# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6127937-e464-41c9-bc1d-b202cc6d66fc/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 CaH4SO6 / C2/c (15) / materials id 23690](https://mdr.nims.go.jp/datasets/8668935a-d055-4a58-b270-99001a2074a1)

## 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:  - [     3.141414505000000,    -7.453682205000000,    -0.018999430000000 ] # a  - [     3.141414505000000,     7.453682205000000,    -0.018999430000000 ] # b  - [    -2.349779700000000,     0.000000000000000,     5.119049220000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.744564480000000,  0.748832800000000,  0.588454320000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.251167200000000,  0.255435520000000,  0.911545680000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.255435520000000,  0.251167200000000,  0.411545680000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.748832800000000,  0.744564480000000,  0.088454320000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.329659340000000,  0.154343080000000,  0.237493550000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.845656920000000,  0.670340660000000,  0.262506450000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.670340660000000,  0.845656920000000,  0.762506450000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.154343080000000,  0.329659340000000,  0.737493550000000 ]    mass: 1.007940  - symbol: O  # 9    coordinates: [  0.682464660000000,  0.912285880000000,  0.078581800000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.141159900000000,  0.685851380000000,  0.907755350000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.858840100000000,  0.314148620000000,  0.092244650000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.685851380000000,  0.141159900000000,  0.407755350000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.780665230000000,  0.646255730000000,  0.079682590000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.353744270000000,  0.219334770000000,  0.420317410000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.219334770000000,  0.353744270000000,  0.920317410000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.646255730000000,  0.780665230000000,  0.579682590000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.317535340000000,  0.087714120000000,  0.921418200000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.912285880000000,  0.682464660000000,  0.578581800000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.314148620000000,  0.858840100000000,  0.592244650000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.087714120000000,  0.317535340000000,  0.421418200000000 ]    mass: 15.999400  - symbol: S  # 21    coordinates: [  0.828469240000000,  0.171530760000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.171530760000000,  0.828469240000000,  0.750000000000000 ]    mass: 32.065000  - symbol: Ca # 23    coordinates: [  0.332824840000000,  0.667175160000000,  0.250000000000000 ]    mass: 40.078000  - symbol: Ca # 24    coordinates: [  0.667175160000000,  0.332824840000000,  0.750000000000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [     0.159607072339568,    -0.067080938823042,     0.073263889922111 ] # a*  - [     0.159607072339568,     0.067080938823042,     0.073263889922111 ] # b*  - [     0.001184768213040,     0.000000000000000,     0.195892616226145 ] # c*unit_cell:  lattice:  - [     6.282829010000000,     0.000000000000000,    -0.037998860000000 ] # a  - [     0.000000000000000,    14.907364410000000,     0.000000000000000 ] # b  - [    -2.349779700000000,     0.000000000000000,     5.119049220000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.246698640000000,  0.502134160000000,  0.588454320000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.753301360000000,  0.502134160000000,  0.911545680000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.753301360000000,  0.497865840000000,  0.411545680000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.246698640000000,  0.497865840000000,  0.088454320000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.742001210000000,  0.412341870000000,  0.237493550000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.257998790000000,  0.412341870000000,  0.262506450000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.257998790000000,  0.587658130000000,  0.762506450000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.742001210000000,  0.587658130000000,  0.737493550000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.746698640000000,  0.002134160000000,  0.588454320000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.253301360000000,  0.002134160000000,  0.911545680000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 11    coordinates: [  0.253301360000000,  0.997865840000000,  0.411545680000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 12    coordinates: [  0.746698640000000,  0.997865840000000,  0.088454320000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.242001210000000,  0.912341870000000,  0.237493550000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.757998790000000,  0.912341870000000,  0.262506450000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 15    coordinates: [  0.757998790000000,  0.087658130000000,  0.762506450000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.242001210000000,  0.087658130000000,  0.737493550000000 ]    mass: 1.007940    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.297375270000000,  0.614910610000000,  0.078581800000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.413505640000000,  0.272345740000000,  0.907755350000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.586494360000000,  0.727654260000000,  0.092244650000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.413505640000000,  0.727654260000000,  0.407755350000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.213460480000000,  0.432795250000000,  0.079682590000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.786539520000000,  0.432795250000000,  0.420317410000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.786539520000000,  0.567204750000000,  0.920317410000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.213460480000000,  0.567204750000000,  0.579682590000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.702624730000000,  0.385089390000000,  0.921418200000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.297375270000000,  0.385089390000000,  0.578581800000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.586494360000000,  0.272345740000000,  0.592244650000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.702624730000000,  0.614910610000000,  0.421418200000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.797375270000000,  0.114910610000000,  0.078581800000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.913505640000000,  0.772345740000000,  0.907755350000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.086494360000000,  0.227654260000000,  0.092244650000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.913505640000000,  0.227654260000000,  0.407755350000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.713460480000000,  0.932795250000000,  0.079682590000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.286539520000000,  0.932795250000000,  0.420317410000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.286539520000000,  0.067204750000000,  0.920317410000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.713460480000000,  0.067204750000000,  0.579682590000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.202624730000000,  0.885089390000000,  0.921418200000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.797375270000000,  