# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7703a3d0-2ac6-4a75-b6b2-006ca342d71d/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 K2SnBr6 / P2_1/c (14) / materials id 574040](https://mdr.nims.go.jp/datasets/ed1304a1-d114-47b3-b8fe-edf3251144b9) ## 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_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.403773560000000, 0.000000000000000, 0.015005330000000 ] # a - [ 0.000000000000000, 7.549650770000000, 0.000000000000000 ] # b - 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symbol: Br # 140 coordinates: [ 0.840019560000000, 0.898981765000000, 0.482173215000000 ] mass: 79.904000 reduced_to: 137 - symbol: Br # 141 coordinates: [ 0.340019560000000, 0.398981765000000, 0.982173215000000 ] mass: 79.904000 reduced_to: 137 - symbol: Br # 142 coordinates: [ 0.840019560000000, 0.398981765000000, 0.982173215000000 ] mass: 79.904000 reduced_to: 137 - symbol: Br # 143 coordinates: [ 0.340019560000000, 0.898981765000000, 0.982173215000000 ] mass: 79.904000 reduced_to: 137 - symbol: Br # 144 coordinates: [ 0.840019560000000, 0.898981765000000, 0.982173215000000 ] mass: 79.904000 reduced_to: 137born_effective_charge:- # 1 (K) - [ 1.264164640000000, 0.055977890000000, 0.052119490000000 ] - [ 0.072588400000000, 1.243686120000000, 0.062367730000000 ] - [ -0.016723420000000, 0.083865150000000, 1.280864910000000 ]- # 2 (K) - [ 1.264164640000000, -0.055977890000000, 0.052119490000000 ] - [ -0.072588400000000, 1.243686120000000, -0.062367730000000 ] - [ -0.016723420000000, -0.083865150000000, 1.280864910000000 ]- # 3 (K) - [ 1.264164640000000, -0.055977890000000, 0.052119490000000 ] - [ -0.072588400000000, 1.243686120000000, -0.062367730000000 ] - [ -0.016723420000000, -0.083865150000000, 1.280864910000000 ]- # 4 (K) - [ 1.264164640000000, 0.055977890000000, 0.052119490000000 ] - [ 0.072588400000000, 1.243686120000000, 0.062367730000000 ] - [ -0.016723420000000, 0.083865150000000, 1.280864910000000 ]- # 5 (Sn) - [ 3.500866170000001, -0.122548120000000, 0.152956250000000 ] - [ 0.070473210000000, 3.528985330000000, -0.036867020000000 ] - [ -0.071872320000000, 0.067088100000000, 3.472567820000000 ]- # 6 (Sn) - [ 3.500866170000001, 0.122548120000000, 0.152956250000000 ] - [ -0.070473210000000, 3.528985330000001, 0.036867020000000 ] - [ -0.071872320000000, -0.067088100000000, 3.472567820000000 ]- # 7 (Br) - [ -0.796811930000000, -0.014380930000000, 0.064675210000000 ] - [ 0.024571780000000, -0.684780930000000, 0.013415310000000 ] - [ 0.139891570000000, 0.051279690000000, -1.474716710000000 ]- # 8 (Br) - [ -1.007357470000000, -0.414381840000000, -0.107699950000000 ] - [ -0.331886310000000, -1.289626750000000, -0.116294910000000 ] - [ -0.037101010000000, -0.036029870000000, -0.779109100000000 ]- # 9 (Br) - [ -0.796811930000000, 0.014380930000000, 0.064675210000000 ] - [ -0.024571780000000, -0.684780930000000, -0.013415310000000 ] - [ 0.139891570000000, -0.051279690000000, -1.474716710000000 ]- # 10 (Br) - [ -1.007357470000000, 0.414381840000000, -0.107699950000000 ] - [ 0.331886310000000, -1.289626750000000, 0.116294910000000 ] - [ -0.037101010000000, 0.036029870000000, -0.779109100000000 ]- # 11 (Br) - [ -1.007357470000000, -0.414381840000000, -0.107699950000000 ] - [ -0.331886310000000, -1.289626750000000, -0.116294910000000 ] - [ -0.037101010000000, -0.036029870000000, -0.779109100000000 ]- # 12 (Br) - [ -0.796811930000000, -0.014380930000000, 0.064675210000000 ] - [ 0.024571780000000, -0.684780930000000, 0.013415310000000 ] - [ 0.139891570000000, 0.051279690000000, -1.474716710000000 ]- # 13 (Br) - [ -1.210428320000000, 0.294778390000000, -0.085572880000000 ] - [ 0.378760470000000, -1.033771110000000, 0.050327830000000 ] - [ -0.050130970000000, 0.033388190000000, -0.763323010000000 ]- # 14 (Br) - [ -1.210428320000000, -0.294778390000000, -0.085572880000000 ] - [ -0.378760470000000, -1.033771110000000, -0.050327830000000 ] - [ -0.050130970000000, -0.033388190000000, -0.763323010000000 ]- # 15 (Br) - [ -0.796811930000000, 0.014380930000000, 0.064675210000000 ] - [ -0.024571780000000, -0.684780930000000, -0.013415310000000 ] - [ 0.139891570000000, -0.051279690000000, -1.474716710000000 ]- # 16 (Br) - [ -1.210428320000000, 0.294778390000000, -0.085572880000000 ] - [ 0.378760470000000, -1.033771110000000, 0.050327830000000 ] - [ -0.050130970000000, 0.033388190000000, -0.763323010000000 ]- # 17 (Br) - [ -1.007357470000000, 0.414381840000000, -0.107699950000000 ] - [ 0.331886310000000, -1.289626750000000, 0.116294910000000 ] - [ -0.037101010000000, 0.036029870000000, -0.779109100000000 ]- # 18 (Br) - [ -1.210428320000000, -0.294778390000000, -0.085572880000000 ] - 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