# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/61b2bf7a-8c8c-4fb9-9cfa-8709b67c3589/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 Rb3Ge4Au / Pmmn (59) / materials id 17830](https://mdr.nims.go.jp/datasets/cf008a43-3430-4c36-8016-281c3a765f6f) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.785105810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.462199390000000, 0.000000000000000 ] # b - 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[ 6.785105810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.462199390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.108389230000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.500000000000000, 0.109928380000000, 0.326815000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.500000000000000, 0.890071620000000, 0.326815000000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.298001180000000, 0.000000000000000, 0.057354640000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.701998820000000, 0.000000000000000, 0.057354640000000 ] mass: 72.640000 reduced_to: 4 - symbol: Ge # 5 coordinates: [ 0.798001180000000, 0.500000000000000, 0.942645360000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.201998820000000, 0.500000000000000, 0.942645360000000 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 7 coordinates: [ 0.000000000000000, 0.390071620000000, 0.673185000000000 ] mass: 72.640000 reduced_to: 7 - 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[ 13.570211620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.462199390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.325167690000001 ] # c points: - symbol: Ge # 1 coordinates: [ 0.250000000000000, 0.109928380000000, 0.108938333333333 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.750000000000000, 0.109928380000000, 0.108938333333333 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.250000000000000, 0.109928380000000, 0.442271666666667 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.750000000000000, 0.109928380000000, 0.442271666666667 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 5 coordinates: [ 0.250000000000000, 0.109928380000000, 0.775605000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 6 coordinates: [ 0.750000000000000, 0.109928380000000, 0.775605000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 7 coordinates: [ 0.250000000000000, 0.890071620000000, 0.108938333333333 ] mass: 72.640000 reduced_to: 7 - 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symbol: Rb # 53 coordinates: [ 0.250000000000000, 0.500000000000000, 0.810172136666667 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 54 coordinates: [ 0.750000000000000, 0.500000000000000, 0.810172136666667 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.189827863333333 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.189827863333333 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.523161196666667 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.523161196666667 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.856494530000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.856494530000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 61 coordinates: [ 0.000000000000000, 0.764032500000000, 0.055801806666667 ] mass: 85.467800 reduced_to: 61 - 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symbol: Rb # 71 coordinates: [ 0.000000000000000, 0.235967500000000, 0.722468473333333 ] mass: 85.467800 reduced_to: 67 - symbol: Rb # 72 coordinates: [ 0.500000000000000, 0.235967500000000, 0.722468473333333 ] mass: 85.467800 reduced_to: 67 - symbol: Rb # 73 coordinates: [ 0.250000000000000, 0.735967500000000, 0.277531526666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.750000000000000, 0.735967500000000, 0.277531526666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 75 coordinates: [ 0.250000000000000, 0.735967500000000, 0.610864860000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 76 coordinates: [ 0.750000000000000, 0.735967500000000, 0.610864860000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.250000000000000, 0.735967500000000, 0.944198193333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 78 coordinates: [ 0.750000000000000, 0.735967500000000, 0.944198193333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 79 coordinates: [ 0.250000000000000, 0.264032500000000, 0.277531526666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 80 coordinates: [ 0.750000000000000, 0.264032500000000, 0.277531526666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 81 coordinates: [ 0.250000000000000, 0.264032500000000, 0.610864860000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 82 coordinates: [ 0.750000000000000, 0.264032500000000, 0.610864860000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 83 coordinates: [ 0.250000000000000, 0.264032500000000, 0.944198193333333 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 84 coordinates: [ 0.750000000000000, 0.264032500000000, 