0.885089390000000,  0.578581800000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.086494360000000,  0.772345740000000,  0.592244650000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.202624730000000,  0.114910610000000,  0.421418200000000 ]    mass: 15.999400    reduced_to: 28  - symbol: S  # 41    coordinates: [  0.500000000000000,  0.671530760000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.500000000000000,  0.328469240000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.171530760000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.000000000000000,  0.828469240000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 42  - symbol: Ca # 45    coordinates: [  0.000000000000000,  0.667175160000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 45  - symbol: Ca # 46    coordinates: [  0.000000000000000,  0.332824840000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 46  - symbol: Ca # 47    coordinates: [  0.500000000000000,  0.167175160000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 45  - symbol: Ca # 48    coordinates: [  0.500000000000000,  0.832824840000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 46supercell:  lattice:  - [     6.282829010000000,     0.000000000000000,    -0.037998860000000 ] # a  - [     0.000000000000000,    14.907364410000000,     0.000000000000000 ] # b  - [    -4.699559400000000,     0.000000000000000,    10.238098440000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.246698640000000,  0.502134160000000,  0.294227160000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.246698640000000,  0.502134160000000,  0.794227160000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.753301360000000,  0.502134160000000,  0.455772840000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.753301360000000,  0.502134160000000,  0.955772840000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 5    coordinates: [  0.753301360000000,  0.497865840000000,  0.205772840000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.753301360000000,  0.497865840000000,  0.705772840000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 7    coordinates: [  0.246698640000000,  0.497865840000000,  0.044227160000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.246698640000000,  0.497865840000000,  0.544227160000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 9    coordinates: [  0.742001210000000,  0.412341870000000,  0.118746775000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.742001210000000,  0.412341870000000,  0.618746775000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.257998790000000,  0.412341870000000,  0.131253225000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.257998790000000,  0.412341870000000,  0.631253225000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.257998790000000,  0.587658130000000,  0.381253225000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.257998790000000,  0.587658130000000,  0.881253225000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.742001210000000,  0.587658130000000,  0.368746775000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.742001210000000,  0.587658130000000,  0.868746775000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.746698640000000,  0.002134160000000,  0.294227160000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 18    coordinates: [  0.746698640000000,  0.002134160000000,  0.794227160000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 19    coordinates: [  0.253301360000000,  0.002134160000000,  0.455772840000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 20    coordinates: [  0.253301360000000,  0.002134160000000,  0.955772840000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 21    coordinates: [  0.253301360000000,  0.997865840000000,  0.205772840000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 22    coordinates: [  0.253301360000000,  0.997865840000000,  0.705772840000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 23    coordinates: [  0.746698640000000,  0.997865840000000,  0.044227160000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 24    coordinates: [  0.746698640000000,  0.997865840000000,  0.544227160000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 25    coordinates: [  0.242001210000000,  0.912341870000000,  0.118746775000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 26    coordinates: [  0.242001210000000,  0.912341870000000,  0.618746775000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 27    coordinates: [  0.757998790000000,  0.912341870000000,  0.131253225000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 28    coordinates: [  0.757998790000000,  0.912341870000000,  0.631253225000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 29    coordinates: [  0.757998790000000,  0.087658130000000,  0.381253225000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 30    coordinates: [  0.757998790000000,  0.087658130000000,  0.881253225000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 31    coordinates: [  0.242001210000000,  0.087658130000000,  0.368746775000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 32    coordinates: [  0.242001210000000,  0.087658130000000,  0.868746775000000 ]    mass: 1.007940    reduced_to: 15  - symbol: O  # 33    coordinates: [  0.297375270000000,  0.614910610000000,  0.039290900000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.297375270000000,  0.614910610000000,  0.539290900000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.413505640000000,  0.272345740000000,  0.453877675000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.413505640000000,  0.272345740000000,  0.953877675000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.586494360000000,  0.727654260000000,  0.046122325000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.586494360000000,  0.727654260000000,  0.546122325000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.413505640000000,  0.727654260000000,  0.203877675000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.413505640000000,  0.727654260000000,  0.703877675000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.213460480000000,  0.432795250000000,  0.039841295000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.213460480000000,  0.432795250000000,  0.539841295000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.786539520000000,  0.432795250000000,  0.210158705000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.786539520000000,  0.432795250000000,  0.710158705000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.786539520000000,  0.567204750000000,  0.460158705000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.786539520000000,  0.567204750000000,  0.960158705000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.213460480000000,  0.567204750000000,  0.289841295000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.213460480000000,  0.567204750000000,  0.789841295000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.702624730000000,  0.385089390000000,  0.460709100000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.702624730000000,  0.385089390000000,  0.960709100000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.297375270000000,  0.385089390000000,  0.289290900000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.297375270000000,  0.385089390000000,  0.789290900000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.586494360000000,  0.272345740000000,  0.296122325000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.586494360000000,  0.272345740000000,  0.796122325000000 ]    mass: 15.999400    reduced_to: 53  - 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