# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f42bec8c-f4c6-4c64-acb6-69790940b92b/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 / Fddd (70) / materials id 569857](https://mdr.nims.go.jp/datasets/7d439e10-d98d-429e-9967-26dbe621a321)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     7.326825140000000,     9.326517445000000 ] # a  - [     4.157738750000000,     0.000000000000000,     9.326517445000000 ] # b  - [     4.157738750000000,     7.326825140000000,     0.000000000000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.874874310000000,  0.874874310000000,  0.625125690000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.625125690000000,  0.625125690000000,  0.874874310000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.135324680000000,  0.135324680000000,  0.864675320000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.864675320000000,  0.864675320000000,  0.135324680000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.385324680000000,  0.385324680000000,  0.114675320000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.624874310000000,  0.624874310000000,  0.375125690000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.375125690000000,  0.375125690000000,  0.624874310000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.114675320000000,  0.114675320000000,  0.385324680000000 ]    mass: 39.098300  - symbol: P  # 9    coordinates: [  0.300880940000000,  0.702821940000000,  0.846532200000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.397194530000000,  0.102805470000000,  0.397194530000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.147194530000000,  0.852805470000000,  0.147194530000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.547178060000000,  0.949119060000000,  0.100235080000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.852805470000000,  0.147194530000000,  0.852805470000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.149764920000000,  0.846532200000000,  0.702821940000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.100235080000000,  0.403467800000000,  0.547178060000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.102805470000000,  0.397194530000000,  0.102805470000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.846532200000000,  0.149764920000000,  0.300880940000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.949119060000000,  0.547178060000000,  0.403467800000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.702821940000000,  0.300880940000000,  0.149764920000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.403467800000000,  0.100235080000000,  0.949119060000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [    -0.120257676122628,     0.068242381993028,     0.053610578969973 ] # a*  - [     0.120257676122628,    -0.068242381993028,     0.053610578969973 ] # b*  - [     0.120257676122628,     0.068242381993028,    -0.053610578969973 ] # c*unit_cell:  lattice:  - [     8.315477500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.653650280000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.653034890000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.374874310000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.625125690000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.135324680000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.364675320000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.385324680000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.124874310000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.375125690000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.614675320000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.874874310000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.125125690000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.635324680000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.864675320000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 13    coordinates: [  0.750000000000000,  0.250000000000000,  0.885324680000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.624874310000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.875125690000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 16    coordinates: [  0.250000000000000,  0.250000000000000,  0.114675320000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 17    coordinates: [  0.750000000000000,  0.750000000000000,  0.874874310000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.250000000000000,  0.750000000000000,  0.125125690000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.635324680000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.864675320000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 21    coordinates: [  0.250000000000000,  0.750000000000000,  0.885324680000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.624874310000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.875125690000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.114675320000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 25    coordinates: [  0.750000000000000,  0.250000000000000,  0.374874310000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.625125690000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.135324680000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.364675320000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.385324680000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.124874310000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.375125690000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 32    coordinates: [  0.750000000000000,  0.250000000000000,  0.614675320000000 ]    mass: 39.098300    reduced_to: 8  - symbol: P  # 33    coordinates: [  0.774677070000000,  0.573706570000000,  0.501851440000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.250000000000000,  0.397194530000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.000000000000000,  0.647194530000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.524677070000000,  0.823706570000000,  0.248148560000000 ]    mass: 30.973762    reduced_to: 36  - symbol: P  # 37    coordinates: [  0.500000000000000,  0.852805470000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.774677070000000,  0.426293430000000,  0.498148560000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.975322930000000,  0.823706570000000,  0.251851440000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.750000000000000,  0.602805470000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 41    coordinates: [  0.225322930000000,  0.573706570000000,  0.498148560000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.975322930000000,  0.676293430000000,  0.248148560000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 43    coordinates: [  0.225322930000000,  0.426293430000000,  0.501851440000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 44    coordinates: [  