# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/248f1259-144c-4589-a694-aa491b93b571/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 KNa(BH4)2 / P3m1 (156) / materials id 571414](https://mdr.nims.go.jp/datasets/563f5d32-3753-4ab1-a775-fb32c4604e85)

## 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: "P3m1"  number: 156  Hall_symbol: "P 3 -2\""supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.627569220000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.313784620000000,     4.007592490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.930331560000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.844498770000000 ]    mass: 39.098300  - symbol: Na # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.301595990000000 ]    mass: 22.989769  - symbol: B  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.666015880000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.145523930000000 ]    mass: 10.811000  - symbol: H  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.843961470000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.968753610000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.811659490000000,  0.188340510000000,  0.206735840000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.478851320000000,  0.521148680000000,  0.608494260000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.811659490000000,  0.623319000000000,  0.206735840000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.376681000000000,  0.188340510000000,  0.206735840000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.042297380000000,  0.521148680000000,  0.608494260000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.478851320000000,  0.957702620000000,  0.608494260000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.216096173273449,     0.124763184732129,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.249526368385824,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.144293240711848 ] # c*unit_cell:  lattice:  - [     4.627569220000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.313784620000000,     4.007592490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.930331560000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.844498770000000 ]    mass: 39.098300    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.301595990000000 ]    mass: 22.989769    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.666015880000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.145523930000000 ]    mass: 10.811000    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.843961470000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.968753610000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.811659490000000,  0.188340510000000,  0.206735840000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.478851320000000,  0.521148680000000,  0.608494260000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.811659490000000,  0.623319000000000,  0.206735840000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.376681000000000,  0.188340510000000,  0.206735840000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.042297380000000,  0.521148680000000,  0.608494260000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.478851320000000,  0.957702620000000,  0.608494260000000 ]    mass: 1.007940    reduced_to: 12supercell:  lattice:  - [     9.255138440000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.627569240000000,     8.015184980000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.860663120000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.422249385000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.422249385000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.422249385000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.422249385000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.922249385000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.922249385000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.922249385000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.922249385000000 ]    mass: 39.098300    reduced_to: 1  - symbol: Na # 9    coordinates: [  0.166666665000000,  0.333333335000000,  0.150797995000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.666666665000000,  0.333333335000000,  0.150797995000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.166666665000000,  0.833333335000000,  0.150797995000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.666666665000000,  0.833333335000000,  0.150797995000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.650797995000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.650797995000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.650797995000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.650797995000000 ]    mass: 22.989769    reduced_to: 9  - symbol: B  # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.333007940000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.333007940000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.333007940000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.333007940000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.833007940000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.833007940000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.833007940000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.833007940000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.072761965000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.072761965000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.072761965000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.072761965000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 29    coordinates: [  0.333333335000000,  0.166666665000000,  0.572761965000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 30    coordinates: [  0.833333335000000,  0.166666665000000,  0.572761965000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 31    coordinates: [  0.333333335000000,  0.666666665000000,  0.572761965000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 32    coordinates: [  0.833333335000000,  0.666666665000000,  0.572761965000000 ]    mass: 10.811000    reduced_to: 25  - symbol: H  # 33    coordinates: [  0.166666665000000,  0.333333335000000,  0.421980735000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.666666665000000,  0.333333335000000,  0.421980735000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.166666665000000,  0.833333335000000,  0.421980735000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 36    coordinates: [  0.666666665000000,  0.833333335000000,  0.421980735000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 37    coordinates: [  0.166666665000000,  0.333333335000000,  0.921980735000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 38    coordinates: [  0.666666665000000,  0.333333335000000,  0.921980735000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 39    coordinates: [  0.166666665000000,  0.833333335000000,  0.921980735000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 40    coordinates: [  0.666666665000000,  0.833333335000000,  0.921980735000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 41    coordinates: [  0.333333335000000,  0.166666665000000,  0.484376805000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.833333335000000,  0.166666665000000,  0.484376805000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 43    coordinates: [  0.333333335000000,  0.666666665000000,  0.484376805000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 44    coordinates: [  0.833333335000000,  0.666666665000000,  0.484376805000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 45    coordinates: [  0.333333335000000,  0.166666665000000,  0.984376805000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 46    coordinates: [  0.833333335000000,  0.166666665000000,  0.984376805000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 47    coordinates: [  0.333333335000000,  0.666666665000000,  0.984376805000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 48    coordinates: [  0.833333335000000,  0.666666665000000,  0.984376805000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 49    coordinates: [  0.405829745000000,  0.094170255000000,  0.103367920000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.905829745000000,  0.094170255000000,  0.103367920000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 51    coordinates: [  