# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f394332b-bcd1-4943-8283-6739fb713e9a/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 K2P3 / Fmmm (69) / materials id 8262](https://mdr.nims.go.jp/datasets/b0503f0f-ab11-4856-a1f0-e2d93e94e46b)

## 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: "Fmmm"  number: 69  Hall_symbol: "-F 2 2"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.661059110000000,     7.076694860000000 ] # a  - [     4.292574885000000,     0.000000000000000,     7.076694860000000 ] # b  - [     4.292574885000000,     4.661059110000000,     0.000000000000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.293647790000000,  0.858884090000000,  0.706352210000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.141115910000000,  0.706352210000000,  0.858884090000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.706352210000000,  0.141115910000000,  0.293647790000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.858884090000000,  0.293647790000000,  0.141115910000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.153484250000000,  0.153484250000000,  0.846515750000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.846515750000000,  0.846515750000000,  0.153484250000000 ]    mass: 30.973762  - symbol: K  # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.728471350000000,  0.271528650000000,  0.728471350000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.271528650000000,  0.728471350000000,  0.271528650000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [    -0.116480204398344,     0.107271756954827,     0.070654452380896 ] # a*  - [     0.116480204398344,    -0.107271756954827,     0.070654452380896 ] # b*  - [     0.116480204398344,     0.107271756954827,    -0.070654452380896 ] # c*unit_cell:  lattice:  - [     8.585149769999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.322118220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.153389720000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.782618150000000,  0.000000000000000,  0.076265940000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.282618150000000,  0.000000000000000,  0.423734060000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.717381850000000,  0.000000000000000,  0.423734060000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.217381850000000,  0.000000000000000,  0.076265940000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.153484250000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.346515750000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.782618150000000,  0.500000000000000,  0.576265940000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 8    coordinates: [  0.282618150000000,  0.500000000000000,  0.923734060000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 9    coordinates: [  0.717381850000000,  0.500000000000000,  0.923734060000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 10    coordinates: [  0.217381850000000,  0.500000000000000,  0.576265940000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.653484250000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.846515750000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 13    coordinates: [  0.282618150000000,  0.000000000000000,  0.576265940000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 14    coordinates: [  0.782618150000000,  0.000000000000000,  0.923734060000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 15    coordinates: [  0.217381850000000,  0.000000000000000,  0.923734060000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 16    coordinates: [  0.717381850000000,  0.000000000000000,  0.576265940000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.653484250000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.846515750000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 19    coordinates: [  0.282618150000000,  0.500000000000000,  0.076265940000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 20    coordinates: [  0.782618150000000,  0.500000000000000,  0.423734060000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 21    coordinates: [  0.217381850000000,  0.500000000000000,  0.423734060000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 22    coordinates: [  0.717381850000000,  0.500000000000000,  0.076265940000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.153484250000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.346515750000000 ]    mass: 30.973762    reduced_to: 6  - symbol: K  # 25    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.500000000000000,  0.228471350000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.500000000000000,  0.771528650000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 31    coordinates: [  0.500000000000000,  0.728471350000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 32    coordinates: [  0.500000000000000,  0.271528650000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 35    coordinates: [  0.000000000000000,  0.228471350000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 36    coordinates: [  0.000000000000000,  0.771528650000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 37    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 38    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 39    coordinates: [  0.000000000000000,  0.728471350000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 40    coordinates: [  0.000000000000000,  0.271528650000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28supercell:  lattice:  - [    17.170299539999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.322118220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.153389720000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.391309075000000,  0.000000000000000,  0.076265940000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.891309075000000,  0.000000000000000,  0.076265940000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.141309075000000,  0.000000000000000,  0.423734060000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.641309075000000,  0.000000000000000,  0.423734060000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 5    coordinates: [  0.358690925000000,  0.000000000000000,  0.423734060000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.858690925000000,  0.000000000000000,  0.423734060000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.108690925000000,  0.000000000000000,  0.076265940000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.608690925000000,  0.000000000000000,  0.076265940000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.153484250000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.153484250000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.250000000000000,  0.000000000000000,  0.346515750000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.750000000000000,  0.000000000000000,  0.346515750000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 13    coordinates: [  0.391309075000000,  0.500000000000000,  0.576265940000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 14    coordinates: [  0.891309075000000,  0.500000000000000,  0.576265940000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 15    coordinates: [  0.141309075000000,  0.500000000000000,  0.923734060000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 16    coordinates: [  0.641309075000000,  0.500000000000000,  0.923734060000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 17    coordinates: [  0.358690925000000,  0.500000000000000,  0.923734060000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 18    coordinates: [  0.858690925000000,  0.500000000000000,  0.923734060000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 19    coordinates: [  0.108690925000000,  0.500000000000000,  0.576265940000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 20    coordinates: [  0.608690925000000,  0.500000000000000,  0.576265940000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.653484250000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.653484250000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.846515750000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.846515750000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 25    coordinates: [  0.141309075000000,  0.000000000000000,  0.576265940000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 26    coordinates: [  0.641309075000000,  0.000000000000000,  0.576265940000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 27    coordinates: [  0.391309075000000,  0.000000000000000,  0.923734060000000 ]    mass: 30.973762    reduced_to: 3  - 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