# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a16662e4-23d3-45f9-9eaf-a68665e2d0a7/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 Ga2BiS4 / P4/nnc (126) / materials id 556712](https://mdr.nims.go.jp/datasets/e4cb2274-54e3-4b8a-a55c-4232f81aeb79) ## 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: "P4/nnc" number: 126 Hall_symbol: "P 4 2 -1n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.445706810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.445706810000000, 0.000000000000000 ] # b - 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symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.131077880000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.368922120000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.631077880000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.868922120000000 ] mass: 208.980400 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.668155610000000, 0.160542310000000, 0.624803750000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.331844390000000, 0.160542310000000, 0.375196250000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.668155610000000, 0.839457690000000, 0.375196250000000 ] mass: 32.065000 reduced_to: 15 - 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symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 9 - 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symbol: S # 103 coordinates: [ 0.084077805000000, 0.830271155000000, 0.875196250000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.584077805000000, 0.830271155000000, 0.875196250000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.169728845000000, 0.084077805000000, 0.875196250000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.669728845000000, 0.084077805000000, 0.875196250000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.169728845000000, 0.584077805000000, 0.875196250000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.669728845000000, 0.584077805000000, 0.875196250000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.330271155000000, 0.084077805000000, 0.124803750000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.830271155000000, 0.084077805000000, 0.124803750000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.330271155000000, 0.584077805000000, 0.124803750000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.830271155000000, 0.584077805000000, 0.124803750000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Ga) - [ 2.211066280000000, 1.002584670000000, 0.000000000000000 ] - [ -1.002584670000000, 2.211066280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.591865180000000 ]- # 2 (Ga) - [ 1.198506220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.126499010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.348287420000000 ]- # 3 (Ga) - [ 2.211066280000000, -1.002584670000000, 0.000000000000000 ] - [ 1.002584670000000, 2.211066280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.591865180000000 ]- # 4 (Ga) - [ 1.198506220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.126499010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.348287420000000 ]- # 5 (Ga) - [ 3.126499010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.198506220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.348287420000000 ]- # 6 (Ga) - [ 2.211066280000000, -1.002584670000000, 0.000000000000000 ] - [ 1.002584670000000, 2.211066280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.591865180000000 ]- # 7 (Ga) - [ 3.126499010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.198506220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.348287420000000 ]- # 8 (Ga) - [ 2.211066280000000, 1.002584670000000, 0.000000000000000 ] - [ -1.002584670000000, 2.211066280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.591865180000000 ]- # 9 (Bi) - [ 4.519279690000000, -0.940632390000000, 0.000000000000000 ] - [ 0.940632390000000, 4.519279690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.977782590000000 ]- # 10 (Bi) - [ 4.519279690000000, -0.940632390000000, 0.000000000000000 ] - [ 0.940632390000000, 4.519279690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.977782590000000 ]- # 11 (Bi) - [ 4.519279690000000, 0.940632390000000, 0.000000000000000 ] - [ -0.940632390000000, 4.519279690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.977782590000000 ]- # 12 (Bi) - [ 4.519279690000000, 0.940632390000000, 0.000000000000000 ] - [ -0.940632390000000, 4.519279690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.977782590000000 ]- # 13 (S) - [ -1.110692820000000, 0.018111030000000, -0.056158010000000 ] - [ -0.351151700000000, -3.335731470000000, -0.025727010000000 ] - [ -0.042110280000000, 0.150870780000000, -1.979483800000000 ]- # 14 (S) - [ -1.110692820000000, -0.018111030000000, -0.056158010000000 ] - [ 0.351151700000000, -3.335731470000000, 0.025727010000000 ] - [ -0.042110280000000, -0.150870780000000, -1.979483800000000 ]- # 15 (S) - [ -1.110692820000000, -0.018111030000000, 0.056158010000000 ] - [ 0.351151700000000, -3.335731470000000, -0.025727010000000 ] - [ 0.042110280000000, 0.150870780000000, -1.979483800000000 ]- # 16 (S) - [ -1.110692820000000, 0.018111030000000, -0.056158010000000 ] - [ -0.351151700000000, -3.335731470000000, -0.025727010000000 ] - [ -0.042110280000000, 0.150870780000000, -1.979483800000000 ]- # 17 (S) - [ -3.335731470000000, 0.351151700000000, 0.025727010000000 ] - [ -0.018111030000000, -1.110692820000000, -0.056158010000000 ] - [ -0.150870780000000, -0.042110280000000, -1.979483800000000 ]- # 18 (S) - [ -3.335731470000000, 0.351151700000000, 0.025727010000000 ] - [ -0.018111030000000, -1.110692820000000, -0.056158010000000 ] - [ -0.150870780000000, -0.042110280000000, -1.979483800000000 ]- # 19 (S) - [ -3.335731470000000, -0.351151700000000, -0.025727010000000 ] - [ 0.018111030000000, -1.110692820000000, -0.056158010000000 ] - [ 0.150870780000000, -0.042110280000000, -1.979483800000000 ]- # 20 (S) - [ -1.110692820000000, -0.018111030000000, 0.056158010000000 ] - [ 0.351151700000000, -3.335731470000000, -0.025727010000000 ] - [ 0.042110280000000, 0.150870780000000, -1.979483800000000 ]- # 21 (S) - [ -3.335731470000000, -0.351151700000000, 0.025727010000000 ] - [ 0.018111030000000, -1.110692820000000, 0.056158010000000 ] - [ -0.150870780000000, 0.042110280000000, -1.979483800000000 ]- # 22 (S) - [ -1.110692820000000, -0.018111030000000, -0.056158010000000 ] - [ 0.351151700000000, -3.335731470000000, 0.025727010000000 ] - [ -0.042110280000000, -0.150870780000000, -1.979483800000000 ]- # 23 (S) - [ -3.335731470000000, 0.351151700000000, -0.025727010000000 ] - [ -0.018111030000000, -1.110692820000000, 0.056158010000000 ] - [ 0.150870780000000, 0.042110280000000, -1.979483800000000 ]- # 24 (S) - [ -3.335731470000000, -0.351151700000000, 0.025727010000000 ] - [ 0.018111030000000, -1.110692820000000, 0.056158010000000 ] - [ -0.150870780000000, 0.042110280000000, -1.979483800000000 ]- # 25 (S) - [ -1.110692820000000, 0.018111030000000, 0.056158010000000 ] - [ -0.351151700000000, -3.335731470000000, 0.025727010000000 ] - [ 0.042110280000000, -0.150870780000000, -1.979483800000000 ]- # 26 (S) - [ -1.110692820000000, 0.018111030000000, 0.056158010000000 ] - [ -0.351151700000000, -3.335731470000000, 0.025727010000000 ] - [ 0.042110280000000, -0.150870780000000, -1.979483800000000 ]- # 27 (S) - [ -3.335731470000000, 0.351151700000000, -0.025727010000000 ] - [ -0.018111030000000, -1.110692820000000, 0.056158010000000 ] - [ 0.150870780000000, 0.042110280000000, -1.979483800000000 ]- # 28 (S) - [ -3.335731470000000, -0.351151700000000, -0.025727010000000 ] - [ 0.018111030000000, -1.110692820000000, -0.056158010000000 ] - [ 0.150870780000000, -0.042110280000000, -1.979483800000000 ]dielectric_constant: - [ 7.384152840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.384152840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.317225340000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0898868100000000, 0.0000021500000000, 0.0000475800000000 ] - 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