# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5adccf0f-2433-4d60-a35e-0808b60627d1/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 BaNaBO3 / C2/m (12) / materials id 6660](https://mdr.nims.go.jp/datasets/88d3bd05-0629-44fc-a36d-d061f2c100f1) ## 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/m" number: 12 Hall_symbol: "-C 2y"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: - 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symbol: Na # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Ba # 11 coordinates: [ 0.166567220000000, 0.166567220000000, 0.241528870000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.833432780000000, 0.833432780000000, 0.758471130000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.104554818153290, -0.179823417324338, 0.017014506110761 ] # a* - [ 0.104554818153291, 0.179823417324338, 0.017014506110761 ] # b* - [ 0.000521888972219, 0.000000000000000, 0.164698713112717 ] # c*unit_cell: lattice: - [ 9.569295260000001, 0.000000000000000, -0.030322700000000 ] # a - [ 0.000000000000000, 5.561010990000000, 0.000000000000000 ] # b - [ -0.988573800000000, 0.000000000000000, 6.074825400000000 ] # c points: - symbol: B # 1 coordinates: [ 0.667712130000000, 0.500000000000000, 0.751690160000000 ] mass: 10.811000 reduced_to: 1 - 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symbol: Na # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Ba # 21 coordinates: [ 0.666567220000000, 0.500000000000000, 0.241528870000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.333432780000000, 0.500000000000000, 0.758471130000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.166567220000000, 0.000000000000000, 0.241528870000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 24 coordinates: [ 0.833432780000000, 0.000000000000000, 0.758471130000000 ] mass: 137.327000 reduced_to: 22supercell: lattice: - [ 9.569295260000001, 0.000000000000000, -0.030322700000000 ] # a - [ 0.000000000000000, 11.122021980000000, 0.000000000000000 ] # b - [ -1.977147600000000, 0.000000000000000, 12.149650800000000 ] # c points: - symbol: B # 1 coordinates: [ 0.667712130000000, 0.250000000000000, 0.375845080000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.667712130000000, 0.750000000000000, 0.375845080000000 ] mass: 10.811000 reduced_to: 1 - 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symbol: O # 48 coordinates: [ 0.602485130000000, 0.642417085000000, 0.896036640000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 49 coordinates: [ 0.602485130000000, 0.357582915000000, 0.396036640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.602485130000000, 0.857582915000000, 0.396036640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 51 coordinates: [ 0.602485130000000, 0.357582915000000, 0.896036640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 52 coordinates: [ 0.602485130000000, 0.857582915000000, 0.896036640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 53 coordinates: [ 0.397514870000000, 0.357582915000000, 0.103963360000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.397514870000000, 0.857582915000000, 0.103963360000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 55 coordinates: [ 0.397514870000000, 0.357582915000000, 0.603963360000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 56 coordinates: [ 0.397514870000000, 0.857582915000000, 0.603963360000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 57 coordinates: [ 0.297471480000000, 0.000000000000000, 0.338395035000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.297471480000000, 0.500000000000000, 0.338395035000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.297471480000000, 0.000000000000000, 0.838395035000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.297471480000000, 0.500000000000000, 0.838395035000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 61 coordinates: [ 0.702528520000000, 0.000000000000000, 0.161604965000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.702528520000000, 0.500000000000000, 0.161604965000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.702528520000000, 0.000000000000000, 0.661604965000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.702528520000000, 0.500000000000000, 0.661604965000000 ] mass: 15.999400 reduced_to: 37 - symbol: Na # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 74 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 75 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 77 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 