# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3051d8f-4eb4-4465-adce-33fa41e0185d/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 Na5Cu(HO2)2 / Pnma (62) / materials id 757878](https://mdr.nims.go.jp/datasets/679b92b9-373d-4d7f-b542-9d05384b43ed) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.989342950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.779195780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.887579810000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.559593780000000, 0.250000000000000, 0.042355240000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.573555650000000, 0.750000000000000, 0.203308020000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.583407100000000, 0.750000000000000, 0.727993240000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.747791360000000, 0.004741710000000, 0.360133180000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.747791360000000, 0.495258290000000, 0.360133180000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.752208640000000, 0.504741710000000, 0.860133180000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.752208640000000, 0.995258290000000, 0.860133180000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.916592900000000, 0.250000000000000, 0.227993240000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.926444350000000, 0.250000000000000, 0.703308020000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.940406220000000, 0.750000000000000, 0.542355240000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.059593780000000, 0.250000000000000, 0.457644760000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.073555650000000, 0.750000000000000, 0.296691980000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.083407100000000, 0.750000000000000, 0.772006760000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.247791360000000, 0.004741710000000, 0.139866820000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.247791360000000, 0.495258290000000, 0.139866820000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.252208640000000, 0.504741710000000, 0.639866820000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.252208640000000, 0.995258290000000, 0.639866820000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.416592900000000, 0.250000000000000, 0.272006760000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.426444350000000, 0.250000000000000, 0.796691980000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.440406220000000, 0.750000000000000, 0.957644760000000 ] mass: 22.989769 - symbol: Cu # 21 coordinates: [ 0.506797690000000, 0.250000000000000, 0.524408860000000 ] mass: 63.546000 - symbol: Cu # 22 coordinates: [ 0.993202310000000, 0.750000000000000, 0.024408860000000 ] mass: 63.546000 - symbol: Cu # 23 coordinates: [ 0.006797690000000, 0.250000000000000, 0.975591140000000 ] mass: 63.546000 - symbol: Cu # 24 coordinates: [ 0.493202310000000, 0.750000000000000, 0.475591140000000 ] mass: 63.546000 - symbol: H # 25 coordinates: [ 0.748224440000000, 0.001207970000000, 0.119350210000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.748224440000000, 0.498792030000000, 0.119350210000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.751775560000000, 0.501207970000000, 0.619350210000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.751775560000000, 0.998792030000000, 0.619350210000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.248224440000000, 0.001207970000000, 0.380649790000000 ] mass: 1.007940 - symbol: H # 30 coordinates: [ 0.248224440000000, 0.498792030000000, 0.380649790000000 ] mass: 1.007940 - symbol: H # 31 coordinates: [ 0.251775560000000, 0.501207970000000, 0.880649790000000 ] mass: 1.007940 - symbol: H # 32 coordinates: [ 0.251775560000000, 0.998792030000000, 0.880649790000000 ] mass: 1.007940 - symbol: O # 33 coordinates: [ 0.638385520000000, 0.045029290000000, 0.171362920000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.638385520000000, 0.454970710000000, 0.171362920000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.698637720000000, 0.250000000000000, 0.410406330000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.725507750000000, 0.750000000000000, 0.378741020000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.774492250000000, 0.250000000000000, 0.878741020000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.801362280000000, 0.750000000000000, 0.910406330000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.861614480000000, 0.545029290000000, 0.671362920000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.861614480000000, 0.954970710000000, 0.671362920000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.138385520000000, 0.454970710000000, 0.328637080000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.138385520000000, 0.045029290000000, 0.328637080000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.198637720000000, 0.250000000000000, 0.089593670000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.225507750000000, 0.750000000000000, 0.121258980000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.274492250000000, 0.250000000000000, 0.621258980000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.301362280000000, 0.750000000000000, 0.589593670000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.361614480000000, 0.545029290000000, 0.828637080000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.361614480000000, 0.954970710000000, 0.828637080000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.166963222568512, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.113905649795180, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.084121412094225 ] # c*unit_cell: lattice: - [ 5.989342950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.779195780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.887579810000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.559593780000000, 0.250000000000000, 0.042355240000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.573555650000000, 0.750000000000000, 