# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/682cff0e-9add-452c-ae1f-40cfca8dd971/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 As2Os / Pnnm (58) / materials id 2455](https://mdr.nims.go.jp/datasets/abbe828f-380e-477b-84fb-21e88c1f38cc)

## 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: "Pnnm"  number: 58  Hall_symbol: "-P 2 2n"supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   4 ]primitive_cell:  lattice:  - [     5.419899420000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.187361530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.007838910000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.329775890000000,  0.865012270000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 2    coordinates: [  0.670224110000000,  0.134987730000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 3    coordinates: [  0.170224110000000,  0.365012270000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 4    coordinates: [  0.829775890000000,  0.634987730000000,  0.000000000000000 ]    mass: 74.921600  - symbol: Os # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 190.230000  - symbol: Os # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 190.230000  reciprocal_lattice: # without 2pi  - [     0.184505268918810,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.161619778503552,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.332464613272790 ] # c*unit_cell:  lattice:  - [     5.419899420000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.187361530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.007838910000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.329775890000000,  0.865012270000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.670224110000000,  0.134987730000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 2  - symbol: As # 3    coordinates: [  0.170224110000000,  0.365012270000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 3  - symbol: As # 4    coordinates: [  0.829775890000000,  0.634987730000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 4  - symbol: Os # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 5  - symbol: Os # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 6supercell:  lattice:  - [    16.259698260000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.374723060000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.031355639999999 ] # c  points:  - symbol: As # 1    coordinates: [  0.109925296666667,  0.432506135000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 1  - 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