# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/db6fb9ad-a1b9-4d15-af24-199332b9ab17/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 CsGeCl3 / R3m (160) / materials id 22988](https://mdr.nims.go.jp/datasets/c9303377-6aab-4dbb-a1f4-b62902fb8b76) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.739160200000003, 2.158805146666665, 3.065263723333330 ] # a - [ -3.739160199999996, 2.158805146666665, 3.065263723333330 ] # b - [ 0.000000000000004, -4.317610293333336, 3.065263723333330 ] # c points: - symbol: Cl # 1 coordinates: [ 0.494120280000000, 0.964456200000002, 0.494120280000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.494120280000000, 0.494120270000002, 0.964456210000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.964456210000000, 0.494120270000002, 0.494120280000000 ] mass: 35.453000 - symbol: Ge # 4 coordinates: [ 0.507831600000000, 0.507831600000002, 0.507831600000000 ] mass: 72.640000 - symbol: Cs # 5 coordinates: [ 0.995471620000000, 0.995471620000003, 0.995471620000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.133719865760231, 0.077203200540823, 0.108745401185530 ] # a* - [ -0.133719865760231, 0.077203200540823, 0.108745401185530 ] # b* - [ -0.000000000000000, -0.154406401081645, 0.108745401185530 ] # c*unit_cell: lattice: - [ 7.478320400000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.739160200000000, 6.476415440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.195791170000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.843221360000000, 0.156778640000000, 0.650898920000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.843221360000000, 0.686442710000000, 0.650898920000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.313557290000000, 0.156778640000000, 0.650898920000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.509888020000000, 0.490111980000000, 0.984232250000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.509888020000000, 0.019776050000000, 0.984232250000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 6 coordinates: [ 0.980223950000000, 0.490111980000000, 0.984232250000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 7 coordinates: [ 0.176554690000000, 0.823445310000000, 0.317565590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.176554690000000, 0.353109380000000, 0.317565590000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.646890620000000, 0.823445310000000, 0.317565590000000 ] mass: 35.453000 reduced_to: 3 - symbol: Ge # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.507831600000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.841164940000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.174498270000000 ] mass: 72.640000 reduced_to: 10 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.995471620000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.328804950000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.662138280000000 ] mass: 132.905452 reduced_to: 13supercell: lattice: - [ 14.956640800000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.478320400000000, 12.952830880000000, 0.000000000000000 ] # b - 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symbol: Ge # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.087249135000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.087249135000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.087249135000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.587249135000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.587249135000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.587249135000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.587249135000000 ] mass: 72.640000 reduced_to: 73 - symbol: Cs # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.497735810000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.497735810000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.497735810000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.497735810000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.997735810000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.997735810000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.997735810000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.997735810000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.164402475000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.164402475000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.164402475000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.164402475000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.664402475000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.664402475000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.664402475000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.664402475000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.331069140000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.331069140000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.331069140000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.331069140000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 117 coordinates: [ 0.166666665000000, 0.333333335000000, 0.831069140000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 118 coordinates: [ 0.666666665000000, 0.333333335000000, 0.831069140000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 119 coordinates: [ 0.166666665000000, 0.833333335000000, 0.831069140000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 120 coordinates: [ 0.666666665000000, 0.833333335000000, 0.831069140000000 ] mass: 132.905452 reduced_to: 97born_effective_charge:- # 1 (Cl) - [ -2.257373880000000, 1.011677980000000, 1.450060670000000 ] - [ 1.011677980000000, -1.089188770000000, -0.837192920000000 ] - [ 1.261280510000000, -0.728200640000000, -1.602947300000000 ]- # 2 (Cl) - [ -0.505096216370675, 0.000000001422353, 0.000000001136265 ] - [ 0.000000000160368, -2.841466433629328, 1.674385838031932 ] - [ -0.000000001314578, 1.456401282276911, -1.602947299999997 ]- # 3 (Cl) - [ -2.257373878629329, -1.011677979529372, -1.450060671136265 ] - [ -1.011677982053349, -1.089188771370674, -0.837192918031932 ] - [ -1.261280508685422, -0.728200642276911, -1.602947299999997 ]- # 4 (Ge) - [ 3.654271630000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.654271630000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.445178990000000 ]- # 5 (Cs) - [ 1.365572330000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.365572330000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.363662920000000 ]dielectric_constant: - [ 5.629169440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.629169440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.319759560000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0379015400000000, 0.0157568500000000, 0.0167199800000000 ] - [ -0.0041115800000000, 0.0027482300000000, -0.0003788400000000 ] - [ -0.0046714800000000, 0.0024237900000000, -0.0003002200000000 ] - [ -0.0048655800000000, 0.0030616800000000, -0.0001998600000000 ] - 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