# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2dc71889-a22d-4fb2-aeaf-e17a6ccd4bc9/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 TlClO4 / F-43m (216) / materials id 30530](https://mdr.nims.go.jp/datasets/b2758ce9-afd7-4e73-9bb9-dd542fcdacb7) ## 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: "F-43m" number: 216 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 3.772496995000000, 3.772496995000000 ] # a - [ 3.772496995000000, 0.000000000000000, 3.772496995000000 ] # b - [ 3.772496995000000, 3.772496995000000, 0.000000000000000 ] # c points: - symbol: O # 1 coordinates: [ 0.888310960000000, 0.888310960000000, 0.335067120000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.888310960000000, 0.888310960000000, 0.888310960000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.888310960000000, 0.335067120000000, 0.888310960000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.335067120000000, 0.888310960000000, 0.888310960000000 ] mass: 15.999400 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Tl # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ -0.132538210278945, 0.132538210278945, 0.132538210278945 ] # a* - [ 0.132538210278945, -0.132538210278945, 0.132538210278945 ] # b* - [ 0.132538210278945, 0.132538210278945, -0.132538210278945 ] # c*unit_cell: lattice: - [ 7.544993990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.544993990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.544993990000000 ] # c points: - symbol: O # 1 coordinates: [ 0.611689040000000, 0.611689040000000, 0.888310960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.888310960000000, 0.888310960000000, 0.888310960000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.611689040000000, 0.888310960000000, 0.611689040000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.888310960000000, 0.611689040000000, 0.611689040000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.611689040000000, 0.111689040000000, 0.388310960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.888310960000000, 0.388310960000000, 0.388310960000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.611689040000000, 0.388310960000000, 0.111689040000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.888310960000000, 0.111689040000000, 0.111689040000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.111689040000000, 0.611689040000000, 0.388310960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.388310960000000, 0.888310960000000, 0.388310960000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.111689040000000, 0.888310960000000, 0.111689040000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.388310960000000, 0.611689040000000, 0.111689040000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.111689040000000, 0.111689040000000, 0.888310960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.388310960000000, 0.388310960000000, 0.888310960000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.111689040000000, 0.388310960000000, 0.611689040000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.388310960000000, 0.111689040000000, 0.611689040000000 ] mass: 15.999400 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Tl # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 21supercell: lattice: - [ 7.544993990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.544993990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.544993990000000 ] # c points: - symbol: O # 1 coordinates: [ 0.611689040000000, 0.611689040000000, 0.888310960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.888310960000000, 0.888310960000000, 0.888310960000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.611689040000000, 0.888310960000000, 0.611689040000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.888310960000000, 0.611689040000000, 0.611689040000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.611689040000000, 0.111689040000000, 0.388310960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.888310960000000, 0.388310960000000, 0.388310960000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.611689040000000, 0.388310960000000, 0.111689040000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.888310960000000, 0.111689040000000, 0.111689040000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.111689040000000, 0.611689040000000, 0.388310960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.388310960000000, 0.888310960000000, 0.388310960000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.111689040000000, 0.888310960000000, 0.111689040000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.388310960000000, 0.611689040000000, 0.111689040000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.111689040000000, 0.111689040000000, 0.888310960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.388310960000000, 0.388310960000000, 0.888310960000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.111689040000000, 0.388310960000000, 0.611689040000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.388310960000000, 0.111689040000000, 0.611689040000000 ] mass: 15.999400 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Tl # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 21born_effective_charge:- # 1 (O) - 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