# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ca1921a6-5b05-46ff-b4b3-6a5ed50866d0/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 RbNa2BO3 / Pmmn (59) / materials id 8872](https://mdr.nims.go.jp/datasets/124680ad-6d17-40c6-93d4-c2f7bef65fb8) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.683431240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.097775350000000, 0.000000000000000 ] # b - 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symbol: Na # 10 coordinates: [ 0.500000000000000, 0.231088470000000, 0.365793970000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.731088470000000, 0.634206030000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.268911530000000, 0.634206030000000 ] mass: 22.989769 - symbol: Rb # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.891863750000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.108136250000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.175950048091019, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.163994234389104, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179671825458021 ] # c*unit_cell: lattice: - [ 5.683431240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.097775350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.565702900000000 ] # c points: - symbol: B # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.787429860000000 ] mass: 10.811000 reduced_to: 1 - 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symbol: O # 49 coordinates: [ 0.394698240000000, 0.250000000000000, 0.172104760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.894698240000000, 0.250000000000000, 0.172104760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.394698240000000, 0.750000000000000, 0.172104760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.894698240000000, 0.750000000000000, 0.172104760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.394698240000000, 0.250000000000000, 0.672104760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.894698240000000, 0.250000000000000, 0.672104760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.394698240000000, 0.750000000000000, 0.672104760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.894698240000000, 0.750000000000000, 0.672104760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.355301760000000, 0.000000000000000, 0.327895240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.855301760000000, 0.000000000000000, 0.327895240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.355301760000000, 0.500000000000000, 0.327895240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.855301760000000, 0.500000000000000, 0.327895240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.355301760000000, 0.000000000000000, 0.827895240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.855301760000000, 0.000000000000000, 0.827895240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.355301760000000, 0.500000000000000, 0.827895240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.855301760000000, 0.500000000000000, 0.827895240000000 ] mass: 15.999400 reduced_to: 57 - symbol: Na # 65 coordinates: [ 0.250000000000000, 0.384455765000000, 0.182896985000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.750000000000000, 0.384455765000000, 0.182896985000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.250000000000000, 0.884455765000000, 0.182896985000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.750000000000000, 0.884455765000000, 0.182896985000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.250000000000000, 0.384455765000000, 0.682896985000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 70 coordinates: [ 0.750000000000000, 0.384455765000000, 0.682896985000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 71 coordinates: [ 0.250000000000000, 0.884455765000000, 0.682896985000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 72 coordinates: [ 0.750000000000000, 0.884455765000000, 0.682896985000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 73 coordinates: [ 0.250000000000000, 0.115544235000000, 0.182896985000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.750000000000000, 0.115544235000000, 0.182896985000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.250000000000000, 0.615544235000000, 0.182896985000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.750000000000000, 0.615544235000000, 0.182896985000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.250000000000000, 0.115544235000000, 0.682896985000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 78 coordinates: [ 0.750000000000000, 0.115544235000000, 0.682896985000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 79 coordinates: [ 0.250000000000000, 0.615544235000000, 0.682896985000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 80 coordinates: [ 0.750000000000000, 0.615544235000000, 0.682896985000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 81 coordinates: [ 0.000000000000000, 0.365544235000000, 0.317103015000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.500000000000000, 0.365544235000000, 0.317103015000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.000000000000000, 0.865544235000000, 0.317103015000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.500000000000000, 0.865544235000000, 0.317103015000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.000000000000000, 0.365544235000000, 0.817103015000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 86 coordinates: [ 0.500000000000000, 0.365544235000000, 0.817103015000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 87 coordinates: [ 0.000000000000000, 0.865544235000000, 0.817103015000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 88 coordinates: [ 0.500000000000000, 0.865544235000000, 0.817103015000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 89 coordinates: [ 0.000000000000000, 0.134455765000000, 0.317103015000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.500000000000000, 0.134455765000000, 0.317103015000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.000000000000000, 0.634455765000000, 0.317103015000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.500000000000000, 0.634455765000000, 0.317103015000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.000000000000000, 0.134455765000000, 0.817103015000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 94 coordinates: [ 0.500000000000000, 0.134455765000000, 0.817103015000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 95 coordinates: [ 0.000000000000000, 0.634455765000000, 0.817103015000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 96 coordinates: [ 0.500000000000000, 0.634455765000000, 0.817103015000000 ] mass: 22.989769 reduced_to: 89 - symbol: Rb # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.445931875000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.445931875000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.445931875000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.445931875000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.945931875000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.945931875000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.945931875000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.945931875000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.054068125000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.054068125000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.054068125000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.054068125000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.554068125000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.554068125000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.554068125000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.554068125000000 ] mass: 85.467800 reduced_to: 105born_effective_charge:- # 1 (B) - [ 2.437407490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.193758570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.320429840000000 ]- # 2 (B) - [ 2.437407490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.193758570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.320429840000000 ]- # 3 (O) - [ -2.137924160000000, 0.000000000000000, -0.425701000000000 ] - [ 0.000000000000000, -1.119166220000000, 0.000000000000000 ] - [ -0.430725820000000, 0.000000000000000, -1.628123690000000 ]- # 4 (O) - [ -2.137924160000000, 0.000000000000000, -0.425701000000000 ] - [ 0.000000000000000, -1.119166220000000, 0.000000000000000 ] - [ -0.430725820000000, 0.000000000000000, -1.628123690000000 ]- # 5 (O) - [ -1.509894020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.207239650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.310532450000000 ]- # 6 (O) - [ -1.509894020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.207239650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.310532450000000 ]- # 7 (O) - [ -2.137924160000000, 0.000000000000000, 0.425701000000000 ] - [ 0.000000000000000, -1.119166220000000, 0.000000000000000 ] - [ 0.430725820000000, 0.000000000000000, -1.628123690000000 ]- # 8 (O) - [ -2.137924160000000, 0.000000000000000, 0.425701000000000 ] - [ 0.000000000000000, -1.119166220000000, 0.000000000000000 ] - [ 0.430725820000000, 0.000000000000000, -1.628123690000000 ]- # 9 (Na) - [ 0.989513860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.026875410000000, 0.064085380000000 ] - [ 0.000000000000000, 0.069002830000000, 1.093832740000000 ]- # 10 (Na) - [ 0.989513860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.026875410000000, -0.064085380000000 ] - [ 0.000000000000000, -0.069002830000000, 1.093832740000000 ]- # 11 (Na) - [ 0.989513860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.026875410000000, 0.064085380000000 ] - [ 0.000000000000000, 0.069002830000000, 1.093832740000000 ]- # 12 (Na) - [ 0.989513860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.026875410000000, -0.064085380000000 ] - [ 0.000000000000000, -0.069002830000000, 1.093832740000000 ]- # 13 (Rb) - [ 1.369307130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.198062700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.058684520000000 ]- # 14 (Rb) - [ 1.369307130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.198062700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.058684520000000 ]dielectric_constant: - [ 2.737450250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.535730300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.729063950000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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