# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3a4bc2e3-5417-4d00-a947-803e51e33ba0/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 NaHoF4 / I4_1/amd (141) / materials id 675798](https://mdr.nims.go.jp/datasets/39046bbf-a3af-4785-94f2-f9fab4c53e6b) ## 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/amd" number: 141 Hall_symbol: "I 4bw 2bw -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: F # 9 coordinates: [ 0.375000000000000, 0.855002190000000, 0.980002190000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.875000000000000, 0.855002190000000, 0.480002190000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.144997810000000, 0.125000000000000, 0.519997810000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.605002190000000, 0.625000000000000, 0.480002190000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.185672378848313, 0.094436747183245 ] # a* - [ 0.185672378848313, 0.000000000000000, 0.094436747183245 ] # b* - [ 0.185672378848313, 0.185672378848313, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.385830710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.385830710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.589098310000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Ho # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 6 - symbol: Ho # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 6 - symbol: F # 9 coordinates: [ 0.750000000000000, 0.230002190000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.269997810000000, 0.750000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 10 - 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symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: F # 93 coordinates: [ 0.375000000000000, 0.365001095000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 94 coordinates: [ 0.875000000000000, 0.365001095000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 95 coordinates: [ 0.375000000000000, 0.865001095000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 96 coordinates: [ 0.875000000000000, 0.865001095000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 61born_effective_charge:- # 1 (Na) - [ 1.134406490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.134406490000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.025849530000000 ]- # 2 (Na) - [ 1.134406490000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.134406490000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.025849530000000 ]- # 3 (Ho) - [ 3.477835160000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.477835160000000, -0.000000000000000 ] - 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