# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/32e9a484-3170-4243-a948-3507a7648111/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 NaBrO3 / P2_13 (198) / materials id 23339](https://mdr.nims.go.jp/datasets/ec60a8bf-7f16-4fbc-9dc5-00c308c749a1) ## 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: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.672538990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.672538990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.672538990000000 ] # c points: - symbol: O # 1 coordinates: [ 0.217162260000000, 0.402779650000000, 0.010239100000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.717162260000000, 0.097220350000000, 0.989760900000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.782837740000000, 0.902779650000000, 0.489760900000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.097220350000000, 0.989760900000000, 0.717162260000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.489760900000000, 0.782837740000000, 0.902779650000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.989760900000000, 0.717162260000000, 0.097220350000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.402779650000000, 0.010239100000000, 0.217162260000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.010239100000000, 0.217162260000000, 0.402779650000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.282837740000000, 0.597220350000000, 0.510239100000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.510239100000000, 0.282837740000000, 0.597220350000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.597220350000000, 0.510239100000000, 0.282837740000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.902779650000000, 0.489760900000000, 0.782837740000000 ] mass: 15.999400 - symbol: Na # 13 coordinates: [ 0.077763520000000, 0.077763520000000, 0.077763520000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.422236480000000, 0.922236480000000, 0.577763520000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.577763520000000, 0.422236480000000, 0.922236480000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.922236480000000, 0.577763520000000, 0.422236480000000 ] mass: 22.989769 - symbol: Br # 17 coordinates: [ 0.403390130000000, 0.403390130000000, 0.403390130000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.096609870000000, 0.596609870000000, 0.903390130000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.903390130000000, 0.096609870000000, 0.596609870000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.596609870000000, 0.903390130000000, 0.096609870000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.149867989006685, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.149867989006685, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.149867989006685 ] # c*unit_cell: lattice: - [ 6.672538990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.672538990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.672538990000000 ] # c points: - symbol: O # 1 coordinates: [ 0.217162260000000, 0.402779650000000, 0.010239100000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.717162260000000, 0.097220350000000, 0.989760900000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.782837740000000, 0.902779650000000, 0.489760900000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.097220350000000, 0.989760900000000, 0.717162260000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.489760900000000, 0.782837740000000, 0.902779650000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.989760900000000, 0.717162260000000, 0.097220350000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.402779650000000, 0.010239100000000, 0.217162260000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.010239100000000, 0.217162260000000, 0.402779650000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.282837740000000, 0.597220350000000, 0.510239100000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.510239100000000, 0.282837740000000, 0.597220350000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.597220350000000, 0.510239100000000, 0.282837740000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.902779650000000, 0.489760900000000, 0.782837740000000 ] mass: 15.999400 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.077763520000000, 0.077763520000000, 0.077763520000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.422236480000000, 0.922236480000000, 0.577763520000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.577763520000000, 0.422236480000000, 0.922236480000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.922236480000000, 0.577763520000000, 0.422236480000000 ] mass: 22.989769 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.403390130000000, 0.403390130000000, 0.403390130000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.096609870000000, 0.596609870000000, 0.903390130000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.903390130000000, 0.096609870000000, 0.596609870000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.596609870000000, 0.903390130000000, 0.096609870000000 ] mass: 79.904000 reduced_to: 20supercell: lattice: - [ 6.672538990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.672538990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.672538990000000 ] # c points: - symbol: O # 1 coordinates: [ 0.217162260000000, 0.402779650000000, 0.010239100000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.717162260000000, 0.097220350000000, 0.989760900000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.782837740000000, 