# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e14de21-af77-4251-9b30-dbf3d5daa97c/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 K3BiSe3 / P2_13 (198) / materials id 28980](https://mdr.nims.go.jp/datasets/ab6d04f2-877d-47c1-aeeb-d7047eb11dde) ## 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: - [ 9.739120970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.739120970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.739120970000000 ] # c points: - symbol: K # 1 coordinates: [ 0.323279650000000, 0.323279650000000, 0.323279650000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.176720350000000, 0.676720350000000, 0.823279650000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.823279650000000, 0.176720350000000, 0.676720350000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.676720350000000, 0.823279650000000, 0.176720350000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.572031580000000, 0.572031580000000, 0.572031580000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.927968420000000, 0.427968420000000, 0.072031580000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.072031580000000, 0.927968420000000, 0.427968420000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.427968420000000, 0.072031580000000, 0.927968420000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.815013690000000, 0.815013690000000, 0.815013690000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.684986310000000, 0.184986310000000, 0.315013690000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.315013690000000, 0.684986310000000, 0.184986310000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.184986310000000, 0.315013690000000, 0.684986310000000 ] mass: 39.098300 - symbol: Bi # 13 coordinates: [ 0.037518710000000, 0.037518710000000, 0.037518710000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.462481290000000, 0.962481290000000, 0.537518710000000 ] mass: 208.980400 - symbol: Bi # 15 coordinates: [ 0.537518710000000, 0.462481290000000, 0.962481290000000 ] mass: 208.980400 - symbol: Bi # 16 coordinates: [ 0.962481290000000, 0.537518710000000, 0.462481290000000 ] mass: 208.980400 - symbol: Se # 17 coordinates: [ 0.224524930000000, 0.614190650000000, 0.499074870000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.499074870000000, 0.224524930000000, 0.614190650000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.614190650000000, 0.499074870000000, 0.224524930000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.885809350000000, 0.500925130000000, 0.724524930000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.999074870000000, 0.275475070000000, 0.385809350000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.385809350000000, 0.999074870000000, 0.275475070000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.000925130000000, 0.775475070000000, 0.114190650000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.500925130000000, 0.724524930000000, 0.885809350000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.114190650000000, 0.000925130000000, 0.775475070000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.724524930000000, 0.885809350000000, 0.500925130000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.775475070000000, 0.114190650000000, 0.000925130000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.275475070000000, 0.385809350000000, 0.999074870000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.102678671214821, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.102678671214821, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.102678671214821 ] # c*unit_cell: lattice: - [ 9.739120970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.739120970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.739120970000000 ] # c points: - symbol: K # 1 coordinates: [ 0.323279650000000, 0.323279650000000, 0.323279650000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.176720350000000, 0.676720350000000, 0.823279650000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.823279650000000, 0.176720350000000, 0.676720350000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.676720350000000, 0.823279650000000, 0.176720350000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.572031580000000, 0.572031580000000, 0.572031580000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.927968420000000, 