0.203308020000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.583407100000000, 0.750000000000000, 0.727993240000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.747791360000000, 0.004741710000000, 0.360133180000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.747791360000000, 0.495258290000000, 0.360133180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.752208640000000, 0.504741710000000, 0.860133180000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.752208640000000, 0.995258290000000, 0.860133180000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.916592900000000, 0.250000000000000, 0.227993240000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.926444350000000, 0.250000000000000, 0.703308020000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.940406220000000, 0.750000000000000, 0.542355240000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.059593780000000, 0.250000000000000, 0.457644760000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.073555650000000, 0.750000000000000, 0.296691980000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.083407100000000, 0.750000000000000, 0.772006760000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.247791360000000, 0.004741710000000, 0.139866820000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.247791360000000, 0.495258290000000, 0.139866820000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.252208640000000, 0.504741710000000, 0.639866820000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.252208640000000, 0.995258290000000, 0.639866820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.416592900000000, 0.250000000000000, 0.272006760000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.426444350000000, 0.250000000000000, 0.796691980000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.440406220000000, 0.750000000000000, 0.957644760000000 ] mass: 22.989769 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.506797690000000, 0.250000000000000, 0.524408860000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.993202310000000, 0.750000000000000, 0.024408860000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 23 coordinates: [ 0.006797690000000, 0.250000000000000, 0.975591140000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 24 coordinates: [ 0.493202310000000, 0.750000000000000, 0.475591140000000 ] mass: 63.546000 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.748224440000000, 0.001207970000000, 0.119350210000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.748224440000000, 0.498792030000000, 0.119350210000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.751775560000000, 0.501207970000000, 0.619350210000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.751775560000000, 0.998792030000000, 0.619350210000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.248224440000000, 0.001207970000000, 0.380649790000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.248224440000000, 0.498792030000000, 0.380649790000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.251775560000000, 0.501207970000000, 0.880649790000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.251775560000000, 0.998792030000000, 0.880649790000000 ] mass: 1.007940 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.638385520000000, 0.045029290000000, 0.171362920000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.638385520000000, 0.454970710000000, 0.171362920000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.698637720000000, 0.250000000000000, 0.410406330000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.725507750000000, 0.750000000000000, 0.378741020000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.774492250000000, 0.250000000000000, 0.878741020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.801362280000000, 0.750000000000000, 0.910406330000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.861614480000000, 0.545029290000000, 0.671362920000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.861614480000000, 0.954970710000000, 0.671362920000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.138385520000000, 0.454970710000000, 0.328637080000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.138385520000000, 0.045029290000000, 0.328637080000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.198637720000000, 0.250000000000000, 0.089593670000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.225507750000000, 0.750000000000000, 0.121258980000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.274492250000000, 0.250000000000000, 0.621258980000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.301362280000000, 0.750000000000000, 0.589593670000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.361614480000000, 0.545029290000000, 0.828637080000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.361614480000000, 0.954970710000000, 0.828637080000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 11.978685900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.779195780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.887579810000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.279796890000000, 0.250000000000000, 0.042355240000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.779796890000000, 0.250000000000000, 0.042355240000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.286777825000000, 0.750000000000000, 0.203308020000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.786777825000000, 0.750000000000000, 0.203308020000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.291703550000000, 0.750000000000000, 0.727993240000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.791703550000000, 0.750000000000000, 0.727993240000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.373895680000000, 0.004741710000000, 0.360133180000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.873895680000000, 0.004741710000000, 0.360133180000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.373895680000000, 0.495258290000000, 