# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b3e47a97-437d-4c9f-9890-7162d8f928e2/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 Rb2NaHoF6 / I4/m (87) / materials id 15318](https://mdr.nims.go.jp/datasets/a0f413fb-7334-4771-985a-ca0a6bc2e860) ## 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/m" number: 87 Hall_symbol: "-I 4"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: - [ -3.110203965000000, 3.110203955000000, 4.440329390000000 ] # a - [ 3.110203965000000, -3.110203955000000, 4.440329390000000 ] # b - [ 3.110203955000000, 3.110203965000000, -4.440329390000000 ] # c points: - symbol: F # 1 coordinates: [ 0.258200080000000, 0.258200080000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.741799920000000, 0.741799920000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.227143670000000, 0.288947590000000, 0.516091260000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.711052410000000, 0.227143670000000, 0.938196080000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.772856330000000, 0.711052410000000, 0.483908740000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.288947590000000, 0.772856330000000, 0.061803920000000 ] mass: 18.998403 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Rb # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Ho # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ -0.000000000258441, 0.160761161142628, 0.112604258847563 ] # a* - [ 0.160761161142628, 0.000000000258442, 0.112604258847563 ] # b* - [ 0.160761160884187, 0.160761161401070, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.220407920000000, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 6.220407920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.880658779999999 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.258200080000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.241799920000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.288947590000000, 0.227143670000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - 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symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 16 - symbol: Ho # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 19supercell: lattice: - [ 12.440815840000001, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 12.440815840000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.880658779999999 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.258200080000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.258200080000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.258200080000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.258200080000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.241799920000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.241799920000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.241799920000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.241799920000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.144473795000000, 0.113571835000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.644473795000000, 0.113571835000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.144473795000000, 0.613571835000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.644473795000000, 0.613571835000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.113571835000000, 0.355526205000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.613571835000000, 0.355526205000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.113571835000000, 0.855526205000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.613571835000000, 0.855526205000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.355526205000000, 0.386428165000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - 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symbol: F # 45 coordinates: [ 0.136428165000000, 0.394473795000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 46 coordinates: [ 0.636428165000000, 0.394473795000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 47 coordinates: [ 0.136428165000000, 0.894473795000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 48 coordinates: [ 0.636428165000000, 0.894473795000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: Na # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Rb # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Ho # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 73born_effective_charge:- # 1 (F) - [ -0.941209360000000, 0.004501830000000, 0.000000000000000 ] - [ -0.004501830000000, -0.941209360000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.573715380000000 ]- # 2 (F) - [ -0.941209360000000, 0.004501830000000, 0.000000000000000 ] - [ -0.004501830000000, -0.941209360000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.573715380000000 ]- # 3 (F) - [ -1.143743230000000, -0.306052880000000, 0.000000000000000 ] - [ -0.309641770000000, -1.360020140000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.954691650000000 ]- # 4 (F) - [ -1.360020140000000, 0.309641770000000, -0.000000000000000 ] - [ 0.306052880000000, -1.143743230000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.954691650000000 ]- # 5 (F) - [ -1.143743230000000, -0.306052880000000, 0.000000000000000 ] - [ -0.309641770000000, -1.360020140000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.954691650000000 ]- # 6 (F) - 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