# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/83bb6c43-50dd-436e-9707-e401c6342c1b/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 / C2/c (15) / materials id 634113](https://mdr.nims.go.jp/datasets/9deb5e4b-1bf5-424d-aab4-55e2f5371f05)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.865933945000000,    -3.854992600000000,    -0.023457265000000 ] # a  - [     5.865933945000000,     3.854992600000000,    -0.023457265000000 ] # b  - [    -2.980998940000000,     0.000000000000000,     5.738824350000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.146363040000000,  0.340361760000000,  0.680820740000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.659638240000000,  0.853636960000000,  0.819179260000000 ]    mass: 112.411000  - symbol: Cd # 3    coordinates: [  0.853636960000000,  0.659638240000000,  0.319179260000000 ]    mass: 112.411000  - symbol: Cd # 4    coordinates: [  0.340361760000000,  0.146363040000000,  0.180820740000000 ]    mass: 112.411000  - symbol: H  # 5    coordinates: [  0.238041980000000,  0.940024620000000,  0.675297010000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.059975380000000,  0.761958020000000,  0.824702990000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.761958020000000,  0.059975380000000,  0.324702990000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.940024620000000,  0.238041980000000,  0.175297010000000 ]    mass: 1.007940  - symbol: S  # 9    coordinates: [  0.684951810000000,  0.315048190000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.315048190000000,  0.684951810000000,  0.250000000000000 ]    mass: 32.065000  - symbol: O  # 11    coordinates: [  0.684953120000000,  0.537538360000000,  0.905122650000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.462461640000000,  0.315046880000000,  0.594877350000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.315046880000000,  0.462461640000000,  0.094877350000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.537538360000000,  0.684953120000000,  0.405122650000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.831591680000000,  0.242897800000000,  0.601752130000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.757102200000000,  0.168408320000000,  0.898247870000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.168408320000000,  0.757102200000000,  0.398247870000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.242897800000000,  0.831591680000000,  0.101752130000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.316536620000000,  0.044655280000000,  0.794102770000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.955344720000000,  0.683463380000000,  0.705897230000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.683463380000000,  0.955344720000000,  0.205897230000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.044655280000000,  0.316536620000000,  0.294102770000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.085415343651096,    -0.129701935095803,     0.044368503608871 ] # a*  - [     0.085415343651096,     0.129701935095803,     0.044368503608871 ] # b*  - [     0.000698265090163,     0.000000000000000,     0.174614427342355 ] # c*unit_cell:  lattice:  - [    11.731867890000000,     0.000000000000000,    -0.046914530000000 ] # a  - [     0.000000000000000,     7.709985200000000,     0.000000000000000 ] # b  - [    -2.980998940000000,     0.000000000000000,     5.738824350000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.243362400000000,  0.096999360000000,  0.680820740000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.756637600000000,  0.096999360000000,  0.819179260000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.756637600000000,  0.903000640000000,  0.319179260000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.243362400000000,  0.903000640000000,  0.180820740000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Cd # 5    coordinates: [  0.743362400000000,  0.596999360000000,  0.680820740000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 6    coordinates: [  0.256637600000000,  0.596999360000000,  0.819179260000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 7    coordinates: [  0.256637600000000,  0.403000640000000,  0.319179260000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 8    coordinates: [  0.743362400000000,  0.403000640000000,  0.180820740000000 ]    mass: 112.411000    reduced_to: 4  - symbol: H  # 9    coordinates: [  0.589033300000000,  0.350991320000000,  0.675297010000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.410966700000000,  0.350991320000000,  0.824702990000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.410966700000000,  0.649008680000000,  0.324702990000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.589033300000000,  0.649008680000000,  0.175297010000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.089033300000000,  0.850991320000000,  0.675297010000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 14    coordinates: [  0.910966700000000,  0.850991320000000,  0.824702990000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 15    coordinates: [  0.910966700000000,  0.149008680000000,  0.324702990000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 16    coordinates: [  0.089033300000000,  0.149008680000000,  0.175297010000000 ]    mass: 1.007940    reduced_to: 12  - symbol: S  # 17    coordinates: [  0.500000000000000,  0.815048190000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.500000000000000,  0.184951810000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.000000000000000,  0.315048190000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.000000000000000,  0.684951810000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 18  - symbol: O  # 21    coordinates: [  0.611245740000000,  0.926292620000000,  0.905122650000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.388754260000000,  0.926292620000000,  0.594877350000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.388754260000000,  0.073707380000000,  0.094877350000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.611245740000000,  0.073707380000000,  0.405122650000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.537244740000000,  0.705653060000000,  0.601752130000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.462755260000000,  0.705653060000000,  0.898247870000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.462755260000000,  0.294346940000000,  0.398247870000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.537244740000000,  0.294346940000000,  0.101752130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.180595950000000,  0.864059330000000,  0.794102770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.819404050000000,  0.864059330000000,  0.705897230000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.819404050000000,  0.135940670000000,  0.205897230000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.180595950000000,  0.135940670000000,  0.294102770000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.111245740000000,  0.426292620000000,  0.905122650000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.888754260000000,  0.426292620000000,  0.594877350000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.888754260000000,  0.573707380000000,  0.094877350000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.111245740000000,  0.573707380000000,  0.405122650000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.037244740000000,  0.205653060000000,  0.601752130000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.962755260000000,  0.205653060000000,  0.898247870000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.962755260000000,  0.794346940000000,  0.398247870000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.037244740000000,  0.794346940000000,  0.101752130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.680595950000000,  0.364059330000000,  0.794102770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.319404050000000,  0.364059330000000,  0.705897230000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.319404050000000,  0.635940670000000,  0.205897230000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.680595950000000,  