# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8e58b51-9935-415d-83a5-f127553e1d1c/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 SbOF / Pnma (62) / materials id 7609](https://mdr.nims.go.jp/datasets/6bff9141-0fc0-4ced-99a4-abb26f8e5a00)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.697528920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.088248399999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.460265010000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.946100110000000,  0.750000000000000,  0.094147770000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.446100110000000,  0.750000000000000,  0.405852230000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.553899890000000,  0.250000000000000,  0.594147770000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.053899890000000,  0.250000000000000,  0.905852230000000 ]    mass: 15.999400  - symbol: F  # 5    coordinates: [  0.225090900000000,  0.250000000000000,  0.438072760000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.725090900000000,  0.250000000000000,  0.061927240000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.274909100000000,  0.750000000000000,  0.938072760000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.774909100000000,  0.750000000000000,  0.561927240000000 ]    mass: 18.998403  - symbol: Sb # 9    coordinates: [  0.068234420000000,  0.750000000000000,  0.778938270000000 ]    mass: 121.760000  - symbol: Sb # 10    coordinates: [  0.931765580000000,  0.250000000000000,  0.221061730000000 ]    mass: 121.760000  - symbol: Sb # 11    coordinates: [  0.431765580000000,  0.250000000000000,  0.278938270000000 ]    mass: 121.760000  - symbol: Sb # 12    coordinates: [  0.568234420000000,  0.750000000000000,  0.721061730000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.114975185388633,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.244603532407669,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.183141294088948 ] # c*unit_cell:  lattice:  - [     8.697528920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.088248400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.460265010000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.946100110000000,  0.750000000000000,  0.094147770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.446100110000000,  0.750000000000000,  0.405852230000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.553899890000000,  0.250000000000000,  0.594147770000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.053899890000000,  0.250000000000000,  0.905852230000000 ]    mass: 15.999400    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.225090900000000,  0.250000000000000,  0.438072760000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.725090900000000,  0.250000000000000,  0.061927240000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.274909100000000,  0.750000000000000,  0.938072760000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.774909100000000,  0.750000000000000,  0.561927240000000 ]    mass: 18.998403    reduced_to: 8  - symbol: Sb # 9    coordinates: [  0.068234420000000,  0.750000000000000,  0.778938270000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 10    coordinates: [  0.931765580000000,  0.250000000000000,  0.221061730000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 11    coordinates: [  0.431765580000000,  0.250000000000000,  0.278938270000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 12    coordinates: [  0.568234420000000,  0.750000000000000,  0.721061730000000 ]    mass: 121.760000    reduced_to: 12supercell:  lattice:  - [    17.395057840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.264745200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.920530019999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.473050055000000,  0.250000000000000,  0.047073885000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.973050055000000,  0.250000000000000,  0.047073885000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.473050055000000,  0.583333333333333,  0.047073885000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.973050055000000,  0.583333333333333,  0.047073885000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.473050055000000,  0.916666666666667,  0.047073885000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.973050055000000,  0.916666666666667,  0.047073885000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.473050055000000,  0.250000000000000,  0.547073885000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.973050055000000,  0.250000000000000,  0.547073885000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.473050055000000,  0.583333333333333,  0.547073885000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.973050055000000,  0.583333333333333,  0.547073885000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.473050055000000,  0.916666666666667,  0.547073885000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.973050055000000,  0.916666666666667,  0.547073885000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.223050055000000,  0.250000000000000,  0.202926115000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.723050055000000,  0.250000000000000,  0.202926115000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.223050055000000,  0.583333333333333,  