# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/583db853-1225-4d39-a5a3-8b2745dec0e6/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 Cd2H2SO6 / P2_1/c (14) / materials id 558011](https://mdr.nims.go.jp/datasets/a9b100e9-e8b5-4179-8919-e94036c5cb2c)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.002962530000000,     0.000000000000000,    -0.033849830000000 ] # a  - [     0.000000000000000,     7.493852190000000,     0.000000000000000 ] # b  - [    -5.723808090000000,     0.000000000000000,     9.924628119999999 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.348335360000000,  0.460641620000000,  0.333607580000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.825627720000000,  0.837800840000000,  0.502940830000000 ]    mass: 112.411000  - symbol: Cd # 3    coordinates: [  0.174372280000000,  0.162199160000000,  0.497059170000000 ]    mass: 112.411000  - symbol: Cd # 4    coordinates: [  0.825627720000000,  0.662199160000000,  0.002940830000000 ]    mass: 112.411000  - symbol: Cd # 5    coordinates: [  0.651664640000000,  0.960641620000000,  0.166392420000000 ]    mass: 112.411000  - symbol: Cd # 6    coordinates: [  0.651664640000000,  0.539358380000000,  0.666392420000000 ]    mass: 112.411000  - symbol: Cd # 7    coordinates: [  0.348335360000000,  0.039358380000000,  0.833607580000000 ]    mass: 112.411000  - symbol: Cd # 8    coordinates: [  0.174372280000000,  0.337800840000000,  0.997059170000000 ]    mass: 112.411000  - symbol: H  # 9    coordinates: [  0.740142980000000,  0.318723300000000,  0.862783310000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.740142980000000,  0.181276700000000,  0.362783310000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.420398160000000,  0.709933370000000,  0.948297920000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.579601840000000,  0.290066630000000,  0.051702080000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.420398160000000,  0.790066630000000,  0.448297920000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.579601840000000,  0.209933370000000,  0.551702080000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.259857020000000,  0.818723300000000,  0.637216690000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.259857020000000,  0.681276700000000,  0.137216690000000 ]    mass: 1.007940  - symbol: S  # 17    coordinates: [  0.190733930000000,  0.496127770000000,  0.717612070000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.809266070000000,  0.996127770000000,  0.782387930000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.190733930000000,  0.003872230000000,  0.217612070000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.809266070000000,  0.503872230000000,  0.282387930000000 ]    mass: 32.065000  - symbol: O  # 21    coordinates: [  0.338054160000000,  0.599621910000000,  0.684467990000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.470937240000000,  0.308513550000000,  0.526254640000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.338054160000000,  0.900378090000000,  0.184467990000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.738897960000000,  0.020988320000000,  0.637503170000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.529062760000000,  0.808513550000000,  0.973745360000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.821363100000000,  0.432040310000000,  0.873507600000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.178636900000000,  0.567959690000000,  0.126492400000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.261102040000000,  0.979011680000000,  0.362496830000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.529062760000000,  0.691486450000000,  0.473745360000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.799487970000000,  0.697579290000000,  0.308786600000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.261102040000000,  0.520988320000000,  0.862496830000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.821363100000000,  0.067959690000000,  0.373507600000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.661945840000000,  0.099621910000000,  0.815532010000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.178636900000000,  0.932040310000000,  0.626492400000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.200512030000000,  0.197579290000000,  0.191213400000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.738897960000000,  0.479011680000000,  0.137503170000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.040345990000000,  0.438497680000000,  0.369132240000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.959654010000000,  0.938497680000000,  0.130867760000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.661945840000000,  0.400378090000000,  0.315532010000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.200512030000000,  0.302420710000000,  0.691213400000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.470937240000000,  0.191486450000000,  0.026254640000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.040345990000000,  0.061502320000000,  0.869132240000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.959654010000000,  0.561502320000000,  0.630867760000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.799487970000000,  0.802420710000000,  0.808786600000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.143195895353778,     0.000000000000000,     0.082585041411179 ] # a*  - [     0.000000000000000,     0.133442717396325,     0.000000000000000 ] # b*  - [     0.000488396810018,     0.000000000000000,     0.101041114839506 ] # c*unit_cell:  lattice:  - [     7.002962530000000,     0.000000000000000,    -0.033849830000000 ] # a  - [     0.000000000000000,     7.493852190000000,     0.000000000000000 ] # b  - [    -5.723808090000000,     0.000000000000000,     9.924628119999999 