# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2edb42b-48b2-4d60-9c54-1da80ea49697/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 RbGeBiS4 / P2_1/c (14) / materials id 559227](https://mdr.nims.go.jp/datasets/b1001a3c-01c1-4e7c-9bc2-75c17147d455) ## 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, 1 ]primitive_cell: lattice: - [ 6.550148290000000, 0.000000000000000, 0.008119550000000 ] # a - [ 0.000000000000000, 6.741391090000000, 0.000000000000000 ] # b - 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symbol: S # 112 coordinates: [ 0.986019405000000, 0.754701585000000, 0.138655330000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Rb) - [ 1.203206860000000, 0.013098590000000, -0.102834350000000 ] - [ -0.011663030000000, 1.279762880000000, -0.088848610000000 ] - [ -0.113569250000000, -0.037982390000000, 1.960246260000000 ]- # 2 (Rb) - [ 1.203206860000000, -0.013098590000000, -0.102834350000000 ] - [ 0.011663030000000, 1.279762880000000, 0.088848610000000 ] - [ -0.113569250000000, 0.037982390000000, 1.960246260000000 ]- # 3 (Rb) - [ 1.203206860000000, 0.013098590000000, -0.102834350000000 ] - [ -0.011663030000000, 1.279762880000000, -0.088848610000000 ] - [ -0.113569250000000, -0.037982390000000, 1.960246260000000 ]- # 4 (Rb) - [ 1.203206860000000, -0.013098590000000, -0.102834350000000 ] - [ 0.011663030000000, 1.279762880000000, 0.088848610000000 ] - [ -0.113569250000000, 0.037982390000000, 1.960246260000000 ]- # 5 (Ge) - [ 3.650258150000000, -0.380911660000000, 0.068619720000000 ] - [ -0.159616650000000, 2.379214170000000, -1.014311350000000 ] - [ -0.414944370000000, -0.075066910000000, 0.995099410000000 ]- # 6 (Ge) - [ 3.650258150000000, 0.380911660000000, 0.068619720000000 ] - [ 0.159616650000000, 2.379214170000000, 1.014311350000000 ] - [ -0.414944370000000, 0.075066910000000, 0.995099410000000 ]- # 7 (Ge) - [ 3.650258150000000, -0.380911660000000, 0.068619720000000 ] - [ -0.159616650000000, 2.379214170000000, -1.014311350000000 ] - [ -0.414944370000000, -0.075066910000000, 0.995099410000000 ]- # 8 (Ge) - [ 3.650258150000000, 0.380911660000000, 0.068619720000000 ] - [ 0.159616650000000, 2.379214170000000, 1.014311350000000 ] - [ -0.414944370000000, 0.075066910000000, 0.995099410000000 ]- # 9 (Bi) - [ 5.889265910000000, 0.463630980000000, 0.034550570000000 ] - [ -0.456100300000000, 5.305996090000000, 0.163905940000000 ] - [ 0.180939190000000, -0.295053070000000, 2.445463310000000 ]- # 10 (Bi) - [ 5.889265910000000, -0.463630980000000, 0.034550570000000 ] - [ 0.456100300000000, 5.305996090000000, -0.163905940000000 ] - [ 0.180939190000000, 0.295053070000000, 2.445463310000000 ]- # 11 (Bi) - [ 5.889265910000000, -0.463630980000000, 0.034550570000000 ] - [ 0.456100300000000, 5.305996090000000, -0.163905940000000 ] - [ 0.180939190000000, 0.295053070000000, 2.445463310000000 ]- # 12 (Bi) - [ 5.889265910000000, 0.463630980000000, 0.034550570000000 ] - [ -0.456100300000000, 5.305996090000000, 0.163905940000000 ] - [ 0.180939190000000, -0.295053070000000, 2.445463310000000 ]- # 13 (S) - [ -2.239382690000000, -0.449300910000000, -0.156020750000000 ] - [ -0.635125110000000, -2.647657890000000, -0.370215450000000 ] - [ 0.052878340000000, -0.138892170000000, -1.443080140000000 ]- # 14 (S) - [ -2.766792440000000, 0.053663480000000, -0.126903380000000 ] - [ 0.312231800000000, -1.003723110000000, 