0.524677070000000,  0.676293430000000,  0.251851440000000 ]    mass: 30.973762    reduced_to: 44  - symbol: P  # 45    coordinates: [  0.774677070000000,  0.073706570000000,  0.001851440000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 46    coordinates: [  0.250000000000000,  0.897194530000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 47    coordinates: [  0.000000000000000,  0.147194530000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 48    coordinates: [  0.524677070000000,  0.323706570000000,  0.748148560000000 ]    mass: 30.973762    reduced_to: 36  - symbol: P  # 49    coordinates: [  0.500000000000000,  0.352805470000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 50    coordinates: [  0.774677070000000,  0.926293430000000,  0.998148560000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 51    coordinates: [  0.975322930000000,  0.323706570000000,  0.751851440000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 52    coordinates: [  0.750000000000000,  0.102805470000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 53    coordinates: [  0.225322930000000,  0.073706570000000,  0.998148560000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 54    coordinates: [  0.975322930000000,  0.176293430000000,  0.748148560000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 55    coordinates: [  0.225322930000000,  0.926293430000000,  0.001851440000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 56    coordinates: [  0.524677070000000,  0.176293430000000,  0.751851440000000 ]    mass: 30.973762    reduced_to: 44  - symbol: P  # 57    coordinates: [  0.274677070000000,  0.573706570000000,  0.001851440000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 58    coordinates: [  0.750000000000000,  0.397194530000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 59    coordinates: [  0.500000000000000,  0.647194530000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 60    coordinates: [  0.024677070000000,  0.823706570000000,  0.748148560000000 ]    mass: 30.973762    reduced_to: 36  - symbol: P  # 61    coordinates: [  0.000000000000000,  0.852805470000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 62    coordinates: [  0.274677070000000,  0.426293430000000,  0.998148560000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 63    coordinates: [  0.475322930000000,  0.823706570000000,  0.751851440000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 64    coordinates: [  0.250000000000000,  0.602805470000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 65    coordinates: [  0.725322930000000,  0.573706570000000,  0.998148560000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 66    coordinates: [  0.475322930000000,  0.676293430000000,  0.748148560000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 67    coordinates: [  0.725322930000000,  0.426293430000000,  0.001851440000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 68    coordinates: [  0.024677070000000,  0.676293430000000,  0.751851440000000 ]    mass: 30.973762    reduced_to: 44  - symbol: P  # 69    coordinates: [  0.274677070000000,  0.073706570000000,  0.501851440000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 70    coordinates: [  0.750000000000000,  0.897194530000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 71    coordinates: [  0.500000000000000,  0.147194530000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 72    coordinates: [  0.024677070000000,  0.323706570000000,  0.248148560000000 ]    mass: 30.973762    reduced_to: 36  - symbol: P  # 73    coordinates: [  0.000000000000000,  0.352805470000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 74    coordinates: [  0.274677070000000,  0.926293430000000,  0.498148560000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 75    coordinates: [  0.475322930000000,  0.323706570000000,  0.251851440000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 76    coordinates: [  0.250000000000000,  0.102805470000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 77    coordinates: [  0.725322930000000,  0.073706570000000,  0.498148560000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 78    coordinates: [  0.475322930000000,  0.176293430000000,  0.248148560000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 79    coordinates: [  0.725322930000000,  0.926293430000000,  0.501851440000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 80    coordinates: [  0.024677070000000,  0.176293430000000,  0.251851440000000 ]    mass: 30.973762    reduced_to: 44supercell:  lattice:  - [     8.315477500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.653650280000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.653034890000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.374874310000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.625125690000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.135324680000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.364675320000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.385324680000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.124874310000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.375125690000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.614675320000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.874874310000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.125125690000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.635324680000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.864675320000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 13    coordinates: [  0.750000000000000,  0.250000000000000,  0.885324680000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.624874310000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.875125690000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 16    coordinates: [  0.250000000000000,  0.250000000000000,  0.114675320000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 17    coordinates: [  0.750000000000000,  0.750000000000000,  0.874874310000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.250000000000000,  0.750000000000000,  0.125125690000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.635324680000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.864675320000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 21    coordinates: [  0.250000000000000,  0.750000000000000,  0.885324680000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.624874310000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.875125690000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.114675320000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 25    coordinates: [  0.750000000000000,  0.250000000000000,  0.374874310000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.625125690000000 ]    mass: 39.098300    reduced_to: 2  - 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