0.427968420000000, 0.072031580000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.072031580000000, 0.927968420000000, 0.427968420000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.427968420000000, 0.072031580000000, 0.927968420000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.815013690000000, 0.815013690000000, 0.815013690000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.684986310000000, 0.184986310000000, 0.315013690000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.315013690000000, 0.684986310000000, 0.184986310000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.184986310000000, 0.315013690000000, 0.684986310000000 ] mass: 39.098300 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.037518710000000, 0.037518710000000, 0.037518710000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.462481290000000, 0.962481290000000, 0.537518710000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.537518710000000, 0.462481290000000, 0.962481290000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.962481290000000, 0.537518710000000, 0.462481290000000 ] mass: 208.980400 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.224524930000000, 0.614190650000000, 0.499074870000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.499074870000000, 0.224524930000000, 0.614190650000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.614190650000000, 0.499074870000000, 0.224524930000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.885809350000000, 0.500925130000000, 0.724524930000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.999074870000000, 0.275475070000000, 0.385809350000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.385809350000000, 0.999074870000000, 0.275475070000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.000925130000000, 0.775475070000000, 0.114190650000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.500925130000000, 0.724524930000000, 0.885809350000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.114190650000000, 0.000925130000000, 0.775475070000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.724524930000000, 0.885809350000000, 0.500925130000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.775475070000000, 0.114190650000000, 0.000925130000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.275475070000000, 0.385809350000000, 0.999074870000000 ] mass: 78.960000 reduced_to: 28supercell: lattice: - [ 9.739120970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.739120970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.739120970000000 ] # c points: - symbol: K # 1 coordinates: [ 0.323279650000000, 0.323279650000000, 0.323279650000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.176720350000000, 0.676720350000000, 0.823279650000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.823279650000000, 0.176720350000000, 0.676720350000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.676720350000000, 0.823279650000000, 0.176720350000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.572031580000000, 0.572031580000000, 0.572031580000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.927968420000000, 0.427968420000000, 0.072031580000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.072031580000000, 0.927968420000000, 0.427968420000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.427968420000000, 0.072031580000000, 0.927968420000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.815013690000000, 0.815013690000000, 0.815013690000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.684986310000000, 0.184986310000000, 0.315013690000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.315013690000000, 0.684986310000000, 0.184986310000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.184986310000000, 0.315013690000000, 0.684986310000000 ] mass: 39.098300 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.037518710000000, 0.037518710000000, 0.037518710000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.462481290000000, 0.962481290000000, 0.537518710000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.537518710000000, 0.462481290000000, 0.962481290000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.962481290000000, 0.537518710000000, 0.462481290000000 ] mass: 208.980400 