# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b485c06f-d426-4504-b964-f618074363dc/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 RbSmGeSe4 / P2_12_12_1 (19) / materials id 567873](https://mdr.nims.go.jp/datasets/a25edea0-814a-4529-8bc2-1234f2641c1d) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.719781410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.987311840000000, 0.000000000000000 ] # b - 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symbol: Se # 103 coordinates: [ 0.275947065000000, 0.880564500000000, 0.140795080000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.775947065000000, 0.880564500000000, 0.140795080000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.032171610000000, 0.258217280000000, 0.083779290000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.532171610000000, 0.258217280000000, 0.083779290000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.032171610000000, 0.758217280000000, 0.083779290000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.532171610000000, 0.758217280000000, 0.083779290000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.025947065000000, 0.369435500000000, 0.859204920000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.525947065000000, 0.369435500000000, 0.859204920000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.025947065000000, 0.869435500000000, 0.859204920000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.525947065000000, 0.869435500000000, 0.859204920000000 ] mass: 78.960000 reduced_to: 109born_effective_charge:- # 1 (Rb) - [ 1.216912210000000, 0.006706380000000, -0.017895930000000 ] - [ -0.032379670000000, 1.294059690000000, -0.045567700000000 ] - [ -0.018618650000000, -0.047508110000000, 1.956100280000000 ]- # 2 (Rb) - [ 1.216912210000000, 0.006706380000000, 0.017895930000000 ] - [ -0.032379670000000, 1.294059690000000, 0.045567700000000 ] - [ 0.018618650000000, 0.047508110000000, 1.956100280000000 ]- # 3 (Rb) - [ 1.216912210000000, -0.006706380000000, 0.017895930000000 ] - [ 0.032379670000000, 1.294059690000000, -0.045567700000000 ] - [ 0.018618650000000, -0.047508110000000, 1.956100280000000 ]- # 4 (Rb) - [ 1.216912210000000, -0.006706380000000, -0.017895930000000 ] - [ 0.032379670000000, 1.294059690000000, 0.045567700000000 ] - [ -0.018618650000000, 0.047508110000000, 1.956100280000000 ]- # 5 (Sm) - [ 4.515336480000000, 0.123483540000000, 0.271698200000000 ] - [ -0.056190920000000, 3.681176150000001, 0.167406220000000 ] - [ -0.086191820000000, -0.191447150000000, 1.900087570000000 ]- # 6 (Sm) - [ 4.515336480000000, -0.123483540000000, -0.271698200000000 ] - [ 0.056190920000000, 3.681176150000001, 0.167406220000000 ] - [ 0.086191820000000, -0.191447150000000, 1.900087570000000 ]- # 7 (Sm) - [ 4.515336480000000, -0.123483540000000, 0.271698200000000 ] - [ 0.056190920000000, 3.681176150000001, -0.167406220000000 ] - [ -0.086191820000000, 0.191447150000000, 1.900087570000000 ]- # 8 (Sm) - [ 4.515336480000000, 0.123483540000000, -0.271698200000000 ] - [ -0.056190920000000, 3.681176150000001, -0.167406220000000 ] - [ 0.086191820000000, 0.191447150000000, 1.900087570000000 ]- # 9 (Ge) - [ 2.841868340000000, -0.068649530000000, -0.050098320000000 ] - [ -0.187244780000000, 2.503524980000000, 0.431625080000000 ] - [ -0.327604060000000, -0.004552130000000, 1.270132700000000 ]- # 10 (Ge) - [ 2.841868340000000, 0.068649530000000, -0.050098320000000 ] - [ 0.187244780000000, 2.503524980000000, -0.431625080000000 ] - [ -0.327604060000000, 0.004552130000000, 1.270132700000000 ]- # 11 (Ge) - [ 2.841868340000000, -0.068649530000000, 0.050098320000000 ] - [ -0.187244780000000, 2.503524980000000, -0.431625080000000 ] - [ 0.327604060000000, 0.004552130000000, 1.270132700000000 ]- # 12 (Ge) - [ 