# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63207868-cd8f-4e31-8c02-2b7ce5a4246e/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 KTlCl4 / I4_1/a (88) / materials id 27385](https://mdr.nims.go.jp/datasets/e4899ef5-c5f6-4e6f-a713-5789e54ffad4) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"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: - 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symbol: K # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: Tl # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 85born_effective_charge:- # 1 (Cl) - [ -1.125298980000000, -0.355880460000000, -0.333772740000000 ] - [ -0.341433880000000, -0.915156320000000, -0.235046840000000 ] - [ -0.435495120000000, -0.223717670000000, -1.064218260000000 ]- # 2 (Cl) - [ -0.915156320000000, 0.341433880000000, 0.235046840000000 ] - [ 0.355880460000000, -1.125298980000000, -0.333772740000000 ] - [ 0.223717670000000, -0.435495120000000, -1.064218260000000 ]- # 3 (Cl) - [ -1.125298980000000, -0.355880460000000, -0.333772740000000 ] - [ -0.341433880000000, -0.915156320000000, -0.235046840000000 ] - [ -0.435495120000000, -0.223717670000000, -1.064218260000000 ]- # 4 (Cl) - [ -0.915156320000000, 0.341433880000000, -0.235046840000000 ] - [ 0.355880460000000, -1.125298980000000, 0.333772740000000 ] - [ -0.223717670000000, 0.435495120000000, -1.064218260000000 ]- # 5 (Cl) - [ -0.915156320000000, 0.341433880000000, -0.235046840000000 ] - [ 0.355880460000000, -1.125298980000000, 0.333772740000000 ] - [ -0.223717670000000, 0.435495120000000, -1.064218260000000 ]- # 6 (Cl) - [ -1.125298980000000, -0.355880460000000, 0.333772740000000 ] - [ -0.341433880000000, -0.915156320000000, 0.235046840000000 ] - [ 0.435495120000000, 0.223717670000000, -1.064218260000000 ]- # 7 (Cl) - [ -0.915156320000000, 0.341433880000000, 0.235046840000000 ] - [ 0.355880460000000, -1.125298980000000, -0.333772740000000 ] - [ 0.223717670000000, -0.435495120000000, -1.064218260000000 ]- # 8 (Cl) - [ -1.125298980000000, -0.355880460000000, 0.333772740000000 ] - [ -0.341433880000000, -0.915156320000000, 0.235046840000000 ] - [ 0.435495120000000, 0.223717670000000, -1.064218260000000 ]- # 9 (K) - [ 1.367927110000000, -0.084215580000000, -0.000000000000000 ] - [ 0.084215580000000, 1.367927110000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.277354880000000 ]- # 10 (K) - [ 1.367927110000000, -0.084215580000000, 0.000000000000000 ] - [ 0.084215580000000, 1.367927110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.277354880000000 ]- # 11 (Tl) - [ 2.712983490000000, 0.113108740000000, 0.000000000000000 ] - [ -0.113108740000000, 2.712983490000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.979518180000000 ]- # 12 (Tl) - [ 2.712983490000000, 0.113108740000000, -0.000000000000000 ] - [ -0.113108740000000, 2.712983490000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.979518180000000 ]dielectric_constant: - [ 3.122734160000000, -0.000005890000000, 0.000000000000000 ] - [ 0.000005890000000, 3.122734160000000, 0.000000000000000 ] - 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