# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/13f42904-1e60-4d14-b1f1-60962885c825/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 KNaO / P4/nmm (129) / materials id 6948](https://mdr.nims.go.jp/datasets/db3ca4f3-b0ac-4c65-b8af-68c23da0156e)

## 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: "P4/nmm"  number: 129  Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.991500240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.991500240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.239640410000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.206252450000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.793747550000000 ]    mass: 15.999400  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.365025180000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.634974820000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [     0.250532366246332,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.250532366246332,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.160265645821087 ] # c*unit_cell:  lattice:  - [     3.991500240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.991500240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.239640410000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.206252450000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.793747550000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.365025180000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.634974820000000 ]    mass: 39.098300    reduced_to: 6supercell:  lattice:  - [    11.974500720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.974500720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.479280820000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.166666666666667,  0.103126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.166666666666667,  0.103126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.166666666666667,  0.103126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.103126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.500000000000000,  0.103126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.500000000000000,  0.103126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.833333333333333,  0.103126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.833333333333333,  0.103126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.833333333333333,  0.103126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.166666666666667,  0.603126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.166666666666667,  0.603126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.166666666666667,  0.603126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.603126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.500000000000000,  0.603126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.500000000000000,  0.603126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.833333333333333,  0.603126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.833333333333333,  0.603126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.833333333333333,  0.603126225000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.166666666666667,  0.000000000000000,  0.396873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.396873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.833333333333333,  0.000000000000000,  0.396873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.166666666666667,  0.333333333333333,  0.396873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.333333333333333,  0.396873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.833333333333333,  0.333333333333333,  0.396873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.166666666666667,  0.666666666666667,  0.396873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.666666666666667,  0.396873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.833333333333333,  0.666666666666667,  0.396873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.166666666666667,  0.000000000000000,  0.896873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.896873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.833333333333333,  0.000000000000000,  0.896873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.166666666666667,  0.333333333333333,  0.896873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.333333333333333,  0.896873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.833333333333333,  0.333333333333333,  0.896873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.166666666666667,  0.666666666666667,  0.896873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.896873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.833333333333333,  0.666666666666667,  0.896873775000000 ]    mass: 15.999400    reduced_to: 19  - symbol: Na # 37    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 39    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 40    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 41    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 42    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 43    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 44    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 45    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 46    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 47    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 48    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 49    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 51    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 52    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 53    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 54    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: K  # 73    coordinates: [  0.166666666666667,  0.000000000000000,  0.182512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.182512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 75    coordinates: [  0.833333333333333,  0.000000000000000,  0.182512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 76    coordinates: [  0.166666666666667,  0.333333333333333,  0.182512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 77    coordinates: [  0.500000000000000,  0.333333333333333,  0.182512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 78    coordinates: [  0.833333333333333,  0.333333333333333,  0.182512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 79    coordinates: [  0.166666666666667,  0.666666666666667,  0.182512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 80    coordinates: [  0.500000000000000,  0.666666666666667,  0.182512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 81    coordinates: [  0.833333333333333,  0.666666666666667,  0.182512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 82    coordinates: [  0.166666666666667,  0.000000000000000,  0.682512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 83    coordinates: [  0.500000000000000,  0.000000000000000,  0.682512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 84    coordinates: [  0.833333333333333,  0.000000000000000,  0.682512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 85    coordinates: [  0.166666666666667,  0.333333333333333,  0.682512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 86    coordinates: [  0.500000000000000,  0.333333333333333,  0.682512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 87    coordinates: [  0.833333333333333,  0.333333333333333,  0.682512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 88    coordinates: [  0.166666666666667,  0.666666666666667,  0.682512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 89    coordinates: [  0.500000000000000,  0.666666666666667,  0.682512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 90    coordinates: [  0.833333333333333,  0.666666666666667,  0.682512590000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 91    coordinates: [  0.000000000000000,  0.166666666666667,  0.317487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 92    coordinates: [  0.333333333333333,  0.166666666666667,  0.317487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 93    coordinates: [  0.666666666666667,  0.166666666666667,  0.317487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 94    coordinates: [  0.000000000000000,  0.500000000000000,  0.317487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 95    coordinates: [  0.333333333333333,  0.500000000000000,  0.317487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 96    coordinates: [  0.666666666666667,  0.500000000000000,  0.317487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 97    coordinates: [  0.000000000000000,  0.833333333333333,  0.317487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 98    coordinates: [  0.333333333333333,  0.833333333333333,  0.317487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 99    coordinates: [  0.666666666666667,  0.833333333333333,  0.317487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 100    coordinates: [  0.000000000000000,  0.166666666666667,  0.817487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 101    coordinates: [  0.333333333333333,  0.166666666666667,  0.817487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 102    coordinates: [  0.666666666666667,  0.166666666666667,  0.817487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.817487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 104    coordinates: [  0.333333333333333,  0.500000000000000,  0.817487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 105    coordinates: [  0.666666666666667,  0.500000000000000,  0.817487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 106    coordinates: [  0.000000000000000,  0.833333333333333,  0.817487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 107    coordinates: [  0.333333333333333,  0.833333333333333,  0.817487410000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 108    coordinates: [  0.666666666666667,  0.833333333333333,  0.817487410000000 ]    mass: 39.098300    reduced_to: 91born_effective_charge:- # 1 (O)  - [ -1.946871690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.946871690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.986313520000000 ]- # 2 (O)  - [ -1.946871690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.946871690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.986313520000000 ]- # 3 (Na)  - [  0.901833780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.901833780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.861484570000000 ]- # 4 (Na)  - [  0.901833780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.901833780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.861484570000000 ]- # 5 (K)  - [  1.045037910000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.045037910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.124828950000000 ]- # 6 (K)  - [  1.045037910000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.045037910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.124828950000000 ]dielectric_constant:  - [  3.233888510000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.233888510000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.353646690000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0395169100000000,  0.0000000000000000,  0.0003334200000000 ]  - 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