0.360133180000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.873895680000000, 0.495258290000000, 0.360133180000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.376104320000000, 0.504741710000000, 0.860133180000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.876104320000000, 0.504741710000000, 0.860133180000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.376104320000000, 0.995258290000000, 0.860133180000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.876104320000000, 0.995258290000000, 0.860133180000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.458296450000000, 0.250000000000000, 0.227993240000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.958296450000000, 0.250000000000000, 0.227993240000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.463222175000000, 0.250000000000000, 0.703308020000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.963222175000000, 0.250000000000000, 0.703308020000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.470203110000000, 0.750000000000000, 0.542355240000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.970203110000000, 0.750000000000000, 0.542355240000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.029796890000000, 0.250000000000000, 0.457644760000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.529796890000000, 0.250000000000000, 0.457644760000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.036777825000000, 0.750000000000000, 0.296691980000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.536777825000000, 0.750000000000000, 0.296691980000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.041703550000000, 0.750000000000000, 0.772006760000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.541703550000000, 0.750000000000000, 0.772006760000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.123895680000000, 0.004741710000000, 0.139866820000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.623895680000000, 0.004741710000000, 0.139866820000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 29 coordinates: [ 0.123895680000000, 0.495258290000000, 0.139866820000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.623895680000000, 0.495258290000000, 0.139866820000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.126104320000000, 0.504741710000000, 0.639866820000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.626104320000000, 0.504741710000000, 0.639866820000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.126104320000000, 0.995258290000000, 0.639866820000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.626104320000000, 0.995258290000000, 0.639866820000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.208296450000000, 0.250000000000000, 0.272006760000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 36 coordinates: [ 0.708296450000000, 0.250000000000000, 0.272006760000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 37 coordinates: [ 0.213222175000000, 0.250000000000000, 0.796691980000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.713222175000000, 0.250000000000000, 0.796691980000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.220203110000000, 0.750000000000000, 0.957644760000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 40 coordinates: [ 0.720203110000000, 0.750000000000000, 0.957644760000000 ] mass: 22.989769 reduced_to: 39 - symbol: Cu # 41 coordinates: [ 0.253398845000000, 0.250000000000000, 0.524408860000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.753398845000000, 0.250000000000000, 0.524408860000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.496601155000000, 0.750000000000000, 0.024408860000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.996601155000000, 0.750000000000000, 0.024408860000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.003398845000000, 0.250000000000000, 0.975591140000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.503398845000000, 0.250000000000000, 0.975591140000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.246601155000000, 0.750000000000000, 0.475591140000000 ] mass: 63.546000 reduced_to: 47 - symbol: Cu # 48 coordinates: [ 0.746601155000000, 0.750000000000000, 0.475591140000000 ] mass: 63.546000 reduced_to: 47 - symbol: H # 49 coordinates: [ 0.374112220000000, 0.001207970000000, 0.119350210000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.874112220000000, 0.001207970000000, 0.119350210000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.374112220000000, 0.498792030000000, 0.119350210000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 52 coordinates: [ 0.874112220000000, 0.498792030000000, 0.119350210000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 53 coordinates: [ 0.375887780000000, 0.501207970000000, 0.619350210000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.875887780000000, 0.501207970000000, 0.619350210000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.375887780000000, 0.998792030000000, 0.619350210000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.875887780000000, 0.998792030000000, 0.619350210000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.124112220000000, 0.001207970000000, 0.380649790000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.624112220000000, 0.001207970000000, 0.380649790000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.124112220000000, 0.498792030000000, 0.380649790000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 60 coordinates: [ 0.624112220000000, 0.498792030000000, 0.380649790000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 61 coordinates: [ 0.125887780000000, 0.501207970000000, 0.880649790000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.625887780000000, 0.501207970000000, 0.880649790000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.125887780000000, 0.998792030000000, 0.880649790000000 ] mass: 1.007940 reduced_to: 63 - symbol: H # 64 coordinates: [ 0.625887780000000, 0.998792030000000, 0.880649790000000 ] mass: 1.007940 reduced_to: 63 - 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