# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/48b89de8-00a3-4ca9-badb-d3b22c3ac651/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 Rb4I2O / I4/mmm (139) / materials id 760417](https://mdr.nims.go.jp/datasets/75a66aae-d4f2-4869-be9e-fba23977a195)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.777907430000000,     2.777907430000000,     9.069770790000000 ] # a  - [     2.777907430000000,    -2.777907430000000,     9.069770790000000 ] # b  - [     2.777907430000000,     2.777907430000000,    -9.069770790000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.148749340000000,  0.148749340000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.851250660000000,  0.851250660000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: I  # 5    coordinates: [  0.356286090000000,  0.356286090000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.643713910000000,  0.643713910000000,  0.000000000000000 ]    mass: 126.904470  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.179991598928118,     0.055128184777424 ] # a*  - [     0.179991598928118,     0.000000000000000,     0.055128184777424 ] # b*  - [     0.179991598928118,     0.179991598928118,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.555814860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.555814860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.139541579999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.148749340000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.351250660000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.648749340000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.851250660000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.356286090000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.143713910000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.856286090000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.643713910000000 ]    mass: 126.904470    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13supercell:  lattice:  - [    16.667444580000002,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.667444580000002,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.139541579999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.148749340000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.148749340000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.148749340000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.148749340000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.148749340000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.148749340000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.148749340000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.148749340000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.148749340000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.351250660000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.351250660000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.351250660000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.351250660000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.351250660000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.351250660000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.351250660000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.351250660000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.351250660000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 28    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 29    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 30    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 28  - 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symbol: Rb # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 41    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 42    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 43    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 44    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 45    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 46    coordinates: [  0.166666666666667,  0.166666666666667,  0.648749340000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 47    coordinates: [  0.500000000000000,  0.166666666666667,  0.648749340000000 ]    mass: 85.467800    reduced_to: 10  - 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symbol: I  # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.356286090000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.356286090000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 82    coordinates: [  0.166666666666667,  0.166666666666667,  0.143713910000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 83    coordinates: [  0.500000000000000,  0.166666666666667,  0.143713910000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 84    coordinates: [  0.833333333333333,  0.166666666666667,  0.143713910000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 85    coordinates: [  0.166666666666667,  0.500000000000000,  0.143713910000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 86    coordinates: [  0.500000000000000,  0.500000000000000,  0.143713910000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 87    coordinates: [  0.833333333333333,  0.500000000000000,  0.143713910000000 ]    mass: 126.904470    reduced_to: 82  - 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symbol: O  # 120    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 121    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 122    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 123    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 124    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 125    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 126    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109born_effective_charge:- # 1 (Rb)  - [  1.340349470000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.159679930000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  0.946750260000000 ]- # 2 (Rb)  - [  1.129849710000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.129849710000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.398208060000000 ]- # 3 (Rb)  - [  1.129849710000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.129849710000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.398208060000000 ]- # 4 (Rb)  - [  1.159679930000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.340349470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.946750260000000 ]- # 5 (I)  - [ -1.195177950000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.195177950000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.177593710000000 ]- # 6 (I)  - [ -1.195177950000000, -0.000000000000000,  0.000000000000000 ]  - 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