# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5a063f9-5660-43b6-a8e7-264642e0ea26/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 RbAlF4 / P4/mbm (127) / materials id 5259](https://mdr.nims.go.jp/datasets/b2451f10-43d9-42b2-bcfe-876336e73c2e) ## 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: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.136495660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.136495660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.310248900000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.280939110000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.719060890000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.719060890000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.280939110000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.207325030000000, 0.707325030000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.292674970000000, 0.207325030000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.707325030000000, 0.792674970000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.792674970000000, 0.292674970000000, 0.000000000000000 ] mass: 18.998403 - symbol: Al # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Rb # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.194685261351900, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.194685261351900, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.158472354394769 ] # c*unit_cell: lattice: - [ 5.136495660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.136495660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.310248900000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.280939110000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.719060890000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.719060890000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.280939110000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.207325030000000, 0.707325030000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.292674970000000, 0.207325030000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.707325030000000, 0.792674970000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.792674970000000, 0.292674970000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 12supercell: lattice: - [ 10.272991319999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.272991319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.620497800000001 ] # c points: - symbol: F # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.140469555000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.140469555000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.140469555000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.140469555000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.640469555000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.640469555000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.640469555000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.640469555000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.359530445000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.359530445000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.359530445000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.359530445000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.859530445000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.859530445000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.859530445000000 ] mass: 18.998403 reduced_to: 9 - 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symbol: F # 43 coordinates: [ 0.146337485000000, 0.603662515000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.646337485000000, 0.603662515000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.146337485000000, 0.103662515000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 46 coordinates: [ 0.646337485000000, 0.103662515000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 47 coordinates: [ 0.146337485000000, 0.603662515000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 48 coordinates: [ 0.646337485000000, 0.603662515000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 49 coordinates: [ 0.353662515000000, 0.396337485000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.853662515000000, 0.396337485000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.353662515000000, 0.896337485000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.853662515000000, 0.896337485000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.353662515000000, 0.396337485000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.853662515000000, 0.396337485000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.353662515000000, 0.896337485000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 56 coordinates: [ 0.853662515000000, 0.896337485000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 57 coordinates: [ 0.396337485000000, 0.146337485000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.896337485000000, 0.146337485000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.396337485000000, 0.646337485000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.896337485000000, 0.646337485000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.396337485000000, 0.146337485000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 62 coordinates: [ 0.896337485000000, 0.146337485000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 63 coordinates: [ 0.396337485000000, 0.646337485000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 64 coordinates: [ 0.896337485000000, 0.646337485000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: Al # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Rb # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 89born_effective_charge:- # 1 (F) - [ -0.939456240000000, -0.008653000000000, 0.000000000000000 ] - [ 0.008653000000000, -0.939456240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.241994020000000 ]- # 2 (F) - [ -0.939456240000000, 0.008653000000000, 0.000000000000000 ] - [ -0.008653000000000, -0.939456240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.241994020000000 ]- # 3 (F) - [ -0.939456240000000, -0.008653000000000, 0.000000000000000 ] - [ 0.008653000000000, -0.939456240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.241994020000000 ]- # 4 (F) - [ -0.939456240000000, 0.008653000000000, 0.000000000000000 ] - [ -0.008653000000000, -0.939456240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.241994020000000 ]- # 5 (F) - [ -1.170983350000000, 0.439483230000000, 0.000000000000000 ] - [ 0.439483230000000, -1.170983350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.769578390000000 ]- # 6 (F) - [ -1.170983350000000, -0.439483230000000, 0.000000000000000 ] - [ -0.439483230000000, -1.170983350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.769578390000000 ]- # 7 (F) - [ -1.170983350000000, -0.439483230000000, 0.000000000000000 ] - [ -0.439483230000000, -1.170983350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.769578390000000 ]- # 8 (F) - [ -1.170983350000000, 0.439483230000000, 0.000000000000000 ] - [ 0.439483230000000, -1.170983350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.769578390000000 ]- # 9 (Al) - [ 2.953346020000000, 0.074115520000000, 0.000000000000000 ] - [ -0.074115520000000, 2.953346020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.788472600000000 ]- # 10 (Al) - [ 2.953346020000000, -0.074115520000000, 0.000000000000000 ] - [ 0.074115520000000, 2.953346020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.788472600000000 ]- # 11 (Rb) - [ 1.267533150000000, -0.005244510000000, 0.000000000000000 ] - [ -0.005244510000000, 1.267533150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.234672230000000 ]- # 12 (Rb) - [ 1.267533150000000, 0.005244510000000, 0.000000000000000 ] - [ 0.005244510000000, 1.267533150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.234672230000000 ]dielectric_constant: - [ 2.117760740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.117760740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.078498990000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0392879100000000, -0.0000003100000000, 0.0006086500000000 ] - [ 0.0015683700000000, 0.0000291100000000, 0.0008040100000000 ] - [ -0.0004863500000000, -0.0000306700000000, 0.0008090300000000 ] - [ 0.0003997100000000, -0.0000007400000000, 0.0008084300000000 ] - [ -0.0002317500000000, -0.0000007800000000, 0.0008128000000000 ] - [ 0.0002409900000000, 0.0000014600000000, 0.0008121600000000 ] - [ -0.0001411700000000, -0.0000030000000000, 0.0008111900000000 ] - 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