0.944198193333333 ] mass: 85.467800 reduced_to: 79 - symbol: Au # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.230328243333333 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.230328243333333 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.250000000000000, 0.000000000000000, 0.563661576666667 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.750000000000000, 0.000000000000000, 0.563661576666667 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.896994910000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.896994910000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.103005090000000 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.103005090000000 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 93 coordinates: [ 0.000000000000000, 0.500000000000000, 0.436338423333333 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 94 coordinates: [ 0.500000000000000, 0.500000000000000, 0.436338423333333 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.769671756666667 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.769671756666667 ] mass: 196.966569 reduced_to: 91born_effective_charge:- # 1 (Ge) - [ -0.661602050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.954083360000000, 0.096008790000000 ] - [ 0.000000000000000, -0.468114150000000, -1.302259370000000 ]- # 2 (Ge) - [ -0.661602050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.954083360000000, -0.096008790000000 ] - [ 0.000000000000000, 0.468114150000000, -1.302259370000000 ]- # 3 (Ge) - [ -0.721064500000000, 0.000000000000000, 0.115713200000000 ] - [ 0.000000000000000, -0.594823630000000, 0.000000000000000 ] - [ -0.419052030000000, 0.000000000000000, -1.588888060000000 ]- # 4 (Ge) - [ -0.721064500000000, 0.000000000000000, -0.115713200000000 ] - [ 0.000000000000000, -0.594823630000000, 0.000000000000000 ] - [ 0.419052030000000, 0.000000000000000, -1.588888060000000 ]- # 5 (Ge) - [ -0.721064500000000, 0.000000000000000, -0.115713200000000 ] - [ 0.000000000000000, -0.594823630000000, 0.000000000000000 ] - [ 0.419052030000000, 0.000000000000000, -1.588888060000000 ]- # 6 (Ge) - [ -0.721064500000000, 0.000000000000000, 0.115713200000000 ] - [ 0.000000000000000, -0.594823630000000, 0.000000000000000 ] - [ -0.419052030000000, 0.000000000000000, -1.588888060000000 ]- # 7 (Ge) - [ -0.661602050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.954083360000000, 0.096008790000000 ] - [ 0.000000000000000, -0.468114150000000, -1.302259370000000 ]- # 8 (Ge) - [ -0.661602050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.954083360000000, -0.096008790000000 ] - [ 0.000000000000000, 0.468114150000000, -1.302259370000000 ]- # 9 (Rb) - [ 1.760283360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.929128060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.599974480000000 ]- # 10 (Rb) - [ 1.760283360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.929128060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.599974480000000 ]- # 11 (Rb) - [ 0.878175980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.475365910000000, 0.073380360000000 ] - [ 0.000000000000000, 0.230273690000000, 0.905204090000000 ]- # 12 (Rb) - [ 0.878175980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.475365910000000, -0.073380360000000 ] - [ 0.000000000000000, -0.230273690000000, 0.905204090000000 ]- # 13 (Rb) - [ 0.878175980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.475365910000000, 0.073380360000000 ] - [ 0.000000000000000, 0.230273690000000, 0.905204090000000 ]- # 14 (Rb) - [ 0.878175980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.475365910000000, -0.073380360000000 ] - [ 0.000000000000000, -0.230273690000000, 0.905204090000000 ]- # 15 (Au) - [ -0.751302230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.782045900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.371912190000000 ]- # 16 (Au) - [ -0.751302230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.782045900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.371912190000000 ]dielectric_constant: - [ 6.423110560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.087381540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 23.575835460000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0360184100000000, -0.0380770900000000, -0.0273012400000000 ] - [ 0.0005245800000000, -0.0382609200000000, -0.0276672700000000 ] - [ 0.0006762600000000, -0.0382610900000000, -0.0276571400000000 ] - [ 0.0000172400000000, -0.0382604000000000, -0.0276628000000000 ] - [ 0.0006770000000000, -0.0382621700000000, -0.0276637800000000 ] - [ 0.0000181100000000, -0.0382600700000000, -0.0276644000000000 ] - [ 0.0005016000000000, 0.0383156600000000, -0.0276554400000000 ] - [ -0.0000333800000000, 0.0382603100000000, -0.0276663300000000 ] - [ 0.0001063500000000, 0.0382591600000000, -0.0276709900000000 ] - [ 0.0000211300000000, 0.0382610300000000, -0.0276680600000000 ] - 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