# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fcd33355-6ca6-430c-a517-9e52a219a12a/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 BaNa6O4 / P4_2/nmc (137) / materials id 755322](https://mdr.nims.go.jp/datasets/232f5f88-c61b-44ef-997b-8a4da1e071ae) ## 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_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.052201680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.052201680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.643370830000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Na # 3 coordinates: [ 0.712978740000000, 0.712978740000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.287021260000000, 0.712978740000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.019960760000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.519960760000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.712978740000000, 0.287021260000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.287021260000000, 0.287021260000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.212978740000000, 0.212978740000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.787021260000000, 0.212978740000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.480039240000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.980039240000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.212978740000000, 0.787021260000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.787021260000000, 0.787021260000000, 0.500000000000000 ] mass: 22.989769 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.731528180000000, 0.767367860000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.231528180000000, 0.500000000000000, 0.267367860000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.768471820000000, 0.500000000000000, 0.267367860000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.268471820000000, 0.767367860000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.231528180000000, 0.732632140000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.268471820000000, 0.000000000000000, 0.232632140000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.731528180000000, 0.000000000000000, 0.232632140000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.768471820000000, 0.732632140000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.124189636541741, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.124189636541741, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.177199058882331 ] # c*unit_cell: lattice: - [ 8.052201680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.052201680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.643370830000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.712978740000000, 0.712978740000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.287021260000000, 0.712978740000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.019960760000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.519960760000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.712978740000000, 0.287021260000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.287021260000000, 0.287021260000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.212978740000000, 0.212978740000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.787021260000000, 0.212978740000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.480039240000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.980039240000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.212978740000000, 0.787021260000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.787021260000000, 0.787021260000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.731528180000000, 0.767367860000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.231528180000000, 0.500000000000000, 0.267367860000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.768471820000000, 0.500000000000000, 0.267367860000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.268471820000000, 0.767367860000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.231528180000000, 0.732632140000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.268471820000000, 0.000000000000000, 0.232632140000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.731528180000000, 0.000000000000000, 0.232632140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.768471820000000, 0.732632140000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 8.052201680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.052201680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.286741660000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.712978740000000, 0.712978740000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.712978740000000, 0.712978740000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.287021260000000, 0.712978740000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.287021260000000, 0.712978740000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.009980380000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.509980380000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.259980380000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.759980380000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.712978740000000, 0.287021260000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.712978740000000, 0.287021260000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.287021260000000, 0.287021260000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.287021260000000, 0.287021260000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.212978740000000, 0.212978740000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.212978740000000, 0.212978740000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.787021260000000, 0.212978740000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.787021260000000, 0.212978740000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.240019620000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.740019620000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.490019620000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.990019620000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.212978740000000, 0.787021260000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.212978740000000, 0.787021260000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.787021260000000, 0.787021260000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.787021260000000, 0.787021260000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.731528180000000, 0.383683930000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.000000000000000, 0.731528180000000, 0.883683930000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.231528180000000, 0.500000000000000, 0.133683930000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.231528180000000, 0.500000000000000, 0.633683930000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.768471820000000, 0.500000000000000, 0.133683930000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.768471820000000, 0.500000000000000, 0.633683930000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.268471820000000, 0.383683930000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.268471820000000, 0.883683930000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.231528180000000, 0.366316070000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.231528180000000, 0.866316070000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.268471820000000, 0.000000000000000, 0.116316070000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.268471820000000, 0.000000000000000, 0.616316070000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.731528180000000, 0.000000000000000, 0.116316070000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.731528180000000, 0.000000000000000, 0.616316070000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.500000000000000, 0.768471820000000, 0.366316070000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.768471820000000, 0.866316070000000 ] mass: 15.999400 reduced_to: 43born_effective_charge:- # 1 (Ba) - [ 2.129004580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.129004580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.837830720000000 ]- # 2 (Ba) - [ 2.129004580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.129004580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.837830720000000 ]- # 3 (Na) - [ 0.978739400000000, 0.094199810000000, -0.011740000000000 ] - [ 0.094199810000000, 0.978739400000000, 0.011740000000000 ] - [ -0.001506140000000, 0.001506140000000, 0.960019720000000 ]- # 4 (Na) - [ 0.978739400000000, -0.094199810000000, 0.011740000000000 ] - [ -0.094199810000000, 0.978739400000000, 0.011740000000000 ] - [ 0.001506140000000, 0.001506140000000, 0.960019720000000 ]- # 5 (Na) - [ 0.896170220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.985992020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.891997290000000 ]- # 6 (Na) - [ 0.985992020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.896170220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.891997290000000 ]- # 7 (Na) - [ 0.978739400000000, -0.094199810000000, -0.011740000000000 ] - [ -0.094199810000000, 0.978739400000000, -0.011740000000000 ] - [ -0.001506140000000, -0.001506140000000, 0.960019720000000 ]- # 8 (Na) - [ 0.978739400000000, 0.094199810000000, 0.011740000000000 ] - [ 0.094199810000000, 0.978739400000000, -0.011740000000000 ] - [ 0.001506140000000, -0.001506140000000, 0.960019720000000 ]- # 9 (Na) - [ 0.978739400000000, 0.094199810000000, 0.011740000000000 ] - [ 0.094199810000000, 0.978739400000000, -0.011740000000000 ] - [ 0.001506140000000, -0.001506140000000, 0.960019720000000 ]- # 10 (Na) - [ 0.978739400000000, -0.094199810000000, -0.011740000000000 ] - [ -0.094199810000000, 0.978739400000000, -0.011740000000000 ] - [ -0.001506140000000, -0.001506140000000, 0.960019720000000 ]- # 11 (Na) - [ 0.896170220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.985992020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.891997290000000 ]- # 12 (Na) - [ 0.985992020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.896170220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.891997290000000 ]- # 13 (Na) - [ 0.978739400000000, -0.094199810000000, 0.011740000000000 ] - [ -0.094199810000000, 0.978739400000000, 0.011740000000000 ] - [ 0.001506140000000, 0.001506140000000, 0.960019720000000 ]- # 14 (Na) - [ 0.978739400000000, 0.094199810000000, -0.011740000000000 ] - [ 0.094199810000000, 0.978739400000000, 0.011740000000000 ] - [ -0.001506140000000, 0.001506140000000, 0.960019720000000 ]- # 15 (O) - [ -1.741593520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.221468690000000, -0.406979860000000 ] - [ 0.000000000000000, -0.330944430000000, -1.865476050000000 ]- # 16 (O) - [ -2.221468690000000, 0.000000000000000, -0.406979860000000 ] - [ 0.000000000000000, -1.741593520000000, 0.000000000000000 ] - [ -0.330944430000000, 0.000000000000000, -1.865476050000000 ]- # 17 (O) - [ -2.221468690000000, 0.000000000000000, 0.406979860000000 ] - [ 0.000000000000000, -1.741593520000000, 0.000000000000000 ] - [ 0.330944430000000, 0.000000000000000, -1.865476050000000 ]- # 18 (O) - [ -1.741593520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.221468690000000, 0.406979860000000 ] - [ 0.000000000000000, 0.330944430000000, -1.865476050000000 ]- # 19 (O) - [ -1.741593520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.221468690000000, 0.406979860000000 ] - [ 0.000000000000000, 0.330944430000000, -1.865476050000000 ]- # 20 (O) - [ -2.221468690000000, 0.000000000000000, -0.406979860000000 ] - 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