# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/db4b68c3-57c8-4d95-84e1-722278865435/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 SiB3 / Imma (74) / materials id 569128](https://mdr.nims.go.jp/datasets/b3cabbec-062d-42ff-b038-11ae1a1721e1) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.159186300000000, 6.272797350000000, 3.101688740000000 ] # a - [ 4.159186300000000, -6.272797350000000, 3.101688740000000 ] # b - [ 4.159186300000000, 6.272797350000000, -3.101688740000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.313248150000000, 0.295193470000000, 0.481945320000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.686751850000000, 0.168697170000000, 0.981945320000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.656451980000000, 0.502238050000000, 0.154213930000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.313248150000000, 0.831302830000000, 0.018054680000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.686751850000000, 0.704806530000000, 0.518054680000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.848024120000000, 0.502238050000000, 0.345786070000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.151975880000000, 0.497761950000000, 0.654213930000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.343548020000000, 0.497761950000000, 0.845786070000000 ] mass: 28.085500 - symbol: B # 9 coordinates: [ 0.797466500000000, 0.223407380000000, 0.574059120000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.389947350000000, 0.113511370000000, 0.498479080000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.884967710000000, 0.108531730000000, 0.998479080000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.610052650000000, 0.886488630000000, 0.501520920000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.202533500000000, 0.776592620000000, 0.425940880000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.610052650000000, 0.108531730000000, 0.723564020000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.655823780000000, 0.329872700000000, 0.677053040000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.152819660000000, 0.978770740000000, 0.822946960000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.847180340000000, 0.021229260000000, 0.177053040000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.850651740000000, 0.776592620000000, 0.074059120000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.884967710000000, 0.886488630000000, 0.776435980000000 ] mass: 10.811000 - symbol: B # 20 coordinates: [ 0.344176220000000, 0.021229260000000, 0.674048920000000 ] mass: 10.811000 - symbol: B # 21 coordinates: [ 0.344176220000000, 0.670127300000000, 0.322946960000000 ] mass: 10.811000 - symbol: B # 22 coordinates: [ 0.389947350000000, 0.891468270000000, 0.276435980000000 ] mass: 10.811000 - symbol: B # 23 coordinates: [ 0.702828210000000, 0.771983860000000, 0.930844350000000 ] mass: 10.811000 - symbol: B # 24 coordinates: [ 0.341139510000000, 0.771983860000000, 0.569155650000000 ] mass: 10.811000 - symbol: B # 25 coordinates: [ 0.152819660000000, 0.329872700000000, 0.174048920000000 ] mass: 10.811000 - symbol: B # 26 coordinates: [ 0.115032290000000, 0.891468270000000, 0.001520920000000 ] mass: 10.811000 - symbol: B # 27 coordinates: [ 0.655823780000000, 0.978770740000000, 0.325951080000000 ] mass: 10.811000 - symbol: B # 28 coordinates: [ 0.297171790000000, 0.228016140000000, 0.069155650000000 ] mass: 10.811000 - symbol: B # 29 coordinates: [ 0.658860490000000, 0.228016140000000, 0.430844350000000 ] mass: 10.811000 - symbol: B # 30 coordinates: [ 0.115032290000000, 0.113511370000000, 0.223564020000000 ] mass: 10.811000 - symbol: B # 31 coordinates: [ 0.149348260000000, 0.223407380000000, 0.925940880000000 ] mass: 10.811000 - symbol: B # 32 coordinates: [ 0.847180340000000, 0.670127300000000, 0.825951080000000 ] mass: 10.811000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.079709254436539, 0.161202506735089 ] # a* - [ 0.120215822022687, 0.000000000000000, 0.161202506735089 ] # b* - [ 0.120215822022687, 0.079709254436539, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.318372600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.545594700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.203377480000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.231945320000000, 0.250000000000000, 0.063248150000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.231945320000000, 0.750000000000000, 0.936751850000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.154213930000000, 0.502238050000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.768054680000000, 0.250000000000000, 0.063248150000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.768054680000000, 0.750000000000000, 0.936751850000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.345786070000000, 0.502238050000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.654213930000000, 0.497761950000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.845786070000000, 0.497761950000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.731945320000000, 0.750000000000000, 0.563248150000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.731945320000000, 0.250000000000000, 0.436751850000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 11 coordinates: [ 0.500000000000000, 0.654213930000000, 0.002238050000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 12 coordinates: [ 0.268054680000000, 0.750000000000000, 0.563248150000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 13 coordinates: [ 0.268054680000000, 0.250000000000000, 0.436751850000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.500000000000000, 0.845786070000000, 0.002238050000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 15 coordinates: [ 0.500000000000000, 0.154213930000000, 0.997761950000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 16 coordinates: [ 0.500000000000000, 0.345786070000000, 0.997761950000000 ] mass: 28.085500 reduced_to: 8 - symbol: B # 17 coordinates: [ 0.000000000000000, 0.574059120000000, 0.223407380000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.111021550000000, 0.387457530000000, 0.002489820000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.111021550000000, 