# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/34d256c6-3ee8-45ad-b999-9c2dd6cb2260/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 KZnP / P6_3/mmc (194) / materials id 7437](https://mdr.nims.go.jp/datasets/83e72cfe-b256-45c8-bdaa-be3a6bcfcd5b)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P6_3/mmc"  number: 194  Hall_symbol: "-P 6c 2c"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.043544940000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.021772480000000,     3.501812639999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.116774319999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 30.973762  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Zn # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 65.380000  - symbol: Zn # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [     0.247307749719235,     0.142783196554193,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.285566391695930,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.098845735643533 ] # c*unit_cell:  lattice:  - [     4.043544940000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.021772480000000,     3.501812640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.116774319999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Zn # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 6supercell:  lattice:  - [    12.130634820000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.065317440000000,    10.505437919999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.233548639999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.375000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.375000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.375000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.375000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.375000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.375000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.875000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.875000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.875000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.875000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.875000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.875000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: K  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: Zn # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.125000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.125000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.125000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.125000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.125000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.125000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.625000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.625000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.625000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.625000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.625000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.625000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 91    coordinates: [  0.222222223333333,  0.111111110000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 92    coordinates: [  0.555555556666667,  0.111111110000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 93    coordinates: [  0.888888890000000,  0.111111110000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 94    coordinates: [  0.222222223333333,  0.444444443333333,  0.375000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 95    coordinates: [  0.555555556666667,  0.444444443333333,  0.375000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 96    coordinates: [  0.888888890000000,  0.444444443333333,  0.375000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 97    coordinates: [  0.222222223333333,  0.777777776666667,  0.375000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 98    coordinates: [  0.555555556666667,  0.777777776666667,  0.375000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 99    coordinates: [  0.888888890000000,  0.777777776666667,  0.375000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.875000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.875000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.875000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.875000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.875000000000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.875000000000000 ]    mass: 65.380000    reduced_to: 91born_effective_charge:- # 1 (P)  - [ -3.493117850000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.493117850000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.318922990000000 ]- # 2 (P)  - [ -3.493117850000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.493117850000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.318922990000000 ]- # 3 (K)  - [  1.119075770000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.119075770000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.425837230000000 ]- # 4 (K)  - [  1.119075770000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.119075770000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.425837230000000 ]- # 5 (Zn)  - [  2.374042080000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.374042080000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.106914250000000 ]- # 6 (Zn)  - [  2.374042080000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.374042080000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.106914250000000 ]dielectric_constant:  - [ 14.071781070000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 14.071781070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.552386270000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1109974700000000, -0.0010865900000000,  0.0000000000000000 ]  - 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