# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f8c7bd80-46ed-4ef7-a319-271cb9b29f39/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 BaHI / P4/nmm (129) / materials id 23862](https://mdr.nims.go.jp/datasets/deb1c7f7-a88a-4b21-9d96-b809a202bd55)

## 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:  - [     4.675950640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.675950640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.581949670000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940  - symbol: I  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.658851360000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.341148640000000 ]    mass: 126.904470  - symbol: Ba # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.825979160000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.174020840000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.213860255804582,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.213860255804582,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.131892197063345 ] # c*unit_cell:  lattice:  - [     4.675950640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.675950640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.581949670000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.658851360000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.341148640000000 ]    mass: 126.904470    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.825979160000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.174020840000000 ]    mass: 137.327000    reduced_to: 6supercell:  lattice:  - [    14.027851920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.027851920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.163899340000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: I  # 37    coordinates: [  0.000000000000000,  0.166666666666667,  0.329425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.333333333333333,  0.166666666666667,  0.329425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.666666666666667,  0.166666666666667,  0.329425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.329425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.333333333333333,  0.500000000000000,  0.329425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 42    coordinates: [  0.666666666666667,  0.500000000000000,  0.329425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 43    coordinates: [  0.000000000000000,  0.833333333333333,  0.329425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 44    coordinates: [  0.333333333333333,  0.833333333333333,  0.329425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 45    coordinates: [  0.666666666666667,  0.833333333333333,  0.329425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.829425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.829425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 48    coordinates: [  0.666666666666667,  0.166666666666667,  0.829425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.829425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 50    coordinates: [  0.333333333333333,  0.500000000000000,  0.829425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 51    coordinates: [  0.666666666666667,  0.500000000000000,  0.829425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 52    coordinates: [  0.000000000000000,  0.833333333333333,  0.829425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 53    coordinates: [  0.333333333333333,  0.833333333333333,  0.829425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 54    coordinates: [  0.666666666666667,  0.833333333333333,  0.829425680000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 55    coordinates: [  0.166666666666667,  0.000000000000000,  0.170574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.170574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 57    coordinates: [  0.833333333333333,  0.000000000000000,  0.170574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 58    coordinates: [  0.166666666666667,  0.333333333333333,  0.170574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 59    coordinates: [  0.500000000000000,  0.333333333333333,  0.170574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 60    coordinates: [  0.833333333333333,  0.333333333333333,  0.170574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 61    coordinates: [  0.166666666666667,  0.666666666666667,  0.170574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 62    coordinates: [  0.500000000000000,  0.666666666666667,  0.170574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 63    coordinates: [  0.833333333333333,  0.666666666666667,  0.170574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 64    coordinates: [  0.166666666666667,  0.000000000000000,  0.670574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.670574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 66    coordinates: [  0.833333333333333,  0.000000000000000,  0.670574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 67    coordinates: [  0.166666666666667,  0.333333333333333,  0.670574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 68    coordinates: [  0.500000000000000,  0.333333333333333,  0.670574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 69    coordinates: [  0.833333333333333,  0.333333333333333,  0.670574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 70    coordinates: [  0.166666666666667,  0.666666666666667,  0.670574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 71    coordinates: [  0.500000000000000,  0.666666666666667,  0.670574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 72    coordinates: [  0.833333333333333,  0.666666666666667,  0.670574320000000 ]    mass: 126.904470    reduced_to: 55  - symbol: Ba # 73    coordinates: [  0.166666666666667,  0.000000000000000,  0.412989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.412989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 75    coordinates: [  0.833333333333333,  0.000000000000000,  0.412989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 76    coordinates: [  0.166666666666667,  0.333333333333333,  0.412989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 77    coordinates: [  0.500000000000000,  0.333333333333333,  0.412989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 78    coordinates: [  0.833333333333333,  0.333333333333333,  0.412989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 79    coordinates: [  0.166666666666667,  0.666666666666667,  0.412989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 80    coordinates: [  0.500000000000000,  0.666666666666667,  0.412989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 81    coordinates: [  0.833333333333333,  0.666666666666667,  0.412989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 82    coordinates: [  0.166666666666667,  0.000000000000000,  0.912989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 83    coordinates: [  0.500000000000000,  0.000000000000000,  0.912989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 84    coordinates: [  0.833333333333333,  0.000000000000000,  0.912989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 85    coordinates: [  0.166666666666667,  0.333333333333333,  0.912989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 86    coordinates: [  0.500000000000000,  0.333333333333333,  0.912989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 87    coordinates: [  0.833333333333333,  0.333333333333333,  0.912989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 88    coordinates: [  0.166666666666667,  0.666666666666667,  0.912989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 89    coordinates: [  0.500000000000000,  0.666666666666667,  0.912989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 90    coordinates: [  0.833333333333333,  0.666666666666667,  0.912989580000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 91    coordinates: [  0.000000000000000,  0.166666666666667,  0.087010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 92    coordinates: [  0.333333333333333,  0.166666666666667,  0.087010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 93    coordinates: [  0.666666666666667,  0.166666666666667,  0.087010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 94    coordinates: [  0.000000000000000,  0.500000000000000,  0.087010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 95    coordinates: [  0.333333333333333,  0.500000000000000,  0.087010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 96    coordinates: [  0.666666666666667,  0.500000000000000,  0.087010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 97    coordinates: [  0.000000000000000,  0.833333333333333,  0.087010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 98    coordinates: [  0.333333333333333,  0.833333333333333,  0.087010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 99    coordinates: [  0.666666666666667,  0.833333333333333,  0.087010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 100    coordinates: [  0.000000000000000,  0.166666666666667,  0.587010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 101    coordinates: [  0.333333333333333,  0.166666666666667,  0.587010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 102    coordinates: [  0.666666666666667,  0.166666666666667,  0.587010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.587010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 104    coordinates: [  0.333333333333333,  0.500000000000000,  0.587010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 105    coordinates: [  0.666666666666667,  0.500000000000000,  0.587010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 106    coordinates: [  0.000000000000000,  0.833333333333333,  0.587010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 107    coordinates: [  0.333333333333333,  0.833333333333333,  0.587010420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 108    coordinates: [  0.666666666666667,  0.833333333333333,  0.587010420000000 ]    mass: 137.327000    reduced_to: 91born_effective_charge:- # 1 (H)  - [ -1.144718790000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.144718790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.033835520000000 ]- # 2 (H)  - [ -1.144718790000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.144718790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.033835520000000 ]- # 3 (I)  - [ -1.318475950000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.318475950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.410640480000000 ]- # 4 (I)  - [ -1.318475950000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.318475950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.410640480000000 ]- # 5 (Ba)  - [  2.463194740000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.463194740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.444476000000000 ]- # 6 (Ba)  - [  2.463194740000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.463194740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.444476000000000 ]dielectric_constant:  - [  4.850939060000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.850939060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.879562440000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0203801100000000,  0.0000000000000000, -0.0001634700000000 ]  - 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