# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5813fa3a-5af4-47a8-983b-fb430ed2d73a/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 WS2 / R3m (160) / materials id 9813](https://mdr.nims.go.jp/datasets/d4fafe13-13ad-47e8-8bb9-6e5050500bea)

## 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: "R3m"  number: 160  Hall_symbol: "R 3 -2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.573310023333335,     0.908350959999999,     6.299964239999993 ] # a  - [    -1.573310016666665,     0.908350959999999,     6.299964239999993 ] # b  - [    -0.000000006666665,    -1.816701920000001,     6.299964239999993 ] # c  points:  - symbol: S  # 1    coordinates: [  0.416959480000000,  0.416959490000000,  0.416959480000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.251070920000000,  0.251070920000001,  0.251070920000000 ]    mass: 32.065000  - symbol: W  # 3    coordinates: [  0.000669600000000,  0.000669600000000,  0.000669600000000 ]    mass: 183.840000  reciprocal_lattice: # without 2pi  - [     0.317801319284803,     0.183482676791941,     0.052910353239296 ] # a*  - [    -0.317801319284803,     0.183482679124382,     0.052910353239296 ] # b*  - [     0.000000000000000,    -0.366965355916323,     0.052910353239296 ] # c*unit_cell:  lattice:  - [     3.146620040000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.573310010000000,     2.725052880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.899892720000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.251070920000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.416959480000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.584404260000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.750292820000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.917737590000000 ]    mass: 32.065000    reduced_to: 2  - symbol: W  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000669600000000 ]    mass: 183.840000    reduced_to: 7  - symbol: W  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.334002940000000 ]    mass: 183.840000    reduced_to: 7  - symbol: W  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.667336270000000 ]    mass: 183.840000    reduced_to: 7supercell:  lattice:  - [    12.586480160000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.293240040000000,    10.900211519999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.899892720000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.083333332500000,  0.166666667500000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.333333332500000,  0.166666667500000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.583333332500000,  0.166666667500000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.833333332500000,  0.166666667500000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.083333332500000,  0.416666667500000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.333333332500000,  0.416666667500000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.583333332500000,  0.416666667500000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.833333332500000,  0.416666667500000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.083333332500000,  0.666666667500000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.333333332500000,  0.666666667500000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 11    coordinates: [  0.583333332500000,  0.666666667500000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 12    coordinates: [  0.833333332500000,  0.666666667500000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 13    coordinates: [  0.083333332500000,  0.916666667500000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.333333332500000,  0.916666667500000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 15    coordinates: [  0.583333332500000,  0.916666667500000,  0.083626150000000 ]    mass: 32.065000    reduced_to: 1  - 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