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.348335360000000,  0.460641620000000,  0.333607580000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.825627720000000,  0.837800840000000,  0.502940830000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.174372280000000,  0.162199160000000,  0.497059170000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.825627720000000,  0.662199160000000,  0.002940830000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Cd # 5    coordinates: [  0.651664640000000,  0.960641620000000,  0.166392420000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.651664640000000,  0.539358380000000,  0.666392420000000 ]    mass: 112.411000    reduced_to: 6  - symbol: Cd # 7    coordinates: [  0.348335360000000,  0.039358380000000,  0.833607580000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 8    coordinates: [  0.174372280000000,  0.337800840000000,  0.997059170000000 ]    mass: 112.411000    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.740142980000000,  0.318723300000000,  0.862783310000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.740142980000000,  0.181276700000000,  0.362783310000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.420398160000000,  0.709933370000000,  0.948297920000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.579601840000000,  0.290066630000000,  0.051702080000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.420398160000000,  0.790066630000000,  0.448297920000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.579601840000000,  0.209933370000000,  0.551702080000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.259857020000000,  0.818723300000000,  0.637216690000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.259857020000000,  0.681276700000000,  0.137216690000000 ]    mass: 1.007940    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.190733930000000,  0.496127770000000,  0.717612070000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.809266070000000,  0.996127770000000,  0.782387930000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.190733930000000,  0.003872230000000,  0.217612070000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.809266070000000,  0.503872230000000,  0.282387930000000 ]    mass: 32.065000    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.338054160000000,  0.599621910000000,  0.684467990000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.470937240000000,  0.308513550000000,  0.526254640000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.338054160000000,  0.900378090000000,  0.184467990000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.738897960000000,  0.020988320000000,  0.637503170000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.529062760000000,  0.808513550000000,  0.973745360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.821363100000000,  0.432040310000000,  0.873507600000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.178636900000000,  0.567959690000000,  0.126492400000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.261102040000000,  0.979011680000000,  0.362496830000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.529062760000000,  0.691486450000000,  0.473745360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.799487970000000,  0.697579290000000,  0.308786600000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.261102040000000,  0.520988320000000,  0.862496830000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.821363100000000,  0.067959690000000,  0.373507600000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.661945840000000,  0.099621910000000,  0.815532010000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.178636900000000,  0.932040310000000,  0.626492400000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.200512030000000,  0.197579290000000,  0.191213400000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.738897960000000,  0.479011680000000,  0.137503170000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.040345990000000,  0.438497680000000,  0.369132240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.959654010000000,  0.938497680000000,  0.130867760000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.661945840000000,  0.400378090000000,  0.315532010000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.200512030000000,  0.302420710000000,  0.691213400000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.470937240000000,  0.191486450000000,  0.026254640000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.040345990000000,  0.061502320000000,  0.869132240000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.959654010000000,  0.561502320000000,  0.630867760000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.799487970000000,  0.802420710000000,  0.808786600000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [    14.005925059999999,     0.000000000000000,    -0.067699660000000 ] # a  - [     0.000000000000000,     7.493852190000000,     0.000000000000000 ] # b  - [    -5.723808090000000,     0.000000000000000,     9.924628119999999 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.174167680000000,  0.460641620000000,  0.333607580000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.674167680000000,  0.460641620000000,  0.333607580000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.412813860000000,  0.837800840000000,  0.502940830000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.912813860000000,  0.837800840000000,  0.502940830000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 5    coordinates: [  0.087186140000000,  0.162199160000000,  0.497059170000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.587186140000000,  0.162199160000000,  0.497059170000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 7    coordinates: [  0.412813860000000,  0.662199160000000,  