.181485070000000, 0.118590650000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.342267810000000, 0.181485070000000, 0.618590650000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.839217250000000, 0.657732190000000, 0.118590650000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.839217250000000, 0.657732190000000, 0.618590650000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.181485070000000, 0.342267810000000, 0.368590650000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 36 coordinates: [ 0.181485070000000, 0.342267810000000, 0.868590650000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 37 coordinates: [ 0.657732190000000, 0.839217250000000, 0.368590650000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.657732190000000, 0.839217250000000, 0.868590650000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.160782750000000, 0.818514930000000, 0.368590650000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 40 coordinates: [ 0.160782750000000, 0.818514930000000, 0.868590650000000 ] mass: 63.546000 reduced_to: 39 - symbol: H # 41 coordinates: [ 0.669741280000000, 0.075007710000000, 0.076904440000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.669741280000000, 0.075007710000000, 0.576904440000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.405266430000000, 0.330258720000000, 0.076904440000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.405266430000000, 0.330258720000000, 0.576904440000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.924992290000000, 0.594733570000000, 0.076904440000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.924992290000000, 0.594733570000000, 0.576904440000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.330258720000000, 0.405266430000000, 0.326904440000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 48 coordinates: [ 0.330258720000000, 0.405266430000000, 0.826904440000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 49 coordinates: [ 0.594733570000000, 0.924992290000000, 0.326904440000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.594733570000000, 0.924992290000000, 0.826904440000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.075007710000000, 0.669741280000000, 0.326904440000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 52 coordinates: [ 0.075007710000000, 0.669741280000000, 0.826904440000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 53 coordinates: [ 0.823587070000000, 0.169422700000000, 0.228052915000000 ] mass: 1.007940 reduced_to: 53 - 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