0.136553570000000 ] - [ -0.012047120000000, 0.099634680000000, -1.817721490000000 ]- # 15 (S) - [ -2.723360840000000, 0.392456580000000, 0.382584430000000 ] - [ 0.409253650000000, -2.864112990000000, 0.210800680000000 ] - [ 0.248875640000000, 0.084818430000000, -1.066167530000000 ]- # 16 (S) - [ -2.723360840000000, -0.392456580000000, 0.382584430000000 ] - [ -0.409253650000000, -2.864112990000000, -0.210800680000000 ] - [ 0.248875640000000, -0.084818430000000, -1.066167530000000 ]- # 17 (S) - [ -2.723360840000000, 0.392456580000000, 0.382584430000000 ] - [ 0.409253650000000, -2.864112990000000, 0.210800680000000 ] - [ 0.248875640000000, 0.084818430000000, -1.066167530000000 ]- # 18 (S) - [ -3.013194930000000, 1.147522910000000, -0.099996230000000 ] - [ 1.038739820000000, -2.449479160000000, -0.731635720000000 ] - [ 0.057867550000000, -0.263101740000000, -1.073839810000000 ]- # 19 (S) - [ -2.766792440000000, 0.053663480000000, -0.126903380000000 ] - [ 0.312231800000000, -1.003723110000000, 0.136553570000000 ] - [ -0.012047120000000, 0.099634680000000, -1.817721490000000 ]- # 20 (S) - [ -2.239382690000000, 0.449300910000000, -0.156020750000000 ] - [ 0.635125110000000, -2.647657890000000, 0.370215450000000 ] - [ 0.052878340000000, 0.138892170000000, -1.443080140000000 ]- # 21 (S) - [ -2.766792440000000, -0.053663480000000, -0.126903380000000 ] - [ -0.312231800000000, -1.003723110000000, -0.136553570000000 ] - [ -0.012047120000000, -0.099634680000000, -1.817721490000000 ]- # 22 (S) - [ -2.239382690000000, 0.449300910000000, -0.156020750000000 ] - [ 0.635125110000000, -2.647657890000000, 0.370215450000000 ] - [ 0.052878340000000, 0.138892170000000, -1.443080140000000 ]- # 23 (S) - [ -2.766792440000000, -0.053663480000000, -0.126903380000000 ] - [ -0.312231800000000, -1.003723110000000, -0.136553570000000 ] - [ -0.012047120000000, -0.099634680000000, -1.817721490000000 ]- # 24 (S) - [ -3.013194930000000, 1.147522910000000, -0.099996230000000 ] - [ 1.038739820000000, -2.449479160000000, -0.731635720000000 ] - [ 0.057867550000000, -0.263101740000000, -1.073839810000000 ]- # 25 (S) - [ -2.723360840000000, -0.392456580000000, 0.382584430000000 ] - [ -0.409253650000000, -2.864112990000000, -0.210800680000000 ] - [ 0.248875640000000, -0.084818430000000, -1.066167530000000 ]- # 26 (S) - [ -3.013194930000000, -1.147522910000000, -0.099996230000000 ] - [ -1.038739820000000, -2.449479160000000, 0.731635720000000 ] - [ 0.057867550000000, 0.263101740000000, -1.073839810000000 ]- # 27 (S) - [ -3.013194930000000, -1.147522910000000, -0.099996230000000 ] - [ -1.038739820000000, -2.449479160000000, 0.731635720000000 ] - [ 0.057867550000000, 0.263101740000000, -1.073839810000000 ]- # 28 (S) - [ -2.239382690000000, -0.449300910000000, -0.156020750000000 ] - [ -0.635125110000000, -2.647657890000000, -0.370215450000000 ] - [ 0.052878340000000, -0.138892170000000, -1.443080140000000 ]dielectric_constant: - [ 7.496605710000000, 0.000000000000000, -0.075722690000000 ] - [ 0.000000000000000, 7.296401760000000, 0.000000000000000 ] - [ -0.075722750000000, 0.000000000000000, 4.520009390000000 ]displacements:- atom: 1 displacement: [ 0.0099999923169942, 0.0000000000000000, 0.0000123959693770 ] forces: - [ -0.0065957200000000, -0.0012624100000000, 0.0036621800000000 ] - 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