# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e4210236-0a97-401a-8ffe-e241ef109456/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 / P6_3/mmc (194) / materials id 224](https://mdr.nims.go.jp/datasets/d1726d2a-227f-42a6-94b4-75727eb301e6)

## 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: "P6_3/mmc"  number: 194  Hall_symbol: "-P 6c 2c"supercell_matrix:- [   5,   0,   0 ]- [   0,   5,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.145141200000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.572570590000000,     2.723772180000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.567385280000000 ] # c  points:  - symbol: W  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 183.840000  - symbol: W  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 183.840000  - symbol: S  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.125189290000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.625189290000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.374810710000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.874810710000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.317950748920271,     0.183568949155099,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.367137900644833,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.079571046619492 ] # c*unit_cell:  lattice:  - [     3.145141200000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.572570590000000,     2.723772180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.567385280000000 ] # c  points:  - symbol: W  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 183.840000    reduced_to: 1  - symbol: W  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 183.840000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.125189290000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.625189290000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.374810710000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.874810710000000 ]    mass: 32.065000    reduced_to: 6supercell:  lattice:  - [    15.725705999999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.862852950000000,    13.618860900000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.567385280000000 ] # c  points:  - symbol: W  # 1    coordinates: [  0.133333334000000,  0.066666666000000,  0.750000000000000 ]    mass: 183.840000    reduced_to: 1  - 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symbol: S  # 146    coordinates: [  0.066666666000000,  0.933333334000000,  0.874810710000000 ]    mass: 32.065000    reduced_to: 126  - symbol: S  # 147    coordinates: [  0.266666666000000,  0.933333334000000,  0.874810710000000 ]    mass: 32.065000    reduced_to: 126  - symbol: S  # 148    coordinates: [  0.466666666000000,  0.933333334000000,  0.874810710000000 ]    mass: 32.065000    reduced_to: 126  - symbol: S  # 149    coordinates: [  0.666666666000000,  0.933333334000000,  0.874810710000000 ]    mass: 32.065000    reduced_to: 126  - symbol: S  # 150    coordinates: [  0.866666666000000,  0.933333334000000,  0.874810710000000 ]    mass: 32.065000    reduced_to: 126born_effective_charge:- # 1 (W)  - [ -0.602852460000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.602852460000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.434802230000000 ]- # 2 (W)  - [ -0.602852460000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.602852460000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.434802230000000 ]- # 3 (S)  - [  0.301426230000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.301426230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.217401120000000 ]- # 4 (S)  - [  0.301426230000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.301426230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.217401120000000 ]- # 5 (S)  - [  0.301426230000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.301426230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.217401120000000 ]- # 6 (S)  - [  0.301426230000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.301426230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.217401120000000 ]dielectric_constant:  - [ 13.210274790000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 13.210274790000000,  0.000000000000000 ]  - 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