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.224524930000000, 0.614190650000000, 0.499074870000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.499074870000000, 0.224524930000000, 0.614190650000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.614190650000000, 0.499074870000000, 0.224524930000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.885809350000000, 0.500925130000000, 0.724524930000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.999074870000000, 0.275475070000000, 0.385809350000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.385809350000000, 0.999074870000000, 0.275475070000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.000925130000000, 0.775475070000000, 0.114190650000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.500925130000000, 0.724524930000000, 0.885809350000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.114190650000000, 0.000925130000000, 0.775475070000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.724524930000000, 0.885809350000000, 0.500925130000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.775475070000000, 0.114190650000000, 0.000925130000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.275475070000000, 0.385809350000000, 0.999074870000000 ] mass: 78.960000 reduced_to: 28born_effective_charge:- # 1 (K) - [ 1.027646700000000, -0.177428080000000, -0.257746790000000 ] - [ -0.257746790000000, 1.027646700000000, -0.177428080000000 ] - [ -0.177428080000000, -0.257746790000000, 1.027646700000000 ]- # 2 (K) - [ 1.027646700000000, -0.177428080000000, 0.257746790000000 ] - [ -0.257746790000000, 1.027646700000000, 0.177428080000000 ] - [ 0.177428080000000, 0.257746790000000, 1.027646700000000 ]- # 3 (K) - [ 1.027646700000000, 0.177428080000000, 0.257746790000000 ] - [ 0.257746790000000, 1.027646700000000, -0.177428080000000 ] - [ 0.177428080000000, -0.257746790000000, 1.027646700000000 ]- # 4 (K) - [ 1.027646700000000, 0.177428080000000, -0.257746790000000 ] - [ 0.257746790000000, 1.027646700000000, 0.177428080000000 ] - [ -0.177428080000000, 0.257746790000000, 1.027646700000000 ]- # 5 (K) - [ 1.372181720000000, -0.076399710000000, 0.156042220000000 ] - [ 0.156042210000000, 1.372181720000000, -0.076399710000000 ] - [ -0.076399710000000, 0.156042220000000, 1.372181720000000 ]- # 6 (K) - [ 1.372181720000000, -0.076399710000000, -0.156042220000000 ] - [ 0.156042210000000, 1.372181720000000, 0.076399710000000 ] - [ 0.076399710000000, -0.156042220000000, 1.372181720000000 ]- # 7 (K) - [ 1.372181720000000, 0.076399710000000, -0.156042220000000 ] - [ -0.156042210000000, 1.372181720000000, -0.076399710000000 ] - [ 0.076399710000000, 0.156042220000000, 1.372181720000000 ]- # 8 (K) - [ 1.372181720000000, 0.076399710000000, 0.156042220000000 ] - [ -0.156042210000000, 1.372181720000000, 0.076399710000000 ] - [ -0.076399710000000, -0.156042220000000, 1.372181720000000 ]- # 9 (K) - [ 1.028873350000000, 0.067725830000000, 0.285113450000000 ] - [ 0.285113450000000, 1.028873350000000, 0.067725830000000 ] - [ 0.067725830000000, 0.285113450000000, 1.028873350000000 ]- # 10 (K) - [ 1.028873350000000, 0.067725830000000, -0.285113450000000 ] - [ 0.285113450000000, 1.028873350000000, -0.067725830000000 ] - [ -0.067725830000000, -0.285113450000000, 1.028873350000000 ]- # 11 (K) - [ 1.028873350000000, -0.067725830000000, -0.285113450000000 ] - [ -0.285113450000000, 1.028873350000000, 0.067725830000000 ] - [ -0.067725830000000, 0.285113450000000, 1.028873350000000 ]- # 12 (K) - [ 1.028873350000000, -0.067725830000000, 0.285113450000000 ] - [ -0.285113450000000, 1.028873350000000, -0.067725830000000 ] - [ 0.067725830000000, -0.285113450000000, 1.028873350000000 ]- # 13 (Bi) - [ 2.270333240000000, -0.190934200000000, -0.474060630000000 ] - [ -0.474060630000000, 2.270333240000000, -0.190934200000000 ] - [ -0.190934200000000, -0.474060630000000, 2.270333240000000 ]- # 14 (Bi) - [ 2.270333240000000, -0.190934200000000, 0.474060630000000 ] - [ -0.474060630000000, 2.270333240000000, 0.190934200000000 ] - [ 0.190934200000000, 0.474060630000000, 2.270333240000000 ]- # 15 (Bi) - [ 2.270333240000000, 0.190934200000000, 0.474060630000000 ] - [ 0.474060630000000, 2.270333240000000, -0.190934200000000 ] - [ 0.190934200000000, -0.474060630000000, 2.270333240000000 ]- # 16 (Bi) - [ 2.270333240000000, 