# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09b6730a-6930-40a2-ae04-6a1de3cd85f4/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 K3SeO4F / I4/mcm (140) / materials id 9405](https://mdr.nims.go.jp/datasets/b4fab0e8-172f-484e-b530-bc63d39c330c)

## 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:  - [    -3.673928750000000,     3.673928750000000,     5.764406400000000 ] # a  - [     3.673928750000000,    -3.673928750000000,     5.764406400000000 ] # b  - [     3.673928750000000,     3.673928750000000,    -5.764406400000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.464751610000000,  0.964751610000000,  0.757899120000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.793147510000000,  0.293147510000000,  0.757899120000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.535248390000000,  0.035248390000000,  0.242100880000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.293147510000000,  0.535248390000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.035248390000000,  0.793147510000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.706852490000000,  0.464751610000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.964751610000000,  0.206852490000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.206852490000000,  0.706852490000000,  0.242100880000000 ]    mass: 15.999400  - symbol: F  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: K  # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.187150650000000,  0.687150650000000,  0.874301300000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.312849350000000,  0.187150650000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.687150650000000,  0.812849350000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.812849350000000,  0.312849350000000,  0.125698700000000 ]    mass: 39.098300  - symbol: Se # 17    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.136094092733834,     0.086739200067504 ] # a*  - [     0.136094092733834,     0.000000000000000,     0.086739200067504 ] # b*  - [     0.136094092733834,     0.136094092733834,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.347857500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.347857500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.528812800000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.628949560000000,  0.128949560000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.128949560000000,  0.628949560000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.871050440000000,  0.371050440000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.371050440000000,  0.128949560000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.628949560000000,  0.871050440000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.128949560000000,  0.371050440000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.871050440000000,  0.628949560000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.371050440000000,  0.871050440000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.128949560000000,  0.628949560000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.628949560000000,  0.128949560000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.371050440000000,  0.871050440000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.871050440000000,  0.628949560000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.128949560000000,  0.371050440000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.628949560000000,  0.871050440000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.371050440000000,  0.128949560000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.871050440000000,  0.371050440000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 8  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: K  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.187150650000000,  0.687150650000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.687150650000000,  0.812849350000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 24  - symbol: K  # 25    coordinates: [  0.312849350000000,  0.187150650000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.812849350000000,  0.312849350000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 29    coordinates: [  0.687150650000000,  0.187150650000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 30    coordinates: [  0.187150650000000,  0.312849350000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 24  - symbol: K  # 31    coordinates: [  0.812849350000000,  0.687150650000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 32    coordinates: [  0.312849350000000,  0.812849350000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: Se # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 34supercell:  lattice:  - [    14.695715000000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.695715000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.528812800000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.314474780000000,  0.064474780000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.814474780000000,  0.064474780000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.314474780000000,  0.564474780000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.814474780000000,  0.564474780000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.064474780000000,  0.314474780000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.564474780000000,  0.314474780000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.064474780000000,  0.814474780000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.564474780000000,  0.814474780000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.435525220000000,  0.185525220000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.935525220000000,  0.185525220000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.435525220000000,  0.685525220000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.935525220000000,  0.685525220000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.185525220000000,  0.064474780000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.685525220000000,  0.064474780000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.185525220000000,  0.564474780000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.685525220000000,  0.564474780000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.314474780000000,  0.435525220000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.814474780000000,  0.435525220000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.314474780000000,  0.935525220000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.814474780000000,  0.935525220000000,  0.164197950000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.064474780000000,  0.185525220000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.564474780000000,  0.185525220000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.064474780000000,  0.685525220000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.564474780000000,  0.685525220000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.435525220000000,  0.314474780000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.935525220000000,  0.314474780000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.435525220000000,  0.814474780000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.935525220000000,  0.814474780000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.185525220000000,  0.435525220000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.685525220000000,  0.435525220000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.185525220000000,  0.935525220000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.685525220000000,  0.935525220000000,  0.335802050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.064474780000000,  0.314474780000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.564474780000000,  0.314474780000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.064474780000000,  0.814474780000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 36    coordinates: [  0.564474780000000,  0.814474780000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 37    coordinates: [  0.314474780000000,  0.064474780000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.814474780000000,  0.064474780000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.314474780000000,  0.564474780000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 40    coordinates: [  0.814474780000000,  0.564474780000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 41    coordinates: [  0.185525220000000,  0.435525220000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.685525220000000,  0.435525220000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.185525220000000,  0.935525220000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 44    coordinates: [  0.685525220000000,  0.935525220000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 45    coordinates: [  0.435525220000000,  0.314474780000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.935525220000000,  0.314474780000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.435525220000000,  0.814474780000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 48    coordinates: [  0.935525220000000,  0.814474780000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 49    coordinates: [  0.064474780000000,  0.185525220000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 50    coordinates: [  0.564474780000000,  0.185525220000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 51    coordinates: [  0.064474780000000,  0.685525220000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 52    coordinates: [  0.564474780000000,  0.685525220000000,  0.664197950000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 53    coordinates: [  0.314474780000000,  0.435525220000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 54    coordinates: [  0.814474780000000,  0.435525220000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 55    coordinates: [  0.314474780000000,  0.935525220000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 56    coordinates: [  0.814474780000000,  0.935525220000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 57    coordinates: [  0.185525220000000,  0.064474780000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 58    coordinates: [  0.685525220000000,  0.064474780000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 59    coordinates: [  0.185525220000000,  0.564474780000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 60    coordinates: [  0.685525220000000,  0.564474780000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 61    coordinates: [  0.435525220000000,  0.185525220000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 62    coordinates: [  0.935525220000000,  0.185525220000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 63    coordinates: [  0.435525220000000,  0.685525220000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 64    coordinates: [  0.935525220000000,  0.685525220000000,  0.835802050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: F  # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 69  - 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