0.202926115000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.723050055000000,  0.583333333333333,  0.202926115000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.223050055000000,  0.916666666666667,  0.202926115000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.723050055000000,  0.916666666666667,  0.202926115000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 19    coordinates: [  0.223050055000000,  0.250000000000000,  0.702926115000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.723050055000000,  0.250000000000000,  0.702926115000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 21    coordinates: [  0.223050055000000,  0.583333333333333,  0.702926115000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 22    coordinates: [  0.723050055000000,  0.583333333333333,  0.702926115000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 23    coordinates: [  0.223050055000000,  0.916666666666667,  0.702926115000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 24    coordinates: [  0.723050055000000,  0.916666666666667,  0.702926115000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 25    coordinates: [  0.276949945000000,  0.083333333333333,  0.297073885000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.776949945000000,  0.083333333333333,  0.297073885000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.276949945000000,  0.416666666666667,  0.297073885000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.776949945000000,  0.416666666666667,  0.297073885000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.276949945000000,  0.750000000000000,  0.297073885000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.776949945000000,  0.750000000000000,  0.297073885000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.276949945000000,  0.083333333333333,  0.797073885000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.776949945000000,  0.083333333333333,  0.797073885000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.276949945000000,  0.416666666666667,  0.797073885000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.776949945000000,  0.416666666666667,  0.797073885000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 35    coordinates: [  0.276949945000000,  0.750000000000000,  0.797073885000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.776949945000000,  0.750000000000000,  0.797073885000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 37    coordinates: [  0.026949945000000,  0.083333333333333,  0.452926115000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.526949945000000,  0.083333333333333,  0.452926115000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.026949945000000,  0.416666666666667,  0.452926115000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.526949945000000,  0.416666666666667,  0.452926115000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.026949945000000,  0.750000000000000,  0.452926115000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.526949945000000,  0.750000000000000,  0.452926115000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.026949945000000,  0.083333333333333,  0.952926115000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.526949945000000,  0.083333333333333,  0.952926115000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.026949945000000,  0.416666666666667,  0.952926115000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.526949945000000,  0.416666666666667,  0.952926115000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 47    coordinates: [  0.026949945000000,  0.750000000000000,  0.952926115000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 48    coordinates: [  0.526949945000000,  0.750000000000000,  0.952926115000000 ]    mass: 15.999400    reduced_to: 37  - symbol: F  # 49    coordinates: [  0.112545450000000,  0.083333333333333,  0.219036380000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.612545450000000,  0.083333333333333,  0.219036380000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.112545450000000,  0.416666666666667,  0.219036380000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.612545450000000,  0.416666666666667,  0.219036380000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.112545450000000,  0.750000000000000,  0.219036380000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 54    coordinates: [  0.612545450000000,  0.750000000000000,  0.219036380000000 ]    mass: 18.998403    reduced_to: 49  - 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symbol: Sb # 119    coordinates: [  0.465882790000000,  0.750000000000000,  0.610530865000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 120    coordinates: [  0.965882790000000,  0.750000000000000,  0.610530865000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 121    coordinates: [  0.215882790000000,  0.083333333333333,  0.139469135000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 122    coordinates: [  0.715882790000000,  0.083333333333333,  0.139469135000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 123    coordinates: [  0.215882790000000,  0.416666666666667,  0.139469135000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 124    coordinates: [  0.715882790000000,  0.416666666666667,  0.139469135000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 125    coordinates: [  0.215882790000000,  0.750000000000000,  