# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fcf8125f-7e41-4b68-b7a6-a1a445a7a7e0/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 Cu2SO4 / Fddd (70) / materials id 28491](https://mdr.nims.go.jp/datasets/4c12dcbb-5453-4e1b-a0f8-20b0b3aafe1c)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.417330165000000,     7.307185915000000 ] # a  - [     2.170453215000000,     0.000000000000000,     7.307185915000000 ] # b  - [     2.170453215000000,     5.417330165000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.926455390000000,  0.694437550000000,  0.416407730000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.962699330000000,  0.416407730000000,  0.694437550000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.416407730000000,  0.962699330000000,  0.926455390000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.694437550000000,  0.926455390000000,  0.962699330000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.323544610000000,  0.555562450000000,  0.833592270000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.287300670000000,  0.833592270000000,  0.555562450000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.555562450000000,  0.323544610000000,  0.287300670000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.833592270000000,  0.287300670000000,  0.323544610000000 ]    mass: 15.999400  - symbol: S  # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: Cu # 11    coordinates: [  0.445956080000000,  0.445956080000000,  0.054043920000000 ]    mass: 63.546000  - symbol: Cu # 12    coordinates: [  0.054043920000000,  0.054043920000000,  0.445956080000000 ]    mass: 63.546000  - symbol: Cu # 13    coordinates: [  0.804043920000000,  0.804043920000000,  0.195956080000000 ]    mass: 63.546000  - symbol: Cu # 14    coordinates: [  0.195956080000000,  0.195956080000000,  0.804043920000000 ]    mass: 63.546000  reciprocal_lattice: # without 2pi  - [    -0.230366633357725,     0.092296386738688,     0.068425794254614 ] # a*  - [     0.230366633357725,    -0.092296386738688,     0.068425794254614 ] # b*  - [     0.230366633357725,     0.092296386738688,    -0.068425794254614 ] # c*unit_cell:  lattice:  - [     4.340906430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.834660330000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.614371830000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.555422640000000,  0.671431560000000,  0.810446470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555422640000000,  0.828568440000000,  0.689553530000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.944577360000000,  0.671431560000000,  0.689553530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.944577360000000,  0.828568440000000,  0.810446470000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.194577360000000,  0.578568440000000,  0.939553530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.194577360000000,  0.421431560000000,  0.060446470000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.805422640000000,  0.421431560000000,  0.939553530000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.805422640000000,  0.578568440000000,  0.060446470000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.555422640000000,  0.171431560000000,  0.310446470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.555422640000000,  0.328568440000000,  0.189553530000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.944577360000000,  0.171431560000000,  0.189553530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.944577360000000,  0.328568440000000,  0.310446470000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.194577360000000,  0.078568440000000,  0.439553530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.194577360000000,  0.921431560000000,  0.560446470000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.805422640000000,  0.921431560000000,  0.439553530000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.805422640000000,  0.078568440000000,  0.560446470000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.055422640000000,  0.671431560000000,  0.310446470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.055422640000000,  0.828568440000000,  0.189553530000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.444577360000000,  0.671431560000000,  0.189553530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.444577360000000,  0.828568440000000,  0.310446470000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.694577360000000,  0.578568440000000,  0.439553530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.694577360000000,  0.421431560000000,  0.560446470000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.305422640000000,  0.421431560000000,  0.439553530000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.305422640000000,  0.578568440000000,  0.560446470000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.055422640000000,  0.171431560000000,  0.810446470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.055422640000000,  0.328568440000000,  0.689553530000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.444577360000000,  0.171431560000000,  0.689553530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.444577360000000,  0.328568440000000,  0.810446470000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.694577360000000,  0.078568440000000,  0.939553530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.694577360000000,  0.921431560000000,  0.060446470000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.305422640000000,  0.921431560000000,  0.939553530000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.305422640000000,  0.078568440000000,  0.060446470000000 ]    mass: 15.999400    reduced_to: 8  - symbol: S  # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 34  - symbol: Cu # 41    coordinates: [  0.250000000000000,  0.750000000000000,  0.945956080000000 ]    mass: 63.546000    reduced_to: 41  - symbol: Cu # 42    coordinates: [  0.750000000000000,  0.750000000000000,  0.054043920000000 ]    mass: 63.546000    reduced_to: 42  - symbol: Cu # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.804043920000000 ]    mass: 63.546000    reduced_to: 43  - symbol: Cu # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.695956080000000 ]    mass: 63.546000    reduced_to: 44  - symbol: Cu # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.445956080000000 ]    mass: 63.546000    reduced_to: 41  - symbol: Cu # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.554043920000000 ]    mass: 63.546000    reduced_to: 42  - symbol: Cu # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.304043920000000 ]    mass: 63.546000    reduced_to: 43  - symbol: Cu # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.195956080000000 ]    mass: 63.546000    reduced_to: 44  - symbol: Cu # 49    coordinates: [  0.750000000000000,  0.750000000000000,  0.445956080000000 ]    mass: 63.546000    reduced_to: 41  - symbol: Cu # 50    coordinates: [  0.250000000000000,  0.750000000000000,  0.554043920000000 ]    mass: 63.546000    reduced_to: 42  - symbol: Cu # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.304043920000000 ]    mass: 63.546000    reduced_to: 43  - symbol: Cu # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.195956080000000 ]    mass: 63.546000    reduced_to: 44  - symbol: Cu # 53    coordinates: [  0.750000000000000,  0.250000000000000,  0.945956080000000 ]    mass: 63.546000    reduced_to: 41  - symbol: Cu # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.054043920000000 ]    mass: 63.546000    reduced_to: 42  - symbol: Cu # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.804043920000000 ]    mass: 63.546000    reduced_to: 43  - symbol: Cu # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.695956080000000 ]    mass: 63.546000    reduced_to: 44supercell:  lattice:  - [     8.681812860000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.834660330000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.614371830000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.277711320000000,  0.671431560000000,  0.810446470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.777711320000000,  0.671431560000000,  0.810446470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.277711320000000,  0.828568440000000,  0.689553530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.777711320000000,  0.828568440000000,  0.689553530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.472288680000000,  0.671431560000000,  0.689553530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.972288680000000,  0.671431560000000,  0.689553530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.472288680000000,  0.828568440000000,  0.810446470000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.972288680000000,  0.828568440000000,  0.810446470000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.097288680000000,  0.578568440000000,  0.939553530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.597288680000000,  0.578568440000000,  0.939553530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.097288680000000,  0.421431560000000,  0.060446470000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.597288680000000,  0.421431560000000,  0.060446470000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.402711320000000,  0.421431560000000,  0.939553530000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.902711320000000,  0.421431560000000,  0.939553530000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.402711320000000,  0.578568440000000,  0.060446470000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.902711320000000,  0.578568440000000,  0.060446470000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.277711320000000,  0.171431560000000,  0.310446470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.777711320000000,  0.171431560000000,  0.310446470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.277711320000000,  0.328568440000000,  0.189553530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.777711320000000,  0.328568440000000,  0.189553530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 21    coordinates: [  0.472288680000000,  0.171431560000000,  0.189553530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.972288680000000,  0.171431560000000,  0.189553530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.472288680000000,  0.328568440000000,  0.310446470000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.972288680000000,  0.328568440000000,  0.310446470000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.097288680000000,  0.078568440000000,  0.439553530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.597288680000000,  0.078568440000000,  0.439553530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.097288680000000,  0.921431560000000,  0.560446470000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.597288680000000,  0.921431560000000,  0.560446470000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 29    coordinates: [  0.402711320000000,  0.921431560000000,  0.439553530000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.902711320000000,  0.921431560000000,  0.439553530000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.402711320000000,  0.078568440000000,  0.560446470000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.902711320000000,  0.078568440000000,  0.560446470000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 33    coordinates: [  0.027711320000000,  0.671431560000000,  0.310446470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.527711320000000,  0.671431560000000,  0.310446470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.027711320000000,  0.828568440000000,  0.189553530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 36    coordinates: [  0.527711320000000,  0.828568440000000,  0.189553530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 37    coordinates: [  0.222288680000000,  0.671431560000000,  0.189553530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.722288680000000,  0.671431560000000,  0.189553530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.222288680000000,  0.828568440000000,  0.310446470000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 40    coordinates: [  0.722288680000000,  0.828568440000000,  0.310446470000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 41    coordinates: [  0.347288680000000,  0.578568440000000,  0.439553530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.847288680000000,  0.578568440000000,  0.439553530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.347288680000000,  0.421431560000000,  0.560446470000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 44    coordinates: [  0.847288680000000,  0.421431560000000,  0.560446470000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 45    coordinates: [  0.152711320000000,  0.421431560000000,  0.439553530000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.652711320000000,  0.421431560000000,  0.439553530000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.152711320000000,  0.578568440000000,  0.560446470000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 48    coordinates: [  0.652711320000000,  0.578568440000000,  0.560446470000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 49    coordinates: [  0.027711320000000,  0.171431560000000,  0.810446470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.527711320000000,  0.171431560000000,  0.810446470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.027711320000000,  0.328568440000000,  0.689553530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.527711320000000,  0.328568440000000,  0.689553530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 53    coordinates: [  0.222288680000000,  0.171431560000000,  0.689553530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.722288680000000,  0.171431560000000,  0.689553530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 55    coordinates: [  0.222288680000000,  0.328568440000000,  0.810446470000000 ]    mass: 15.999400    reduced_to: 7  - 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