# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/32e78b84-325a-4032-8043-1ddfa15aa963/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 K4U(PO5)2 / P4_2/nmc (137) / materials id 559639](https://mdr.nims.go.jp/datasets/44fc6f41-c44e-473c-ae50-952cf5ab379b)

## 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: "P4_2/nmc"  number: 137  Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.885221920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.885221920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.962418430000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.252578310000000,  0.672270840000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.247421690000000,  0.827729160000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.747421690000000,  0.672270840000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.252578310000000,  0.000000000000000,  0.327729160000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.752578310000000,  0.827729160000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.747421690000000,  0.000000000000000,  0.327729160000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.247421690000000,  0.500000000000000,  0.172270840000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.752578310000000,  0.500000000000000,  0.172270840000000 ]    mass: 39.098300  - symbol: U  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910  - symbol: P  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.418638400000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.581361600000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.081361600000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.918638400000000 ]    mass: 30.973762  - symbol: O  # 15    coordinates: [  0.815017130000000,  0.500000000000000,  0.848141620000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.323508990000000,  0.003707340000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.176491010000000,  0.500000000000000,  0.503707340000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.676491010000000,  0.003707340000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.684982870000000,  0.000000000000000,  0.651858380000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.154142570000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.823508990000000,  0.496292660000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.345857430000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.823508990000000,  0.500000000000000,  0.503707340000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.184982870000000,  0.151858380000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.184982870000000,  0.500000000000000,  0.848141620000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.676491010000000,  0.000000000000000,  0.996292660000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.176491010000000,  0.496292660000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.323508990000000,  0.000000000000000,  0.996292660000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.815017130000000,  0.151858380000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.315017130000000,  0.000000000000000,  0.651858380000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.654142570000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.845857430000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.315017130000000,  0.348141620000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.684982870000000,  0.348141620000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.145238601111059,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.145238601111059,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.083595136372437 ] # c*unit_cell:  lattice:  - [     6.885221920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.885221920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.962418430000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.252578310000000,  0.672270840000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.247421690000000,  0.827729160000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.747421690000000,  0.672270840000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.252578310000000,  0.000000000000000,  0.327729160000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.752578310000000,  0.827729160000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.747421690000000,  0.000000000000000,  0.327729160000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.247421690000000,  0.500000000000000,  0.172270840000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.752578310000000,  0.500000000000000,  0.172270840000000 ]    mass: 39.098300    reduced_to: 8  - symbol: U  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 9  - symbol: U  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.418638400000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.581361600000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.081361600000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.918638400000000 ]    mass: 30.973762    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.815017130000000,  0.500000000000000,  0.848141620000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.323508990000000,  0.003707340000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.176491010000000,  0.500000000000000,  0.503707340000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.676491010000000,  0.003707340000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.684982870000000,  0.000000000000000,  0.651858380000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.154142570000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.823508990000000,  0.496292660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.345857430000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.823508990000000,  0.500000000000000,  0.503707340000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.184982870000000,  0.151858380000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.184982870000000,  0.500000000000000,  0.848141620000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.676491010000000,  0.000000000000000,  0.996292660000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.176491010000000,  0.496292660000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.323508990000000,  0.000000000000000,  0.996292660000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.815017130000000,  0.151858380000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.315017130000000,  0.000000000000000,  0.651858380000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.654142570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.845857430000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.315017130000000,  0.348141620000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.684982870000000,  0.348141620000000 ]    mass: 15.999400    reduced_to: 34supercell:  lattice:  - [    13.770443840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.770443840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.962418430000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.126289155000000,  0.672270840000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.126289155000000,  0.672270840000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.626289155000000,  0.672270840000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.626289155000000,  0.672270840000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.250000000000000,  0.123710845000000,  0.827729160000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.123710845000000,  0.827729160000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.250000000000000,  0.623710845000000,  0.827729160000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.623710845000000,  0.827729160000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.373710845000000,  0.672270840000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.373710845000000,  0.672270840000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.873710845000000,  0.672270840000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.500000000000000,  0.873710845000000,  0.672270840000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.126289155000000,  0.000000000000000,  0.327729160000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.626289155000000,  0.000000000000000,  0.327729160000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.126289155000000,  0.500000000000000,  0.327729160000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.626289155000000,  0.500000000000000,  0.327729160000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 17    coordinates: [  0.250000000000000,  0.376289155000000,  0.827729160000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.750000000000000,  0.376289155000000,  0.827729160000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.250000000000000,  0.876289155000000,  0.827729160000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.750000000000000,  0.876289155000000,  0.827729160000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 21    coordinates: [  0.373710845000000,  0.000000000000000,  0.327729160000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.873710845000000,  0.000000000000000,  0.327729160000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 23    coordinates: [  0.373710845000000,  0.500000000000000,  0.327729160000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 24    coordinates: [  0.873710845000000,  0.500000000000000,  0.327729160000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 25    coordinates: [  0.123710845000000,  0.250000000000000,  0.172270840000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.623710845000000,  0.250000000000000,  0.172270840000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.123710845000000,  0.750000000000000,  0.172270840000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.623710845000000,  0.750000000000000,  0.172270840000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.376289155000000,  0.250000000000000,  0.172270840000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.876289155000000,  0.250000000000000,  0.172270840000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 31    coordinates: [  0.376289155000000,  0.750000000000000,  0.172270840000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 32    coordinates: [  0.876289155000000,  0.750000000000000,  0.172270840000000 ]    mass: 39.098300    reduced_to: 29  - symbol: U  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 33  - symbol: U  # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 33  - symbol: U  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 33  - symbol: U  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 33  - symbol: U  # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 37  - symbol: U  # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 37  - symbol: U  # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 37  - symbol: U  # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 37  - symbol: P  # 41    coordinates: [  0.000000000000000,  0.250000000000000,  0.418638400000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.500000000000000,  0.250000000000000,  0.418638400000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 43    coordinates: [  0.000000000000000,  0.750000000000000,  0.418638400000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 44    coordinates: [  0.500000000000000,  0.750000000000000,  0.418638400000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.581361600000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.581361600000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.581361600000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.581361600000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 49    coordinates: [  0.250000000000000,  0.000000000000000,  0.081361600000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 50    coordinates: [  0.750000000000000,  0.000000000000000,  0.081361600000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 51    coordinates: [  0.250000000000000,  0.500000000000000,  0.081361600000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 52    coordinates: [  0.750000000000000,  0.500000000000000,  0.081361600000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.918638400000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.918638400000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.918638400000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.918638400000000 ]    mass: 30.973762    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.407508565000000,  0.250000000000000,  0.848141620000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.907508565000000,  0.250000000000000,  0.848141620000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.407508565000000,  0.750000000000000,  0.848141620000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.907508565000000,  0.750000000000000,  0.848141620000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.161754495000000,  0.003707340000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.161754495000000,  0.003707340000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.661754495000000,  0.003707340000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.661754495000000,  0.003707340000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.088245505000000,  0.250000000000000,  0.503707340000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.588245505000000,  0.250000000000000,  0.503707340000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.088245505000000,  0.750000000000000,  0.503707340000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.588245505000000,  0.750000000000000,  0.503707340000000 ]    mass: 15.999400    reduced_to: 65  - 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