0.887457530000000, 0.997510180000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.888978450000000, 0.612542470000000, 0.997510180000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.000000000000000, 0.425940880000000, 0.776592620000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.111021550000000, 0.612542470000000, 0.997510180000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.175550980000000, 0.501502060000000, 0.154321720000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.324449020000000, 0.498497940000000, 0.654321720000000 ] mass: 10.811000 reduced_to: 24 - symbol: B # 25 coordinates: [ 0.675550980000000, 0.501502060000000, 0.345678280000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.000000000000000, 0.074059120000000, 0.776592620000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.888978450000000, 0.887457530000000, 0.997510180000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.175550980000000, 0.498497940000000, 0.845678280000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.824449020000000, 0.498497940000000, 0.845678280000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.888978450000000, 0.387457530000000, 0.002489820000000 ] mass: 10.811000 reduced_to: 30 - symbol: B # 31 coordinates: [ 0.000000000000000, 0.930844350000000, 0.771983860000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.000000000000000, 0.569155650000000, 0.771983860000000 ] mass: 10.811000 reduced_to: 32 - symbol: B # 33 coordinates: [ 0.675550980000000, 0.498497940000000, 0.654321720000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.888978450000000, 0.112542470000000, 0.002489820000000 ] mass: 10.811000 reduced_to: 34 - symbol: B # 35 coordinates: [ 0.824449020000000, 0.501502060000000, 0.154321720000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 36 coordinates: [ 0.000000000000000, 0.069155650000000, 0.228016140000000 ] mass: 10.811000 reduced_to: 36 - symbol: B # 37 coordinates: [ 0.000000000000000, 0.430844350000000, 0.228016140000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.111021550000000, 0.112542470000000, 0.002489820000000 ] mass: 10.811000 reduced_to: 38 - symbol: B # 39 coordinates: [ 0.000000000000000, 0.925940880000000, 0.223407380000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 40 coordinates: [ 0.324449020000000, 0.501502060000000, 0.345678280000000 ] mass: 10.811000 reduced_to: 40 - symbol: B # 41 coordinates: [ 0.500000000000000, 0.074059120000000, 0.723407380000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 42 coordinates: [ 0.611021550000000, 0.887457530000000, 0.502489820000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 43 coordinates: [ 0.611021550000000, 0.387457530000000, 0.497510180000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 44 coordinates: [ 0.388978450000000, 0.112542470000000, 0.497510180000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 45 coordinates: [ 0.500000000000000, 0.925940880000000, 0.276592620000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 46 coordinates: [ 0.611021550000000, 0.112542470000000, 0.497510180000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 47 coordinates: [ 0.675550980000000, 0.001502060000000, 0.654321720000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 48 coordinates: [ 0.824449020000000, 0.998497940000000, 0.154321720000000 ] mass: 10.811000 reduced_to: 24 - symbol: B # 49 coordinates: [ 0.175550980000000, 0.001502060000000, 0.845678280000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 50 coordinates: [ 0.500000000000000, 0.574059120000000, 0.276592620000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 51 coordinates: [ 0.388978450000000, 0.387457530000000, 0.497510180000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 52 coordinates: [ 0.675550980000000, 0.998497940000000, 0.345678280000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 53 coordinates: [ 0.324449020000000, 0.998497940000000, 0.345678280000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 54 coordinates: [ 0.388978450000000, 0.887457530000000, 0.502489820000000 ] mass: 10.811000 reduced_to: 30 - symbol: B # 55 coordinates: [ 0.500000000000000, 0.430844350000000, 0.271983860000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 56 coordinates: [ 0.500000000000000, 0.069155650000000, 0.271983860000000 ] mass: 10.811000 reduced_to: 32 - symbol: B # 57 coordinates: [ 0.175550980000000, 0.998497940000000, 0.154321720000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 58 coordinates: [ 0.388978450000000, 0.612542470000000, 0.502489820000000 ] mass: 10.811000 reduced_to: 34 - symbol: B # 59 coordinates: [ 0.324449020000000, 0.001502060000000, 0.654321720000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 60 coordinates: [ 0.500000000000000, 0.569155650000000, 0.728016140000000 ] mass: 10.811000 reduced_to: 36 - symbol: B # 61 coordinates: [ 0.500000000000000, 0.930844350000000, 0.728016140000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 62 coordinates: [ 0.611021550000000, 0.612542470000000, 0.502489820000000 ] mass: 10.811000 reduced_to: 38 - symbol: B # 63 coordinates: [ 0.500000000000000, 0.425940880000000, 0.723407380000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 64 coordinates: [ 0.824449020000000, 0.001502060000000, 0.845678280000000 ] mass: 10.811000 reduced_to: 40supercell: lattice: - [ 8.318372600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.545594700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.406754960000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.231945320000000, 0.250000000000000, 0.031624075000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.231945320000000, 0.250000000000000, 0.531624075000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.231945320000000, 0.750000000000000, 0.468375925000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.231945320000000, 0.750000000000000, 0.968375925000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.154213930000000, 0.251119025000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.154213930000000, 0.751119025000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.768054680000000, 0.250000000000000, 