0.405829745000000,  0.594170255000000,  0.103367920000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 52    coordinates: [  0.905829745000000,  0.594170255000000,  0.103367920000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 53    coordinates: [  0.405829745000000,  0.094170255000000,  0.603367920000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 54    coordinates: [  0.905829745000000,  0.094170255000000,  0.603367920000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 55    coordinates: [  0.405829745000000,  0.594170255000000,  0.603367920000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 56    coordinates: [  0.905829745000000,  0.594170255000000,  0.603367920000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 57    coordinates: [  0.239425660000000,  0.260574340000000,  0.304247130000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 58    coordinates: [  0.739425660000000,  0.260574340000000,  0.304247130000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 59    coordinates: [  0.239425660000000,  0.760574340000000,  0.304247130000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 60    coordinates: [  0.739425660000000,  0.760574340000000,  0.304247130000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 61    coordinates: [  0.239425660000000,  0.260574340000000,  0.804247130000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 62    coordinates: [  0.739425660000000,  0.260574340000000,  0.804247130000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 63    coordinates: [  0.239425660000000,  0.760574340000000,  0.804247130000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 64    coordinates: [  0.739425660000000,  0.760574340000000,  0.804247130000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 65    coordinates: [  0.405829745000000,  0.311659500000000,  0.103367920000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 66    coordinates: [  0.905829745000000,  0.311659500000000,  0.103367920000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 67    coordinates: [  0.405829745000000,  0.811659500000000,  0.103367920000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 68    coordinates: [  0.905829745000000,  0.811659500000000,  0.103367920000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 69    coordinates: [  0.405829745000000,  0.311659500000000,  0.603367920000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 70    coordinates: [  0.905829745000000,  0.311659500000000,  0.603367920000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 71    coordinates: [  0.405829745000000,  0.811659500000000,  0.603367920000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 72    coordinates: [  0.905829745000000,  0.811659500000000,  0.603367920000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 73    coordinates: [  0.188340500000000,  0.094170255000000,  0.103367920000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 74    coordinates: [  0.688340500000000,  0.094170255000000,  0.103367920000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 75    coordinates: [  0.188340500000000,  0.594170255000000,  0.103367920000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 76    coordinates: [  0.688340500000000,  0.594170255000000,  0.103367920000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 77    coordinates: [  0.188340500000000,  0.094170255000000,  0.603367920000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 78    coordinates: [  0.688340500000000,  0.094170255000000,  0.603367920000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 79    coordinates: [  0.188340500000000,  0.594170255000000,  0.603367920000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 80    coordinates: [  0.688340500000000,  0.594170255000000,  0.603367920000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 81    coordinates: [  0.021148690000000,  0.260574340000000,  0.304247130000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 82    coordinates: [  0.521148690000000,  0.260574340000000,  0.304247130000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 83    coordinates: [  0.021148690000000,  0.760574340000000,  0.304247130000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 84    coordinates: [  0.521148690000000,  0.760574340000000,  0.304247130000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 85    coordinates: [  0.021148690000000,  0.260574340000000,  0.804247130000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 86    coordinates: [  0.521148690000000,  0.260574340000000,  0.804247130000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 87    coordinates: [  0.021148690000000,  0.760574340000000,  0.804247130000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 88    coordinates: [  0.521148690000000,  0.760574340000000,  0.804247130000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 89    coordinates: [  0.239425660000000,  0.478851310000000,  0.304247130000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 90    coordinates: [  0.739425660000000,  0.478851310000000,  0.304247130000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 91    coordinates: [  0.239425660000000,  0.978851310000000,  0.304247130000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 92    coordinates: [  0.739425660000000,  0.978851310000000,  0.304247130000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 93    coordinates: [  0.239425660000000,  0.478851310000000,  0.804247130000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 94    coordinates: [  0.739425660000000,  0.478851310000000,  0.804247130000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 95    coordinates: [  0.239425660000000,  0.978851310000000,  0.804247130000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 96    coordinates: [  0.739425660000000,  0.978851310000000,  0.804247130000000 ]    mass: 1.007940    reduced_to: 89born_effective_charge:- # 1 (K)  - [  1.177432380000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.177432380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.928927670000000 ]- # 2 (Na)  - [  1.010420520000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.010420520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.206624060000000 ]- # 3 (B)  - [  0.049396760000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.049396760000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.005458870000000 ]- # 4 (B)  - [  0.095579140000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.095579140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.085086260000000 ]- # 5 (H)  - [ -0.173988740000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.173988740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.578595020000000 ]- # 6 (H)  - [ -0.161976700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.161976700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.475114160000000 ]- # 7 (H)  - [ -0.458783720000000,  0.161104610000000, -0.118978740000000 ]  - [  0.161104610000000, -0.272756130000000,  0.068692410000000 ]  - [ -0.113982290000000,  0.065807710000000, -0.187599280000000 ]- # 8 (H)  - [ -0.370305470000000,  0.122030400000000,  0.086037230000000 ]  - [  0.122030400000000, -0.229396900000000, -0.049673620000000 ]  - [  0.091446470000000, -0.052796640000000, -0.203196620000000 ]- # 9 (H)  - [ -0.179742342573215,  0.000000004170210, -0.000000002181836 ]  - [  0.000000004574586, -0.551797507426784, -0.137384816814716 ]  - [ -0.000000003553355, -0.131615413276577, -0.187599280000000 ]- # 10 (H)  - [ -0.458783712426785, -0.161104613384210,  0.118978742181836 ]  - [ -0.161104615360586, -0.272756137573215,  0.068692406814716 ]  - [  0.113982293553355,  0.065807703276577, -0.187599280000000 ]- # 11 (H)  - [ -0.370305468933977, -0.122030399866956, -0.086037231871924 ]  - [ -0.122030401363982, -0.229396901066023, -0.049673617187104 ]  - [ -0.091446466417079, -0.052796645749436, -0.203196620000000 ]- # 12 (H)  - [ -0.158942616066023,  0.000000000462320,  0.000000001871924 ]  - [  0.000000000768618, -0.440759753933977,  0.099347237187104 ]  - [ -0.000000003582921,  0.105593285749436, -0.203196620000000 ]dielectric_constant:  - [  2.459857050000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.459857050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.369872600000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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