# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/210f7cb3-c62d-48f8-b23f-02f497a52d9a/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 TlCl / Fm-3m (225) / materials id 569639](https://mdr.nims.go.jp/datasets/00b9b525-eb40-4628-81e6-7f2af2f41eb2) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 3.142386270000000, 3.142386270000000 ] # a - [ 3.142386270000000, 0.000000000000000, 3.142386270000000 ] # b - [ 3.142386270000000, 3.142386270000000, 0.000000000000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.159114748168754, 0.159114748168754, 0.159114748168754 ] # a* - [ 0.159114748168754, -0.159114748168754, 0.159114748168754 ] # b* - [ 0.159114748168754, 0.159114748168754, -0.159114748168754 ] # c*unit_cell: lattice: - [ 6.284772540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.284772540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.284772540000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5supercell: lattice: - [ 12.569545079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.569545079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.569545079999999 ] # c points: - symbol: Tl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - 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