2.841868340000000, 0.068649530000000, 0.050098320000000 ] - [ 0.187244780000000, 2.503524980000000, 0.431625080000000 ] - [ 0.327604060000000, -0.004552130000000, 1.270132700000000 ]- # 13 (Se) - [ -2.320600130000000, -0.510088480000000, -0.105811780000000 ] - [ -0.442793180000000, -1.703051700000000, 0.368617890000000 ] - [ -0.062189950000000, 0.115026050000000, -1.234236760000000 ]- # 14 (Se) - [ -1.870256530000000, 0.018984810000000, -0.055432570000000 ] - [ -0.388976980000000, -2.406504630000000, 0.059242770000000 ] - [ -0.000788950000000, 0.014371160000000, -1.114003550000000 ]- # 15 (Se) - [ -2.389679010000000, -0.132382130000000, -0.292650870000000 ] - [ -0.113956570000000, -1.076180080000000, 0.064851650000000 ] - [ -0.380998830000000, 0.140267830000000, -1.706934310000000 ]- # 16 (Se) - [ -1.993581350000000, -0.027498610000000, -0.171101200000000 ] - [ 0.304654640000000, -2.293024430000000, 0.299680770000000 ] - [ -0.031414170000000, 0.158517440000000, -1.071145930000000 ]- # 17 (Se) - [ -1.870256530000000, -0.018984810000000, 0.055432570000000 ] - [ 0.388976980000000, -2.406504630000000, 0.059242770000000 ] - [ 0.000788950000000, 0.014371160000000, -1.114003550000000 ]- # 18 (Se) - [ -1.993581350000000, -0.027498610000000, 0.171101200000000 ] - [ 0.304654640000000, -2.293024430000000, -0.299680770000000 ] - [ 0.031414170000000, -0.158517440000000, -1.071145930000000 ]- # 19 (Se) - [ -1.993581350000000, 0.027498610000000, 0.171101200000000 ] - [ -0.304654640000000, -2.293024430000000, 0.299680770000000 ] - [ 0.031414170000000, 0.158517440000000, -1.071145930000000 ]- # 20 (Se) - [ -2.320600130000000, -0.510088480000000, 0.105811780000000 ] - [ -0.442793180000000, -1.703051700000001, -0.368617890000000 ] - [ 0.062189950000000, -0.115026050000000, -1.234236760000000 ]- # 21 (Se) - [ -2.320600130000000, 0.510088480000000, -0.105811780000000 ] - [ 0.442793180000000, -1.703051700000001, -0.368617890000000 ] - [ -0.062189950000000, -0.115026050000000, -1.234236760000000 ]- # 22 (Se) - [ -2.320600130000000, 0.510088480000000, 0.105811780000000 ] - [ 0.442793180000000, -1.703051700000001, 0.368617890000000 ] - [ 0.062189950000000, 0.115026050000000, -1.234236760000000 ]- # 23 (Se) - [ -2.389679010000000, 0.132382130000000, -0.292650870000000 ] - [ 0.113956570000000, -1.076180080000000, -0.064851650000000 ] - [ -0.380998830000000, -0.140267830000000, -1.706934310000000 ]- # 24 (Se) - [ -1.993581350000000, 0.027498610000000, -0.171101200000000 ] - [ -0.304654640000000, -2.293024430000000, -0.299680770000000 ] - [ -0.031414170000000, -0.158517440000000, -1.071145930000000 ]- # 25 (Se) - [ -2.389679010000000, -0.132382130000000, 0.292650870000000 ] - [ -0.113956570000000, -1.076180080000000, -0.064851650000000 ] - [ 0.380998830000000, -0.140267830000000, -1.706934310000000 ]- # 26 (Se) - [ -1.870256530000000, -0.018984810000000, -0.055432570000000 ] - [ 0.388976980000000, -2.406504630000000, -0.059242770000000 ] - [ -0.000788950000000, -0.014371160000000, -1.114003550000000 ]- # 27 (Se) - [ -2.389679010000000, 0.132382130000000, 0.292650870000000 ] - [ 0.113956570000000, -1.076180080000000, 0.064851650000000 ] - [ 0.380998830000000, 0.140267830000000, -1.706934310000000 ]- # 28 (Se) - [ -1.870256530000000, 0.018984810000000, 0.055432570000000 ] - [ -0.388976980000000, -2.406504630000000, -0.059242770000000 ] - [ 0.000788950000000, -0.014371160000000, -1.114003550000000 ]dielectric_constant: - [ 6.850761340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.312027000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.746686290000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0058104000000000, -0.0001438900000000, -0.0009768400000000 ] - 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