# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0beea49f-15cb-4aab-9b61-1945667384b4/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 InBrO / Pmmn (59) / materials id 27703](https://mdr.nims.go.jp/datasets/c7770b9b-4b2f-4673-ae1f-302f28c25350)

## 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: "Pmmn"  number: 59  Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [   4,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.626542880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.085902400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.875766750000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.887939890000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.112060110000000 ]    mass: 114.818000  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.036815580000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.963184420000000 ]    mass: 15.999400  - symbol: Br # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.667722900000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.332277100000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.275744705933272,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.244743976263359,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.112666322602495 ] # c*unit_cell:  lattice:  - [     3.626542880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.085902400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.875766750000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.887939890000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.112060110000000 ]    mass: 114.818000    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.036815580000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.963184420000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.667722900000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.332277100000000 ]    mass: 79.904000    reduced_to: 6supercell:  lattice:  - [    14.506171520000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.257707200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.751533500000001 ] # c  points:  - symbol: In # 1    coordinates: [  0.125000000000000,  0.166666666666667,  0.443969945000000 ]    mass: 114.818000    reduced_to: 1  - 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