0.031624075000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.768054680000000, 0.250000000000000, 0.531624075000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.768054680000000, 0.750000000000000, 0.468375925000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.768054680000000, 0.750000000000000, 0.968375925000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.345786070000000, 0.251119025000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.345786070000000, 0.751119025000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.654213930000000, 0.248880975000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.654213930000000, 0.748880975000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.845786070000000, 0.248880975000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.845786070000000, 0.748880975000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.731945320000000, 0.750000000000000, 0.281624075000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.731945320000000, 0.750000000000000, 0.781624075000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.731945320000000, 0.250000000000000, 0.218375925000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 20 coordinates: [ 0.731945320000000, 0.250000000000000, 0.718375925000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 21 coordinates: [ 0.500000000000000, 0.654213930000000, 0.001119025000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.654213930000000, 0.501119025000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 23 coordinates: [ 0.268054680000000, 0.750000000000000, 0.281624075000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 24 coordinates: [ 0.268054680000000, 0.750000000000000, 0.781624075000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 25 coordinates: [ 0.268054680000000, 0.250000000000000, 0.218375925000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 26 coordinates: [ 0.268054680000000, 0.250000000000000, 0.718375925000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 27 coordinates: [ 0.500000000000000, 0.845786070000000, 0.001119025000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.845786070000000, 0.501119025000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 29 coordinates: [ 0.500000000000000, 0.154213930000000, 0.498880975000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 30 coordinates: [ 0.500000000000000, 0.154213930000000, 0.998880975000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 31 coordinates: [ 0.500000000000000, 0.345786070000000, 0.498880975000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 32 coordinates: [ 0.500000000000000, 0.345786070000000, 0.998880975000000 ] mass: 28.085500 reduced_to: 15 - symbol: B # 33 coordinates: [ 0.000000000000000, 0.574059120000000, 0.111703690000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.000000000000000, 0.574059120000000, 0.611703690000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.111021550000000, 0.387457530000000, 0.001244910000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 36 coordinates: [ 0.111021550000000, 0.387457530000000, 0.501244910000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 37 coordinates: [ 0.111021550000000, 0.887457530000000, 0.498755090000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.111021550000000, 0.887457530000000, 0.998755090000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.888978450000000, 0.612542470000000, 0.498755090000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 40 coordinates: [ 0.888978450000000, 0.612542470000000, 0.998755090000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 41 coordinates: [ 0.000000000000000, 0.425940880000000, 0.388296310000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.000000000000000, 0.425940880000000, 0.888296310000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 43 coordinates: [ 0.111021550000000, 0.612542470000000, 0.498755090000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 44 coordinates: [ 0.111021550000000, 0.612542470000000, 0.998755090000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 45 coordinates: [ 0.175550980000000, 0.501502060000000, 0.077160860000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 46 coordinates: [ 0.175550980000000, 0.501502060000000, 0.577160860000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 47 coordinates: [ 0.324449020000000, 0.498497940000000, 0.327160860000000 ] mass: 10.811000 reduced_to: 47 - symbol: B # 48 coordinates: [ 0.324449020000000, 0.498497940000000, 0.827160860000000 ] mass: 10.811000 reduced_to: 47 - symbol: B # 49 coordinates: [ 0.675550980000000, 0.501502060000000, 0.172839140000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 50 coordinates: [ 0.675550980000000, 0.501502060000000, 0.672839140000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 51 coordinates: [ 0.000000000000000, 0.074059120000000, 0.388296310000000 ] mass: 10.811000 reduced_to: 51 - symbol: B # 52 coordinates: [ 0.000000000000000, 0.074059120000000, 0.888296310000000 ] mass: 10.811000 reduced_to: 51 - symbol: B # 53 coordinates: [ 0.888978450000000, 0.887457530000000, 0.498755090000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 54 coordinates: [ 0.888978450000000, 0.887457530000000, 0.998755090000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 55 coordinates: [ 0.175550980000000, 0.498497940000000, 0.422839140000000 ] mass: 10.811000 reduced_to: 55 - symbol: B # 56 coordinates: [ 0.175550980000000, 0.498497940000000, 0.922839140000000 ] mass: 10.811000 reduced_to: 55 - symbol: B # 57 coordinates: [ 0.824449020000000, 0.498497940000000, 0.422839140000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 58 coordinates: [ 0.824449020000000, 0.498497940000000, 0.922839140000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 59 coordinates: [ 0.888978450000000, 0.387457530000000, 0.001244910000000 ] mass: 10.811000 reduced_to: 59 - symbol: B # 60 coordinates: [ 0.888978450000000, 0.387457530000000, 0.501244910000000 ] mass: 10.811000 reduced_to: 59 - symbol: B # 61 coordinates: [ 0.000000000000000, 0.930844350000000, 0.385991930000000 ] mass: 10.811000 reduced_to: 61 - 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