0.635940670000000,  0.294102770000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    11.731867890000000,     0.000000000000000,    -0.046914530000000 ] # a  - [     0.000000000000000,     7.709985200000000,     0.000000000000000 ] # b  - [    -5.961997880000000,     0.000000000000000,    11.477648700000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.243362400000000,  0.096999360000000,  0.340410370000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.243362400000000,  0.096999360000000,  0.840410370000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.756637600000000,  0.096999360000000,  0.409589630000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.756637600000000,  0.096999360000000,  0.909589630000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 5    coordinates: [  0.756637600000000,  0.903000640000000,  0.159589630000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.756637600000000,  0.903000640000000,  0.659589630000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 7    coordinates: [  0.243362400000000,  0.903000640000000,  0.090410370000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 8    coordinates: [  0.243362400000000,  0.903000640000000,  0.590410370000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 9    coordinates: [  0.743362400000000,  0.596999360000000,  0.340410370000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 10    coordinates: [  0.743362400000000,  0.596999360000000,  0.840410370000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 11    coordinates: [  0.256637600000000,  0.596999360000000,  0.409589630000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 12    coordinates: [  0.256637600000000,  0.596999360000000,  0.909589630000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 13    coordinates: [  0.256637600000000,  0.403000640000000,  0.159589630000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 14    coordinates: [  0.256637600000000,  0.403000640000000,  0.659589630000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 15    coordinates: [  0.743362400000000,  0.403000640000000,  0.090410370000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 16    coordinates: [  0.743362400000000,  0.403000640000000,  0.590410370000000 ]    mass: 112.411000    reduced_to: 7  - symbol: H  # 17    coordinates: [  0.589033300000000,  0.350991320000000,  0.337648505000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.589033300000000,  0.350991320000000,  0.837648505000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.410966700000000,  0.350991320000000,  0.412351495000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.410966700000000,  0.350991320000000,  0.912351495000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.410966700000000,  0.649008680000000,  0.162351495000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.410966700000000,  0.649008680000000,  0.662351495000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.589033300000000,  0.649008680000000,  0.087648505000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.589033300000000,  0.649008680000000,  0.587648505000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.089033300000000,  0.850991320000000,  0.337648505000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 26    coordinates: [  0.089033300000000,  0.850991320000000,  0.837648505000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 27    coordinates: [  0.910966700000000,  0.850991320000000,  0.412351495000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 28    coordinates: [  0.910966700000000,  0.850991320000000,  0.912351495000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 29    coordinates: [  0.910966700000000,  0.149008680000000,  0.162351495000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 30    coordinates: [  0.910966700000000,  0.149008680000000,  0.662351495000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 31    coordinates: [  0.089033300000000,  0.149008680000000,  0.087648505000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 32    coordinates: [  0.089033300000000,  0.149008680000000,  0.587648505000000 ]    mass: 1.007940    reduced_to: 23  - symbol: S  # 33    coordinates: [  0.500000000000000,  0.815048190000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.500000000000000,  0.815048190000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.500000000000000,  0.184951810000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.500000000000000,  0.184951810000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.315048190000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 38    coordinates: [  0.000000000000000,  0.315048190000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 39    coordinates: [  0.000000000000000,  0.684951810000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 40    coordinates: [  0.000000000000000,  0.684951810000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 35  - symbol: O  # 41    coordinates: [  0.611245740000000,  0.926292620000000,  0.452561325000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.611245740000000,  0.926292620000000,  0.952561325000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.388754260000000,  0.926292620000000,  0.297438675000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.388754260000000,  0.926292620000000,  0.797438675000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.388754260000000,  0.073707380000000,  0.047438675000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.388754260000000,  0.073707380000000,  0.547438675000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.611245740000000,  0.073707380000000,  0.202561325000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.611245740000000,  0.073707380000000,  0.702561325000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.537244740000000,  0.705653060000000,  0.300876065000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.537244740000000,  0.705653060000000,  0.800876065000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.462755260000000,  0.705653060000000,  0.449123935000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.462755260000000,  0.705653060000000,  0.949123935000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.462755260000000,  0.294346940000000,  0.199123935000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.462755260000000,  0.294346940000000,  0.699123935000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.537244740000000,  0.294346940000000,  0.050876065000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.537244740000000,  0.294346940000000,  0.550876065000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.180595950000000,  0.864059330000000,  0.397051385000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.180595950000000,  0.864059330000000,  0.897051385000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.819404050000000,  0.864059330000000,  0.352948615000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.819404050000000,  0.864059330000000,  0.852948615000000 ]    mass: 15.999400    reduced_to: 59  - 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symbol: O  # 69    coordinates: [  0.888754260000000,  0.573707380000000,  0.047438675000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.888754260000000,  0.573707380000000,  0.547438675000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.111245740000000,  0.573707380000000,  0.202561325000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.111245740000000,  0.573707380000000,  0.702561325000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 73    coordinates: [  0.037244740000000,  0.205653060000000,  0.300876065000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.037244740000000,  0.205653060000000,  0.800876065000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 75    coordinates: [  0.962755260000000,  0.205653060000000,  0.449123935000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.962755260000000,  0.205653060000000,  0.949123935000000 ]    mass: 15.999400    reduced_to: 51  - 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