# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c94439bf-3049-45e4-b2d1-e7009d6f15da/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 Tl2Cl3 / Pnma (62) / materials id 680294](https://mdr.nims.go.jp/datasets/c1d85e1e-3212-4345-a35c-e22b99cf6766)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.535881410000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    24.580365510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.595211559999999 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.753306960000000,  0.335612190000000,  0.925400300000000 ]    mass: 204.383300  - symbol: Tl # 2    coordinates: [  0.728606850000000,  0.342009230000000,  0.392838810000000 ]    mass: 204.383300  - symbol: Tl # 3    coordinates: [  0.925030160000000,  0.750000000000000,  0.128687300000000 ]    mass: 204.383300  - symbol: Tl # 4    coordinates: [  0.753312560000000,  0.994433820000000,  0.397976710000000 ]    mass: 204.383300  - symbol: Tl # 5    coordinates: [  0.935925190000000,  0.557428750000000,  0.107124190000000 ]    mass: 204.383300  - symbol: Tl # 6    coordinates: [  0.095413710000000,  0.476982040000000,  0.352818240000000 ]    mass: 204.383300  - symbol: Tl # 7    coordinates: [  0.253306960000000,  0.164387810000000,  0.574599700000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.253312560000000,  0.994433820000000,  0.102023290000000 ]    mass: 204.383300  - symbol: Tl # 9    coordinates: [  0.574969840000000,  0.250000000000000,  0.628687300000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.246687440000000,  0.005566180000000,  0.602023290000000 ]    mass: 204.383300  - symbol: Tl # 11    coordinates: [  0.435925190000000,  0.942571250000000,  0.392875810000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.593456510000000,  0.250000000000000,  0.136615980000000 ]    mass: 204.383300  - symbol: Tl # 13    coordinates: [  0.083535490000000,  0.838668320000000,  0.353483910000000 ]    mass: 204.383300  - symbol: Tl # 14    coordinates: [  0.404586290000000,  0.976982040000000,  0.852818240000000 ]    mass: 204.383300  - symbol: Tl # 15    coordinates: [  0.753312560000000,  0.505566180000000,  0.397976710000000 ]    mass: 204.383300  - symbol: Tl # 16    coordinates: [  0.064074810000000,  0.057428750000000,  0.892875810000000 ]    mass: 204.383300  - symbol: Tl # 17    coordinates: [  0.064074810000000,  0.442571250000000,  0.892875810000000 ]    mass: 204.383300  - symbol: Tl # 18    coordinates: [  0.583535490000000,  0.838668320000000,  0.146516090000000 ]    mass: 204.383300  - symbol: Tl # 19    coordinates: [  0.435925190000000,  0.557428750000000,  0.392875810000000 ]    mass: 204.383300  - symbol: Tl # 20    coordinates: [  0.771393150000000,  0.842009230000000,  0.892838810000000 ]    mass: 204.383300  - symbol: Tl # 21    coordinates: [  0.771393150000000,  0.657990770000000,  0.892838810000000 ]    mass: 204.383300  - symbol: Tl # 22    coordinates: [  0.404586290000000,  0.523017960000000,  0.852818240000000 ]    mass: 204.383300  - 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symbol: Tl # 32    coordinates: [  0.077903670000000,  0.844552380000000,  0.821578500000000 ]    mass: 204.383300  - symbol: Tl # 33    coordinates: [  0.728606850000000,  0.157990770000000,  0.392838810000000 ]    mass: 204.383300  - symbol: Tl # 34    coordinates: [  0.753306960000000,  0.164387810000000,  0.925400300000000 ]    mass: 204.383300  - symbol: Tl # 35    coordinates: [  0.583535490000000,  0.661331680000000,  0.146516090000000 ]    mass: 204.383300  - symbol: Tl # 36    coordinates: [  0.228606850000000,  0.342009230000000,  0.107161190000000 ]    mass: 204.383300  - symbol: Tl # 37    coordinates: [  0.746693040000000,  0.664387810000000,  0.425400300000000 ]    mass: 204.383300  - symbol: Tl # 38    coordinates: [  0.564074810000000,  0.057428750000000,  0.607124190000000 ]    mass: 204.383300  - symbol: Tl # 39    coordinates: [  0.922096330000000,  0.155447620000000,  0.178421500000000 ]    mass: 204.383300  - symbol: Tl # 40    coordinates: [  0.416464510000000,  0.338668320000000,  0.853483910000000 ]    mass: 204.383300  - symbol: Tl # 41    coordinates: [  0.595413710000000,  0.023017960000000,  0.147181760000000 ]    mass: 204.383300  - symbol: Tl # 42    coordinates: [  0.271393150000000,  0.657990770000000,  0.607161190000000 ]    mass: 204.383300  - symbol: Tl # 43    coordinates: [  0.577903670000000,  0.655447620000000,  0.678421500000000 ]    mass: 204.383300  - symbol: Tl # 44    coordinates: [  0.916464510000000,  0.338668320000000,  0.646516090000000 ]    mass: 204.383300  - symbol: Tl # 45    coordinates: [  0.422096330000000,  0.344552380000000,  0.321578500000000 ]    mass: 204.383300  - symbol: Tl # 46    coordinates: [  0.422096330000000,  0.155447620000000,  0.321578500000000 ]    mass: 204.383300  - symbol: Tl # 47    coordinates: [  0.916464510000000,  0.161331680000000,  0.646516090000000 ]    mass: 204.383300  - symbol: Tl # 48    coordinates: [  0.406543490000000,  0.750000000000000,  0.863384020000000 ]    mass: 204.383300  - symbol: Tl # 49    coordinates: [  0.271393150000000,  0.842009230000000,  0.607161190000000 ]    mass: 204.383300  - 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