# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2813f177-dec0-4e52-bc09-523add1b1007/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 K3TiO4F3 / Cmcm (63) / materials id 6305](https://mdr.nims.go.jp/datasets/8da6afb5-2eab-4d62-a8fc-932de8f4e9ca)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.702892280000000,    -4.135152615000000,     0.000000000000000 ] # a  - [     4.702892280000000,     4.135152615000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.894382329999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.531371620000000,  0.048689460000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.468628380000000,  0.951310540000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.048689460000000,  0.531371620000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.951310540000000,  0.468628380000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.435280330000000,  0.275193950000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.564719670000000,  0.724806050000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.275193950000000,  0.435280330000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.724806050000000,  0.564719670000000,  0.750000000000000 ]    mass: 15.999400  - symbol: F  # 9    coordinates: [  0.982478630000000,  0.017521370000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.017521370000000,  0.982478630000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.763174790000000,  0.236825210000000,  0.532489260000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.236825210000000,  0.763174790000000,  0.032489260000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.763174790000000,  0.236825210000000,  0.967510740000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.236825210000000,  0.763174790000000,  0.467510740000000 ]    mass: 18.998403  - symbol: K  # 15    coordinates: [  0.300694550000000,  0.699305450000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.699305450000000,  0.300694550000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.798132150000000,  0.798132150000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.201867850000000,  0.201867850000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.798132150000000,  0.798132150000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.201867850000000,  0.201867850000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Ti # 21    coordinates: [  0.257281680000000,  0.742718320000000,  0.250000000000000 ]    mass: 47.867000  - symbol: Ti # 22    coordinates: [  0.742718320000000,  0.257281680000000,  0.750000000000000 ]    mass: 47.867000  reciprocal_lattice: # without 2pi  - [     0.106317553163263,    -0.120914521555089,     0.000000000000000 ] # a*  - [     0.106317553163263,     0.120914521555089,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.112430516577535 ] # c*unit_cell:  lattice:  - [     9.405784560000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.270305230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.894382329999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.790030540000000,  0.258658920000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.209969460000000,  0.741341080000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.790030540000000,  0.741341080000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.209969460000000,  0.258658920000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.855237140000000,  0.419956810000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.144762860000000,  0.580043190000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.855237140000000,  0.580043190000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.144762860000000,  0.419956810000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.290030540000000,  0.758658920000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.709969460000000,  0.241341080000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.290030540000000,  0.241341080000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.709969460000000,  0.758658920000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.355237140000000,  0.919956810000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.644762860000000,  0.080043190000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.355237140000000,  0.080043190000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.644762860000000,  0.919956810000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.017521370000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.000000000000000,  0.982478630000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.236825210000000,  0.532489260000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.763174790000000,  0.032489260000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.000000000000000,  0.236825210000000,  0.967510740000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.000000000000000,  0.763174790000000,  0.467510740000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.500000000000000,  0.517521370000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.500000000000000,  0.482478630000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 25    coordinates: [  0.500000000000000,  0.736825210000000,  0.532489260000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.263174790000000,  0.032489260000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.736825210000000,  0.967510740000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 28    coordinates: [  0.500000000000000,  0.263174790000000,  0.467510740000000 ]    mass: 18.998403    reduced_to: 22  - symbol: K  # 29    coordinates: [  0.000000000000000,  0.699305450000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.000000000000000,  0.300694550000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.298132150000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.701867850000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.298132150000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.701867850000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.500000000000000,  0.199305450000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 36    coordinates: [  0.500000000000000,  0.800694550000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 37    coordinates: [  0.798132150000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 38    coordinates: [  0.201867850000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 39    coordinates: [  0.798132150000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 40    coordinates: [  0.201867850000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: Ti # 41    coordinates: [  0.000000000000000,  0.742718320000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 41  - symbol: Ti # 42    coordinates: [  0.000000000000000,  0.257281680000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 42  - symbol: Ti # 43    coordinates: [  0.500000000000000,  0.242718320000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 41  - symbol: Ti # 44    coordinates: [  0.500000000000000,  0.757281680000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 42supercell:  lattice:  - [     9.405784560000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.540610460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.894382329999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.790030540000000,  0.129329460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.790030540000000,  0.629329460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.209969460000000,  0.370670540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.209969460000000,  0.870670540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.790030540000000,  0.370670540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.790030540000000,  0.870670540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.209969460000000,  0.129329460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.209969460000000,  0.629329460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.855237140000000,  0.209978405000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.855237140000000,  0.709978405000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.144762860000000,  0.290021595000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.144762860000000,  0.790021595000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.855237140000000,  0.290021595000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.855237140000000,  0.790021595000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.144762860000000,  0.209978405000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.144762860000000,  0.709978405000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.290030540000000,  0.379329460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.290030540000000,  0.879329460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.709969460000000,  0.120670540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.709969460000000,  0.620670540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 21    coordinates: [  0.290030540000000,  0.120670540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.290030540000000,  0.620670540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.709969460000000,  0.379329460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.709969460000000,  0.879329460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.355237140000000,  0.459978405000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.355237140000000,  0.959978405000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.644762860000000,  0.040021595000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.644762860000000,  0.540021595000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 29    coordinates: [  0.355237140000000,  0.040021595000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.355237140000000,  0.540021595000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.644762860000000,  0.459978405000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.644762860000000,  0.959978405000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: F  # 33    coordinates: [  0.000000000000000,  0.008760685000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.000000000000000,  0.508760685000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.000000000000000,  0.491239315000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.000000000000000,  0.991239315000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.118412605000000,  0.532489260000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.000000000000000,  0.618412605000000,  0.532489260000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.000000000000000,  0.381587395000000,  0.032489260000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.000000000000000,  0.881587395000000,  0.032489260000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.000000000000000,  0.118412605000000,  0.967510740000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.000000000000000,  0.618412605000000,  0.967510740000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.381587395000000,  0.467510740000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.000000000000000,  0.881587395000000,  0.467510740000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.500000000000000,  0.258760685000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 46    coordinates: [  0.500000000000000,  0.758760685000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 47    coordinates: [  0.500000000000000,  0.241239315000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 48    coordinates: [  0.500000000000000,  0.741239315000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 49    coordinates: [  0.500000000000000,  0.368412605000000,  0.532489260000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 50    coordinates: [  0.500000000000000,  0.868412605000000,  0.532489260000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 51    coordinates: [  0.500000000000000,  0.131587395000000,  0.032489260000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 52    coordinates: [  0.500000000000000,  0.631587395000000,  0.032489260000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 53    coordinates: [  0.500000000000000,  0.368412605000000,  0.967510740000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 54    coordinates: [  0.500000000000000,  0.868412605000000,  0.967510740000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 55    coordinates: [  0.500000000000000,  0.131587395000000,  0.467510740000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 56    coordinates: [  0.500000000000000,  0.631587395000000,  0.467510740000000 ]    mass: 18.998403    reduced_to: 43  - symbol: K  # 57    coordinates: [  0.000000000000000,  0.349652725000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 58    coordinates: [  0.000000000000000,  0.849652725000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 59    coordinates: [  0.000000000000000,  0.150347275000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 59  - symbol: K  # 60    coordinates: [  0.000000000000000,  0.650347275000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 59  - symbol: K  # 61    coordinates: [  0.298132150000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.298132150000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 63    coordinates: [  0.701867850000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 63  - symbol: K  # 64    coordinates: [  0.701867850000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 63  - symbol: K  # 65    coordinates: [  0.298132150000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.298132150000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 67    coordinates: [  0.701867850000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 68    coordinates: [  0.701867850000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 67  - 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