# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/03e2d85d-13fc-4f3d-81c2-3f6052a9cb67/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 TlPS3 / Immm (71) / materials id 8249](https://mdr.nims.go.jp/datasets/a633c8a1-aa55-4738-9697-10ed8744ba30)

## 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: "Immm"  number: 71  Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.395301720000000,     3.851224870000000,     4.460887185000000 ] # a  - [     3.395301720000000,    -3.851224870000000,     4.460887185000000 ] # b  - [     3.395301720000000,     3.851224870000000,    -4.460887185000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.664314070000000,  0.664314070000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.335685930000000,  0.335685930000000,  0.000000000000000 ]    mass: 30.973762  - symbol: S  # 3    coordinates: [  0.781735310000000,  0.534063350000000,  0.752328040000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.218264690000000,  0.970592730000000,  0.752328040000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.702733310000000,  0.500000000000000,  0.202733310000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.297266690000000,  0.500000000000000,  0.797266690000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.218264690000000,  0.465936650000000,  0.247671960000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.781735310000000,  0.029407270000000,  0.247671960000000 ]    mass: 32.065000  - symbol: Tl # 9    coordinates: [  0.736431660000000,  0.000000000000000,  0.736431660000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.263568340000000,  0.000000000000000,  0.263568340000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.129828825082343,     0.112085327259851 ] # a*  - [     0.147262317529766,     0.000000000000000,     0.112085327259851 ] # b*  - [     0.147262317529766,     0.129828825082343,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.790603440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.702449740000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.921774370000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.164314070000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.835685930000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.664314070000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.335685930000000 ]    mass: 30.973762    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.252328040000000,  0.500000000000000,  0.281735310000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.252328040000000,  0.500000000000000,  0.718264690000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.500000000000000,  0.702733310000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.297266690000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.747671960000000,  0.500000000000000,  0.718264690000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.747671960000000,  0.500000000000000,  0.281735310000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.752328040000000,  0.000000000000000,  0.781735310000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 12    coordinates: [  0.752328040000000,  0.000000000000000,  0.218264690000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.202733310000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 14    coordinates: [  0.000000000000000,  0.797266690000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 15    coordinates: [  0.247671960000000,  0.000000000000000,  0.218264690000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 16    coordinates: [  0.247671960000000,  0.000000000000000,  0.781735310000000 ]    mass: 32.065000    reduced_to: 10  - symbol: Tl # 17    coordinates: [  0.000000000000000,  0.736431660000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.000000000000000,  0.263568340000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 19    coordinates: [  0.500000000000000,  0.236431660000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 20    coordinates: [  0.500000000000000,  0.763568340000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 18supercell:  lattice:  - [    13.581206880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.404899479999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.921774370000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.164314070000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.164314070000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.164314070000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.164314070000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.835685930000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.835685930000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.835685930000000 ]    mass: 30.973762    reduced_to: 5  - 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