# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4c6de2cf-fb5c-41a5-bf93-d6a8c208b6c1/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 CaAlF5 / C2/c (15) / materials id 8836](https://mdr.nims.go.jp/datasets/6c1670e3-3824-4271-b97c-5b2308e90003) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.354621240000000, -3.153011760000000, 0.003240255000000 ] # a - [ 4.354621240000000, 3.153011760000000, 0.003240255000000 ] # b - [ -3.103823100000000, 0.000000000000000, 6.644735260000000 ] # c points: - symbol: F # 1 coordinates: [ 0.205560090000000, 0.241100430000000, 0.614318820000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.758899570000000, 0.794439910000000, 0.885681180000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.794439910000000, 0.758899570000000, 0.385681180000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.241100430000000, 0.205560090000000, 0.114318820000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.061082130000000, 0.938917870000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.938917870000000, 0.061082130000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.273921260000000, 0.703185000000000, 0.027547430000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.296815000000000, 0.726078740000000, 0.472452570000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.726078740000000, 0.296815000000000, 0.972452570000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.703185000000000, 0.273921260000000, 0.527547430000000 ] mass: 18.998403 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Ca # 13 coordinates: [ 0.543916100000000, 0.456083900000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.456083900000000, 0.543916100000000, 0.750000000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.114780653819420, -0.158578539523113, 0.053615205244132 ] # a* - [ 0.114780653819420, 0.158578539523113, 0.053615205244132 ] # b* - [ -0.000111943839111, 0.000000000000000, 0.150442795237302 ] # c*unit_cell: lattice: - [ 8.709242480000000, 0.000000000000000, 0.006480510000000 ] # a - [ 0.000000000000000, 6.306023520000000, 0.000000000000000 ] # b - 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symbol: F # 18 coordinates: [ 0.011446870000000, 0.714631870000000, 0.472452570000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 19 coordinates: [ 0.011446870000000, 0.285368130000000, 0.972452570000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 20 coordinates: [ 0.988553130000000, 0.285368130000000, 0.527547430000000 ] mass: 18.998403 reduced_to: 10 - symbol: Al # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 22 - symbol: Ca # 25 coordinates: [ 0.500000000000000, 0.956083900000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.500000000000000, 0.043916100000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 26 - 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symbol: F # 69 coordinates: [ 0.011446870000000, 0.357315935000000, 0.236226285000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 70 coordinates: [ 0.011446870000000, 0.857315935000000, 0.236226285000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 71 coordinates: [ 0.011446870000000, 0.357315935000000, 0.736226285000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 72 coordinates: [ 0.011446870000000, 0.857315935000000, 0.736226285000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 73 coordinates: [ 0.011446870000000, 0.142684065000000, 0.486226285000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 74 coordinates: [ 0.011446870000000, 0.642684065000000, 0.486226285000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 75 coordinates: [ 0.011446870000000, 0.142684065000000, 0.986226285000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 76 coordinates: [ 0.011446870000000, 0.642684065000000, 0.986226285000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 77 coordinates: [ 0.988553130000000, 0.142684065000000, 0.263773715000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 78 coordinates: [ 0.988553130000000, 0.642684065000000, 0.263773715000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 79 coordinates: [ 0.988553130000000, 0.142684065000000, 0.763773715000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 80 coordinates: [ 0.988553130000000, 0.642684065000000, 0.763773715000000 ] mass: 18.998403 reduced_to: 37 - symbol: Al # 81 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 82 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 83 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 85 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 86 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 87 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 90 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 92 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 95 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 96 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Ca # 97 coordinates: [ 0.500000000000000, 0.478041950000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 98 coordinates: [ 0.500000000000000, 0.978041950000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 99 coordinates: [ 0.500000000000000, 0.478041950000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 100 coordinates: [ 0.500000000000000, 0.978041950000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 101 coordinates: [ 0.500000000000000, 0.021958050000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 102 coordinates: [ 0.500000000000000, 0.521958050000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 103 coordinates: [ 0.500000000000000, 0.021958050000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 104 coordinates: [ 0.500000000000000, 0.521958050000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 105 coordinates: [ 0.000000000000000, 0.228041950000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 106 coordinates: [ 0.000000000000000, 0.728041950000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 107 coordinates: [ 0.000000000000000, 0.228041950000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 108 coordinates: [ 0.000000000000000, 0.728041950000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 109 coordinates: [ 0.000000000000000, 0.271958050000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 110 coordinates: [ 0.000000000000000, 0.771958050000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 111 coordinates: [ 0.000000000000000, 0.271958050000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 112 coordinates: [ 0.000000000000000, 0.771958050000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 101born_effective_charge:- # 1 (F) - 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