0.139469135000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 126    coordinates: [  0.715882790000000,  0.750000000000000,  0.139469135000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 127    coordinates: [  0.215882790000000,  0.083333333333333,  0.639469135000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 128    coordinates: [  0.715882790000000,  0.083333333333333,  0.639469135000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 129    coordinates: [  0.215882790000000,  0.416666666666667,  0.639469135000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 130    coordinates: [  0.715882790000000,  0.416666666666667,  0.639469135000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 131    coordinates: [  0.215882790000000,  0.750000000000000,  0.639469135000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 132    coordinates: [  0.715882790000000,  0.750000000000000,  0.639469135000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 133    coordinates: [  0.284117210000000,  0.250000000000000,  0.360530865000000 ]    mass: 121.760000    reduced_to: 133  - symbol: Sb # 134    coordinates: [  0.784117210000000,  0.250000000000000,  0.360530865000000 ]    mass: 121.760000    reduced_to: 133  - symbol: Sb # 135    coordinates: [  0.284117210000000,  0.583333333333333,  0.360530865000000 ]    mass: 121.760000    reduced_to: 133  - symbol: Sb # 136    coordinates: [  0.784117210000000,  0.583333333333333,  0.360530865000000 ]    mass: 121.760000    reduced_to: 133  - symbol: Sb # 137    coordinates: [  0.284117210000000,  0.916666666666667,  0.360530865000000 ]    mass: 121.760000    reduced_to: 133  - symbol: Sb # 138    coordinates: [  0.784117210000000,  0.916666666666667,  0.360530865000000 ]    mass: 121.760000    reduced_to: 133  - symbol: Sb # 139    coordinates: [  0.284117210000000,  0.250000000000000,  0.860530865000000 ]    mass: 121.760000    reduced_to: 133  - symbol: Sb # 140    coordinates: [  0.784117210000000,  0.250000000000000,  0.860530865000000 ]    mass: 121.760000    reduced_to: 133  - symbol: Sb # 141    coordinates: [  0.284117210000000,  0.583333333333333,  0.860530865000000 ]    mass: 121.760000    reduced_to: 133  - symbol: Sb # 142    coordinates: [  0.784117210000000,  0.583333333333333,  0.860530865000000 ]    mass: 121.760000    reduced_to: 133  - symbol: Sb # 143    coordinates: [  0.284117210000000,  0.916666666666667,  0.860530865000000 ]    mass: 121.760000    reduced_to: 133  - symbol: Sb # 144    coordinates: [  0.784117210000000,  0.916666666666667,  0.860530865000000 ]    mass: 121.760000    reduced_to: 133born_effective_charge:- # 1 (O)  - [ -0.955259040000000,  0.000000000000000,  0.622258590000000 ]  - [  0.000000000000000, -4.172197690000000,  0.000000000000000 ]  - [  0.452353930000000,  0.000000000000000, -1.956032030000000 ]- # 2 (O)  - [ -0.955259040000000,  0.000000000000000, -0.622258590000000 ]  - [  0.000000000000000, -4.172197690000000,  0.000000000000000 ]  - [ -0.452353930000000,  0.000000000000000, -1.956032030000000 ]- # 3 (O)  - [ -0.955259040000000,  0.000000000000000, -0.622258590000000 ]  - [  0.000000000000000, -4.172197690000000,  0.000000000000000 ]  - [ -0.452353930000000,  0.000000000000000, -1.956032030000000 ]- # 4 (O)  - [ -0.955259040000000,  0.000000000000000,  0.622258590000000 ]  - [  0.000000000000000, -4.172197690000000,  0.000000000000000 ]  - [  0.452353930000000,  0.000000000000000, -1.956032030000000 ]- # 5 (F)  - [ -2.434958660000000,  0.000000000000000,  0.756128310000000 ]  - [  0.000000000000000, -0.872461380000000,  0.000000000000000 ]  - [  0.347236740000000,  0.000000000000000, -1.045179070000000 ]- # 6 (F)  - [ -2.434958660000000,  0.000000000000000, -0.756128310000000 ]  - [  0.000000000000000, -0.872461380000000,  0.000000000000000 ]  - [ -0.347236740000000,  0.000000000000000, -1.045179070000000 ]- # 7 (F)  - [ -2.434958660000000,  0.000000000000000, -0.756128310000000 ]  - [  0.000000000000000, -0.872461380000000,  0.000000000000000 ]  - [ -0.347236740000000,  0.000000000000000, -1.045179070000000 ]- # 8 (F)  - [ -2.434958660000000,  0.000000000000000,  0.756128310000000 ]  - [  0.000000000000000, -0.872461380000000,  0.000000000000000 ]  - [  0.347236740000000,  0.000000000000000, -1.045179070000000 ]- # 9 (Sb)  - [  3.390217700000000,  0.000000000000000,  0.076777740000000 ]  - [  0.000000000000000,  5.044659070000000,  0.000000000000000 ]  - [ -0.050994730000000,  0.000000000000000,  3.001211090000000 ]- # 10 (Sb)  - [  3.390217700000000,  0.000000000000000,  0.076777740000000 ]  - [  0.000000000000000,  5.044659070000000,  0.000000000000000 ]  - [ -0.050994730000000,  0.000000000000000,  3.001211090000001 ]- # 11 (Sb)  - [  3.390217700000000,  0.000000000000000, -0.076777740000000 ]  - [  0.000000000000000,  5.044659070000000,  0.000000000000000 ]  - [  0.050994730000000,  0.000000000000000,  3.001211090000001 ]- # 12 (Sb)  - [  3.390217700000000,  0.000000000000000, -0.076777740000000 ]  - [  0.000000000000000,  5.044659070000000,  0.000000000000000 ]  - [  0.050994730000000,  0.000000000000000,  3.001211090000001 ]dielectric_constant:  - [  3.706711890000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.174311730000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.828280140000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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