# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ee03452-1f32-424f-9d4e-3b450d6e8c84/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 K3SO4F / I4/mcm (140) / materials id 557035](https://mdr.nims.go.jp/datasets/0f02e2ba-bad4-48a4-992d-9b44f737c323)

## 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: "I4/mcm"  number: 140  Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.641062515000000,     3.641062515000000,     5.473946490000000 ] # a  - [     3.641062515000000,    -3.641062515000000,     5.473946490000000 ] # b  - [     3.641062515000000,     3.641062515000000,    -5.473946490000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.189131370000000,  0.689131370000000,  0.878262740000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.689131370000000,  0.810868630000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.810868630000000,  0.310868630000000,  0.121737260000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.310868630000000,  0.189131370000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: S  # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: O  # 9    coordinates: [  0.946922920000000,  0.211822300000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.788177700000000,  0.288177700000000,  0.735100620000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.446922920000000,  0.946922920000000,  0.735100620000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.553077080000000,  0.053077080000000,  0.264899380000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.711822300000000,  0.446922920000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.211822300000000,  0.711822300000000,  0.264899380000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.288177700000000,  0.553077080000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.053077080000000,  0.788177700000000,  0.500000000000000 ]    mass: 15.999400  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.137322552947158,     0.091341777073162 ] # a*  - [     0.137322552947158,     0.000000000000000,     0.091341777073162 ] # b*  - [     0.137322552947158,     0.137322552947158,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.282125030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.282125030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.947892980000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.689131370000000,  0.189131370000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.810868630000000,  0.689131370000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.810868630000000,  0.310868630000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.189131370000000,  0.310868630000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.189131370000000,  0.689131370000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 9    coordinates: [  0.310868630000000,  0.189131370000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 10    coordinates: [  0.310868630000000,  0.810868630000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 11    coordinates: [  0.689131370000000,  0.810868630000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.382449690000000,  0.117550310000000,  0.829372610000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.617550310000000,  0.117550310000000,  0.670627390000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.117550310000000,  0.617550310000000,  0.829372610000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.382449690000000,  0.882449690000000,  0.670627390000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.617550310000000,  0.882449690000000,  0.829372610000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.882449690000000,  0.382449690000000,  0.829372610000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.882449690000000,  0.617550310000000,  0.670627390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.117550310000000,  0.382449690000000,  0.670627390000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.882449690000000,  0.617550310000000,  0.329372610000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 26    coordinates: [  0.117550310000000,  0.617550310000000,  0.170627390000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 27    coordinates: [  0.617550310000000,  0.117550310000000,  0.329372610000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.882449690000000,  0.382449690000000,  0.170627390000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.117550310000000,  0.382449690000000,  0.329372610000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 30    coordinates: [  0.382449690000000,  0.882449690000000,  0.329372610000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 31    coordinates: [  0.382449690000000,  0.117550310000000,  0.170627390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 32    coordinates: [  0.617550310000000,  0.882449690000000,  0.170627390000000 ]    mass: 15.999400    reduced_to: 24  - symbol: F  # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 34supercell:  lattice:  - [    14.564250060000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.564250060000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.947892980000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.344565685000000,  0.094565685000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.844565685000000,  0.094565685000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.344565685000000,  0.594565685000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.844565685000000,  0.594565685000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 9    coordinates: [  0.405434315000000,  0.344565685000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.905434315000000,  0.344565685000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.405434315000000,  0.844565685000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.905434315000000,  0.844565685000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.405434315000000,  0.155434315000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.905434315000000,  0.155434315000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.405434315000000,  0.655434315000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.905434315000000,  0.655434315000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 17    coordinates: [  0.094565685000000,  0.155434315000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.594565685000000,  0.155434315000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.094565685000000,  0.655434315000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.594565685000000,  0.655434315000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 25    coordinates: [  0.094565685000000,  0.344565685000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 26    coordinates: [  0.594565685000000,  0.344565685000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 27    coordinates: [  0.094565685000000,  0.844565685000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 28    coordinates: [  0.594565685000000,  0.844565685000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 33    coordinates: [  0.155434315000000,  0.094565685000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 34    coordinates: [  0.655434315000000,  0.094565685000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 35    coordinates: [  0.155434315000000,  0.594565685000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 36    coordinates: [  0.655434315000000,  0.594565685000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 37    coordinates: [  0.155434315000000,  0.405434315000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 38    coordinates: [  0.655434315000000,  0.405434315000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 39    coordinates: [  0.155434315000000,  0.905434315000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 40    coordinates: [  0.655434315000000,  0.905434315000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 41    coordinates: [  0.344565685000000,  0.405434315000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 42    coordinates: [  0.844565685000000,  0.405434315000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 43    coordinates: [  0.344565685000000,  0.905434315000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 44    coordinates: [  0.844565685000000,  0.905434315000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 58    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 59    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 61    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 62    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 63    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 64    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 53  - symbol: O  # 65    coordinates: [  0.191224845000000,  0.058775155000000,  0.829372610000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.691224845000000,  0.058775155000000,  0.829372610000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.191224845000000,  0.558775155000000,  0.829372610000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.691224845000000,  0.558775155000000,  0.829372610000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.308775155000000,  0.058775155000000,  0.670627390000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.808775155000000,  0.058775155000000,  0.670627390000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.308775155000000,  0.558775155000000,  0.670627390000000 ]    mass: 15.999400    reduced_to: 69  - 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