0.002940830000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 8    coordinates: [  0.912813860000000,  0.662199160000000,  0.002940830000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 9    coordinates: [  0.325832320000000,  0.960641620000000,  0.166392420000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 10    coordinates: [  0.825832320000000,  0.960641620000000,  0.166392420000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 11    coordinates: [  0.325832320000000,  0.539358380000000,  0.666392420000000 ]    mass: 112.411000    reduced_to: 11  - symbol: Cd # 12    coordinates: [  0.825832320000000,  0.539358380000000,  0.666392420000000 ]    mass: 112.411000    reduced_to: 11  - symbol: Cd # 13    coordinates: [  0.174167680000000,  0.039358380000000,  0.833607580000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 14    coordinates: [  0.674167680000000,  0.039358380000000,  0.833607580000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 15    coordinates: [  0.087186140000000,  0.337800840000000,  0.997059170000000 ]    mass: 112.411000    reduced_to: 15  - symbol: Cd # 16    coordinates: [  0.587186140000000,  0.337800840000000,  0.997059170000000 ]    mass: 112.411000    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.370071490000000,  0.318723300000000,  0.862783310000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.870071490000000,  0.318723300000000,  0.862783310000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.370071490000000,  0.181276700000000,  0.362783310000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.870071490000000,  0.181276700000000,  0.362783310000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.210199080000000,  0.709933370000000,  0.948297920000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.710199080000000,  0.709933370000000,  0.948297920000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.289800920000000,  0.290066630000000,  0.051702080000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.789800920000000,  0.290066630000000,  0.051702080000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.210199080000000,  0.790066630000000,  0.448297920000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.710199080000000,  0.790066630000000,  0.448297920000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.289800920000000,  0.209933370000000,  0.551702080000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.789800920000000,  0.209933370000000,  0.551702080000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.129928510000000,  0.818723300000000,  0.637216690000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.629928510000000,  0.818723300000000,  0.637216690000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.129928510000000,  0.681276700000000,  0.137216690000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.629928510000000,  0.681276700000000,  0.137216690000000 ]    mass: 1.007940    reduced_to: 31  - symbol: S  # 33    coordinates: [  0.095366965000000,  0.496127770000000,  0.717612070000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.595366965000000,  0.496127770000000,  0.717612070000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.404633035000000,  0.996127770000000,  0.782387930000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.904633035000000,  0.996127770000000,  0.782387930000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 37    coordinates: [  0.095366965000000,  0.003872230000000,  0.217612070000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.595366965000000,  0.003872230000000,  0.217612070000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.404633035000000,  0.503872230000000,  0.282387930000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.904633035000000,  0.503872230000000,  0.282387930000000 ]    mass: 32.065000    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.169027080000000,  0.599621910000000,  0.684467990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.669027080000000,  0.599621910000000,  0.684467990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.235468620000000,  0.308513550000000,  0.526254640000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.735468620000000,  0.308513550000000,  0.526254640000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.169027080000000,  0.900378090000000,  0.184467990000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.669027080000000,  0.900378090000000,  0.184467990000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.369448980000000,  0.020988320000000,  0.637503170000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.869448980000000,  0.020988320000000,  0.637503170000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.264531380000000,  0.808513550000000,  0.973745360000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.764531380000000,  0.808513550000000,  0.973745360000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.410681550000000,  0.432040310000000,  0.873507600000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.910681550000000,  0.432040310000000,  0.873507600000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.089318450000000,  0.567959690000000,  0.126492400000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.589318450000000,  0.567959690000000,  0.126492400000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.130551020000000,  0.979011680000000,  0.362496830000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.630551020000000,  0.979011680000000,  0.362496830000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.264531380000000,  0.691486450000000,  0.473745360000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.764531380000000,  0.691486450000000,  0.473745360000000 ]    mass: 15.999400    reduced_to: 57  - 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