# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/85be5520-2232-4da1-907a-bd1d05013e18/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 As2Ru / Pnnm (58) / materials id 766](https://mdr.nims.go.jp/datasets/dee9eeb9-40d9-469a-acd9-a3c82d917d00)

## 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:  - [     5.423169580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.161229460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     2.960648510000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.329469960000000,  0.864932740000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 2    coordinates: [  0.670530040000000,  0.135067260000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 3    coordinates: [  0.170530040000000,  0.364932740000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 4    coordinates: [  0.829469960000000,  0.635067260000000,  0.000000000000000 ]    mass: 74.921600  - symbol: Ru # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 101.070000  - symbol: Ru # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 101.070000  reciprocal_lattice: # without 2pi  - [     0.184394012624625,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.162305268208595,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.337763836748051 ] # c*unit_cell:  lattice:  - [     5.423169580000000,    -0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.161229460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     2.960648510000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.329469960000000,  0.864932740000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.670530040000000,  0.135067260000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 2  - symbol: As # 3    coordinates: [  0.170530040000000,  0.364932740000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 3  - symbol: As # 4    coordinates: [  0.829469960000000,  0.635067260000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 4  - symbol: Ru # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 101.070000    reduced_to: 5  - symbol: Ru # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 6supercell:  lattice:  - [    16.269508739999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.322458920000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.842594040000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.109823320000000,  0.432466370000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.443156653333333,  0.432466370000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 3    coordinates: [  0.776489986666667,  0.432466370000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 4    coordinates: [  0.109823320000000,  0.932466370000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 5    coordinates: [  0.443156653333333,  0.932466370000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 6    coordinates: [  0.776489986666667,  0.932466370000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 7    coordinates: [  0.109823320000000,  0.432466370000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 8    coordinates: [  0.443156653333333,  0.432466370000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 9    coordinates: [  0.776489986666667,  0.432466370000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 10    coordinates: [  0.109823320000000,  0.932466370000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 11    coordinates: [  0.443156653333333,  0.932466370000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 12    coordinates: [  0.776489986666667,  0.932466370000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 13    coordinates: [  0.109823320000000,  0.432466370000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 14    coordinates: [  0.443156653333333,  0.432466370000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 15    coordinates: [  0.776489986666667,  0.432466370000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 16    coordinates: [  0.109823320000000,  0.932466370000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 17    coordinates: [  0.443156653333333,  0.932466370000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 18    coordinates: [  0.776489986666667,  0.932466370000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 19    coordinates: [  0.109823320000000,  0.432466370000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 20    coordinates: [  0.443156653333333,  0.432466370000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 21    coordinates: [  0.776489986666667,  0.432466370000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 22    coordinates: [  0.109823320000000,  0.932466370000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 23    coordinates: [  0.443156653333333,  0.932466370000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 24    coordinates: [  0.776489986666667,  0.932466370000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 25    coordinates: [  0.223510013333333,  0.067533630000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 25  - 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