# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a141a584-64e1-483a-8a5e-ef4a4b7a15fc/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 K2Os(Cl2O)2 / I4/mmm (139) / materials id 23097](https://mdr.nims.go.jp/datasets/6669ff15-bb68-4b06-8601-984c91ffe173)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"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,   2 ]primitive_cell:  lattice:  - [    -3.504952395000000,     3.504952395000000,     4.327264790000000 ] # a  - [     3.504952395000000,    -3.504952395000000,     4.327264790000000 ] # b  - [     3.504952395000000,     3.504952395000000,    -4.327264790000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.797831850000000,  0.797831850000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.202168150000000,  0.202168150000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Cl # 3    coordinates: [  0.759010850000000,  0.759010850000000,  0.518021700000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.240989150000000,  0.240989150000000,  0.481978300000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.240989150000000,  0.759010850000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.759010850000000,  0.240989150000000,  0.000000000000000 ]    mass: 35.453000  - symbol: K  # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Os # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 190.230000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.142655289901591,     0.115546430427707 ] # a*  - [     0.142655289901591,     0.000000000000000,     0.115546430427707 ] # b*  - [     0.142655289901591,     0.142655289901591,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.009904790000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.009904790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.654529580000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.297831850000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.702168150000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.797831850000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.202168150000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Cl # 5    coordinates: [  0.759010850000000,  0.759010850000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.240989150000000,  0.240989150000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.759010850000000,  0.240989150000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.740989150000000,  0.259010850000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.259010850000000,  0.259010850000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 10    coordinates: [  0.740989150000000,  0.740989150000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 11    coordinates: [  0.259010850000000,  0.740989150000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 12    coordinates: [  0.240989150000000,  0.759010850000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 8  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: Os # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 17  - symbol: Os # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 17supercell:  lattice:  - [    14.019809580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.019809580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.309059160000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.148915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.148915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.148915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.148915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.648915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.648915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.648915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.648915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.351084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.351084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.351084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.351084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.851084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.851084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.851084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.851084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.398915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.398915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.398915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.398915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.898915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.898915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.898915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.898915925000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.101084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.101084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.101084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.101084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.601084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.601084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.601084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.601084075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: Cl # 33    coordinates: [  0.379505425000000,  0.379505425000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 33  - 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symbol: K  # 122    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 123    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 124    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 125    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 126    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 127    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 128    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: Os # 129    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 129  - symbol: Os # 130    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 129  - symbol: Os # 131    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 129  - symbol: Os # 132    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 129  - symbol: Os # 133    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 129  - symbol: Os # 134    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 129  - symbol: Os # 135    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 129  - symbol: Os # 136    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 129  - symbol: Os # 137    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 190.230000    reduced_to: 129  - symbol: Os # 138    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 190.230000    reduced_to: 129  - symbol: Os # 139    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 190.230000    reduced_to: 129  - symbol: Os # 140    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 190.230000    reduced_to: 129  - symbol: Os # 141    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 190.230000    reduced_to: 129  - symbol: Os # 142    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 190.230000    reduced_to: 129  - symbol: Os # 143    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 190.230000    reduced_to: 129  - symbol: Os # 144    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 190.230000    reduced_to: 129born_effective_charge:- # 1 (O)  - [ -0.923209730000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.923209730000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.826445150000000 ]- # 2 (O)  - [ -0.923209730000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.923209730000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.826445150000000 ]- # 3 (Cl)  - [ -0.976111790000000, -0.499871860000000,  0.000000000000000 ]  - [ -0.499871860000000, -0.976111790000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -0.468545970000000 ]- # 4 (Cl)  - [ -0.976111790000000, -0.499871860000000,  0.000000000000000 ]  - [ -0.499871860000000, -0.976111790000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -0.468545970000000 ]- # 5 (Cl)  - [ -0.976111790000000,  0.499871860000000,  0.000000000000000 ]  - [  0.499871860000000, -0.976111790000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.468545970000000 ]- # 6 (Cl)  - [ -0.976111790000000,  0.499871860000000,  0.000000000000000 ]  - [  0.499871860000000, -0.976111790000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.468545970000000 ]- # 7 (K)  - [  1.188744990000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.188744990000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.282947850000000 ]- # 8 (K)  - [  1.188744990000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.188744990000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.282947850000000 ]- # 9 (Os)  - [  3.373376650000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.373376650000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.961178450000000 ]dielectric_constant:  - [  3.161206450000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.161206450000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.862364980000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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