0.902779650000000, 0.489760900000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.097220350000000, 0.989760900000000, 0.717162260000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.489760900000000, 0.782837740000000, 0.902779650000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.989760900000000, 0.717162260000000, 0.097220350000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.402779650000000, 0.010239100000000, 0.217162260000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.010239100000000, 0.217162260000000, 0.402779650000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.282837740000000, 0.597220350000000, 0.510239100000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.510239100000000, 0.282837740000000, 0.597220350000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.597220350000000, 0.510239100000000, 0.282837740000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.902779650000000, 0.489760900000000, 0.782837740000000 ] mass: 15.999400 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.077763520000000, 0.077763520000000, 0.077763520000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.422236480000000, 0.922236480000000, 0.577763520000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.577763520000000, 0.422236480000000, 0.922236480000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.922236480000000, 0.577763520000000, 0.422236480000000 ] mass: 22.989769 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.403390130000000, 0.403390130000000, 0.403390130000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.096609870000000, 0.596609870000000, 0.903390130000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.903390130000000, 0.096609870000000, 0.596609870000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.596609870000000, 0.903390130000000, 0.096609870000000 ] mass: 79.904000 reduced_to: 20born_effective_charge:- # 1 (O) - [ -1.239237240000000, 0.742733990000000, -0.537509970000000 ] - [ 0.227277940000000, -1.415848100000000, 0.473268680000000 ] - [ -0.248486760000000, 0.411938120000000, -1.165278100000000 ]- # 2 (O) - [ -1.239237240000000, -0.742733990000000, 0.537509970000000 ] - [ -0.227277940000000, -1.415848100000000, 0.473268680000000 ] - [ 0.248486760000000, 0.411938120000000, -1.165278100000000 ]- # 3 (O) - [ -1.239237240000000, -0.742733990000000, -0.537509970000000 ] - [ -0.227277940000000, -1.415848100000000, -0.473268680000000 ] - [ -0.248486760000000, -0.411938120000000, -1.165278100000000 ]- # 4 (O) - [ -1.415848100000000, 0.473268680000000, -0.227277940000000 ] - [ 0.411938120000000, -1.165278100000000, 0.248486760000000 ] - [ -0.742733990000000, 0.537509970000000, -1.239237240000000 ]- # 5 (O) - [ -1.165278100000000, -0.248486760000000, -0.411938120000000 ] - [ -0.537509970000000, -1.239237240000000, -0.742733990000000 ] - [ -0.473268680000000, -0.227277940000000, -1.415848100000000 ]- # 6 (O) - [ -1.165278100000000, 0.248486760000000, 0.411938120000000 ] - [ 0.537509970000000, -1.239237240000000, -0.742733990000000 ] - [ 0.473268680000000, -0.227277940000000, -1.415848100000000 ]- # 7 (O) - [ -1.415848100000000, 0.473268680000000, 0.227277940000000 ] - [ 0.411938120000000, -1.165278100000000, -0.248486760000000 ] - [ 0.742733990000000, -0.537509970000000, -1.239237240000000 ]- # 8 (O) - [ -1.165278100000000, -0.248486760000000, 0.411938120000000 ] - [ -0.537509970000000, -1.239237240000000, 0.742733990000000 ] - [ 0.473268680000000, 0.227277940000000, -1.415848100000000 ]- # 9 (O) - [ -1.239237240000000, 0.742733990000000, 0.537509970000000 ] - [ 0.227277940000000, -1.415848100000000, -0.473268680000000 ] - [ 0.248486760000000, -0.411938120000000, -1.165278100000000 ]- # 10 (O) - [ -1.165278100000000, 0.248486760000000, -0.411938120000000 ] - [ 0.537509970000000, -1.239237240000000, 0.742733990000000 ] - [ -0.473268680000000, 0.227277940000000, -1.415848100000000 ]- # 11 (O) - [ -1.415848100000000, -0.473268680000000, 0.227277940000000 ] - [ -0.411938120000000, -1.165278100000000, 0.248486760000000 ] - [ 0.742733990000000, 0.537509970000000, -1.239237240000000 ]- # 12 (O) - [ -1.415848100000000, -0.473268680000000, -0.227277940000000 ] - [ -0.411938120000000, -1.165278100000000, -0.248486760000000 ] - [ -0.742733990000000, -0.537509970000000, -1.239237240000000 ]- # 13 (Na) - [ 1.171159050000000, -0.102645700000000, 0.153372950000000 ] - [ 0.153372950000000, 1.171159050000000, -0.102645700000000 ] - [ -0.102645690000000, 0.153372950000000, 1.171159050000000 ]- # 14 (Na) - [ 1.171159050000000, -0.102645700000000, -0.153372950000000 ] - [ 0.153372950000000, 1.171159050000000, 0.102645700000000 ] - [ 0.102645690000000, -0.153372950000000, 1.171159050000000 ]- # 15 (Na) - [ 1.171159050000000, 0.102645700000000, -0.153372950000000 ] - [ -0.153372950000000, 1.171159050000000, -0.102645700000000 ] - [ 0.102645690000000, 0.153372950000000, 1.171159050000000 ]- # 16 (Na) - [ 1.171159050000000, 0.102645700000000, 0.153372950000000 ] - [ -0.153372950000000, 1.171159050000000, 0.102645700000000 ] - [ -0.102645690000000, -0.153372950000000, 1.171159050000000 ]- # 17 (Br) - [ 2.649204400000000, -0.490035650000000, -0.066878670000000 ] - [ -0.066878670000000, 2.649204400000000, -0.490035650000000 ] - [ -0.490035650000000, -0.066878670000000, 2.649204400000000 ]- # 18 (Br) - [ 2.649204400000000, -0.490035650000000, 0.066878670000000 ] - [ -0.066878670000000, 2.649204400000000, 0.490035650000000 ] - [ 0.490035650000000, 0.066878670000000, 2.649204400000000 ]- # 19 (Br) - 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