79 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Ba # 81 coordinates: [ 0.666567220000000, 0.250000000000000, 0.120764435000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.666567220000000, 0.750000000000000, 0.120764435000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.666567220000000, 0.250000000000000, 0.620764435000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.666567220000000, 0.750000000000000, 0.620764435000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.333432780000000, 0.250000000000000, 0.379235565000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.333432780000000, 0.750000000000000, 0.379235565000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.333432780000000, 0.250000000000000, 0.879235565000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.333432780000000, 0.750000000000000, 0.879235565000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.166567220000000, 0.000000000000000, 0.120764435000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 90 coordinates: [ 0.166567220000000, 0.500000000000000, 0.120764435000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 91 coordinates: [ 0.166567220000000, 0.000000000000000, 0.620764435000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 92 coordinates: [ 0.166567220000000, 0.500000000000000, 0.620764435000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 93 coordinates: [ 0.833432780000000, 0.000000000000000, 0.379235565000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 94 coordinates: [ 0.833432780000000, 0.500000000000000, 0.379235565000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 95 coordinates: [ 0.833432780000000, 0.000000000000000, 0.879235565000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 96 coordinates: [ 0.833432780000000, 0.500000000000000, 0.879235565000000 ] mass: 137.327000 reduced_to: 85born_effective_charge:- # 1 (B) - [ 2.003090460000000, 0.000000000000000, -0.694217260000000 ] - [ 0.000000000000000, 2.178864900000000, 0.000000000000000 ] - [ -0.920368960000000, 0.000000000000000, 0.546925390000000 ]- # 2 (B) - [ 2.003090460000000, 0.000000000000000, -0.694217260000000 ] - [ 0.000000000000000, 2.178864900000000, 0.000000000000000 ] - [ -0.920368960000000, 0.000000000000000, 0.546925390000000 ]- # 3 (O) - [ -1.924256500000000, 0.102620490000000, 0.134556880000000 ] - [ 0.077055940000000, -2.117163020000000, -0.111713540000000 ] - [ 0.189526040000000, -0.097662780000000, -1.305106990000000 ]- # 4 (O) - [ -1.924256500000000, -0.102620490000000, 0.134556880000000 ] - [ -0.077055940000000, -2.117163020000000, 0.111713540000000 ] - [ 0.189526040000000, 0.097662780000000, -1.305106990000000 ]- # 5 (O) - [ -1.924256500000000, 0.102620490000000, 0.134556880000000 ] - [ 0.077055940000000, -2.117163020000000, -0.111713540000000 ] - [ 0.189526040000000, -0.097662780000000, -1.305106990000000 ]- # 6 (O) - [ -1.924256500000000, -0.102620490000000, 0.134556880000000 ] - [ -0.077055940000000, -2.117163020000000, 0.111713540000000 ] - [ 0.189526040000000, 0.097662780000000, -1.305106990000000 ]- # 7 (O) - [ -2.036391880000000, 0.000000000000000, 0.329523530000000 ] - [ 0.000000000000000, -1.777700880000000, -0.000000000000000 ] - [ 0.398896640000000, -0.000000000000000, -1.563796490000000 ]- # 8 (O) - [ -2.036391880000000, 0.000000000000000, 0.329523530000000 ] - [ 0.000000000000000, -1.777700880000000, -0.000000000000000 ] - [ 0.398896640000000, -0.000000000000000, -1.563796490000000 ]- # 9 (Na) - [ 1.243214140000000, -0.000000000000000, 0.035871730000000 ] - [ -0.000000000000000, 1.148103660000000, -0.000000000000000 ] - [ 0.010121030000000, -0.000000000000000, 1.099049870000000 ]- # 10 (Na) - [ 1.180987930000000, 0.000000000000000, 0.023794660000000 ] - [ 0.000000000000000, 1.235488130000000, -0.000000000000000 ] - [ 0.015579920000000, -0.000000000000000, 1.041454610000000 ]- # 11 (Ba) - [ 2.669713400000000, -0.000000000000000, 0.065746770000000 ] - [ -0.000000000000000, 2.641366120000000, -0.000000000000000 ] - [ 0.129569770000000, -0.000000000000000, 2.556832840000000 ]- # 12 (Ba) - [ 2.669713400000000, -0.000000000000000, 0.065746770000000 ] - [ -0.000000000000000, 2.641366120000000, -0.000000000000000 ] - [ 0.129569770000000, -0.000000000000000, 2.556832840000000 ]dielectric_constant: - [ 3.200406930000000, 0.000000000000000, -0.071933450000000 ] - [ 0.000000000000000, 3.244795980000000, 0.000000000000000 ] - 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