0.190934200000000, -0.474060630000000 ] - [ 0.474060630000000, 2.270333240000000, 0.190934200000000 ] - [ -0.190934200000000, 0.474060630000000, 2.270333240000000 ]- # 17 (Se) - [ -2.858599200000000, -0.384467840000000, -0.107802440000000 ] - [ -0.765297750000000, -1.550908730000000, 0.020943380000000 ] - [ -0.035582160000000, -0.055049130000000, -1.289527070000000 ]- # 18 (Se) - [ -1.289527070000000, -0.035582160000000, -0.055049130000000 ] - [ -0.107802440000000, -2.858599200000000, -0.384467840000000 ] - [ 0.020943380000000, -0.765297750000000, -1.550908730000000 ]- # 19 (Se) - [ -1.550908730000000, 0.020943380000000, -0.765297750000000 ] - [ -0.055049130000000, -1.289527070000000, -0.035582160000000 ] - [ -0.384467840000000, -0.107802440000000, -2.858599200000000 ]- # 20 (Se) - [ -1.550908730000000, 0.020943380000000, 0.765297750000000 ] - [ -0.055049130000000, -1.289527070000000, 0.035582160000000 ] - [ 0.384467840000000, 0.107802440000000, -2.858599200000000 ]- # 21 (Se) - [ -1.289527070000000, 0.035582160000000, 0.055049130000000 ] - [ 0.107802440000000, -2.858599200000000, -0.384467840000000 ] - [ -0.020943380000000, -0.765297750000000, -1.550908730000000 ]- # 22 (Se) - [ -1.550908730000000, -0.020943380000000, -0.765297750000000 ] - [ 0.055049130000000, -1.289527070000000, 0.035582160000000 ] - [ -0.384467840000000, 0.107802440000000, -2.858599200000000 ]- # 23 (Se) - [ -1.289527070000000, -0.035582160000000, 0.055049130000000 ] - [ -0.107802440000000, -2.858599200000000, 0.384467840000000 ] - [ -0.020943380000000, 0.765297750000000, -1.550908730000000 ]- # 24 (Se) - [ -1.289527070000000, 0.035582160000000, -0.055049130000000 ] - [ 0.107802440000000, -2.858599200000000, 0.384467840000000 ] - [ 0.020943380000000, 0.765297750000000, -1.550908730000000 ]- # 25 (Se) - [ -1.550908730000000, -0.020943380000000, 0.765297750000000 ] - [ 0.055049130000000, -1.289527070000000, -0.035582160000000 ] - [ 0.384467840000000, -0.107802440000000, -2.858599200000000 ]- # 26 (Se) - [ -2.858599200000000, 0.384467840000000, 0.107802440000000 ] - [ 0.765297750000000, -1.550908730000000, 0.020943380000000 ] - [ 0.035582160000000, -0.055049130000000, -1.289527070000000 ]- # 27 (Se) - [ -2.858599200000000, 0.384467840000000, -0.107802440000000 ] - [ 0.765297750000000, -1.550908730000000, -0.020943380000000 ] - [ -0.035582160000000, 0.055049130000000, -1.289527070000000 ]- # 28 (Se) - [ -2.858599200000000, -0.384467840000000, 0.107802440000000 ] - [ -0.765297750000000, -1.550908730000000, -0.020943380000000 ] - [ 0.035582160000000, 0.055049130000000, -1.289527070000000 ]dielectric_constant: - [ 4.985101990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.985101990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.985101990000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0196150400000000, 0.0011903300000000, 0.0011403600000000 ] - [ -0.0001025800000000, -0.0000298800000000, -0.0001869900000000 ] - [ 0.0004436200000000, 0.0001870100000000, -0.0001357900000000 ] - [ 0.0002057600000000, 0.0001350200000000, -0.0000291400000000 ] - [ 0.0005199500000000, 0.0008077900000000, 0.0008281300000000 ] - [ 0.0007979600000000, -0.0002627400000000, 0.0005760900000000 ] - [ 0.0001435200000000, 0.0005024900000000, -0.0000671600000000 ] - [ -0.0001619900000000, -0.0001208900000000, -0.0001842800000000 ] - [ 0.0001781000000000, -0.0000883100000000, -0.0000202700000000 ] - [ 0.0036748600000000, -0.0014627100000000, -0.0000007400000000 ] - [ -0.0009208000000000, -0.0002000200000000, 0.0001623300000000 ] - [ -0.0003513100000000, 0.0000879500000000, -0.0016457500000000 ] - [ 0.0003393500000000, 0.0001903500000000, 0.0004226800000000 ] - [ 0.0000946800000000, -0.0012191100000000, -0.0002068200000000 ] - [ -0.0009707500000000, 0.0000756800000000, -0.0022022600000000 ] - [ 0.0013907400000000, -0.0022679400000000, -0.0013343200000000 ] - [ 0.0012579100000000, -0.0001585300000000, 0.0000318200000000 ] - [ 0.0014380700000000, 0.0005027700000000, 0.0012423400000000 ] - [ 0.0026236200000000, 0.0012464300000000, 0.0006343000000000 ] - [ -0.0004357100000000, 0.0001090600000000, 0.0007688100000000 ] - [ 0.0081899200000000, 0.0024691900000000, -0.0013042800000000 ] - [ 0.0007237300000000, -0.0013541400000000, -0.0004012000000000 ] - 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