# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b7c9d47-1293-403f-bca1-49d5f35eec37/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 Bi4RuI2 / I4/m (87) / materials id 541771](https://mdr.nims.go.jp/datasets/f18c35de-b1b8-4fed-80d2-6ae8821eb431) ## 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: "I4/m" number: 87 Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -5.961054485000000, 5.961054485000000, 3.359227560000000 ] # a - [ 5.961054485000000, -5.961054485000000, 3.359227560000000 ] # b - [ 5.961054485000000, 5.961054485000000, -3.359227560000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.934992910000000, 0.166984730000000, 0.101977640000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.166984730000000, 0.065007090000000, 0.231991820000000 ] mass: 208.980400 - symbol: Bi # 3 coordinates: [ 0.833015270000000, 0.934992910000000, 0.768008180000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.065007090000000, 0.833015270000000, 0.898022360000000 ] mass: 208.980400 - symbol: Bi # 5 coordinates: [ 0.320421070000000, 0.585876530000000, 0.906297600000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.585876530000000, 0.679578930000000, 0.265455460000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.414123470000000, 0.320421070000000, 0.734544540000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.679578930000000, 0.414123470000000, 0.093702400000000 ] mass: 208.980400 - symbol: Ru # 9 coordinates: [ 0.289498330000000, 0.289498330000000, 0.000000000000000 ] mass: 101.070000 - symbol: Ru # 10 coordinates: [ 0.710501670000000, 0.710501670000000, 0.000000000000000 ] mass: 101.070000 - symbol: I # 11 coordinates: [ 0.380354470000000, 0.848276620000000, 0.228631090000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.848276620000000, 0.619645530000000, 0.467922150000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.151723380000000, 0.380354470000000, 0.532077850000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.619645530000000, 0.151723380000000, 0.771368910000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.083877777205051, 0.148843741922622 ] # a* - [ 0.083877777205051, 0.000000000000000, 0.148843741922622 ] # b* - [ 0.083877777205051, 0.083877777205051, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.922108970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -0.000000000000000, 11.922108970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.718455120000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.666984730000000, 0.434992910000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.065007090000000, 0.166984730000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.934992910000000, 0.833015270000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.333015270000000, 0.565007090000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.085876530000000, 0.820421070000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.679578930000000, 0.585876530000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.320421070000000, 0.414123470000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.914123470000000, 0.179578930000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.166984730000000, 0.934992910000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 10 coordinates: [ 0.565007090000000, 0.666984730000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 11 coordinates: [ 0.434992910000000, 0.333015270000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 12 coordinates: [ 0.833015270000000, 0.065007090000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 13 coordinates: [ 0.585876530000000, 0.320421070000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 14 coordinates: [ 0.179578930000000, 0.085876530000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 15 coordinates: [ 0.820421070000000, 0.914123470000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 16 coordinates: [ 0.414123470000000, 0.679578930000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 8 - symbol: Ru # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.789498330000000 ] mass: 101.070000 reduced_to: 17 - symbol: Ru # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.210501670000000 ] mass: 101.070000 reduced_to: 18 - symbol: Ru # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289498330000000 ] mass: 101.070000 reduced_to: 17 - symbol: Ru # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710501670000000 ] mass: 101.070000 reduced_to: 18 - symbol: I # 21 coordinates: [ 0.848276620000000, 0.380354470000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.119645530000000, 0.348276620000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.880354470000000, 0.651723380000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.151723380000000, 0.619645530000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.348276620000000, 0.880354470000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 26 coordinates: [ 0.619645530000000, 0.848276620000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 27 coordinates: [ 0.380354470000000, 0.151723380000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 28 coordinates: [ 0.651723380000000, 0.119645530000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 11.922108970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.922108970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.436910240000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.666984730000000, 0.434992910000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.666984730000000, 0.434992910000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.065007090000000, 0.166984730000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.065007090000000, 0.166984730000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 5 coordinates: [ 0.934992910000000, 0.833015270000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.934992910000000, 0.833015270000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 7 coordinates: [ 0.333015270000000, 0.565007090000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.333015270000000, 0.565007090000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 9 coordinates: [ 0.085876530000000, 0.820421070000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.085876530000000, 0.820421070000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 11 coordinates: [ 0.679578930000000, 0.585876530000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.679578930000000, 0.585876530000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 13 coordinates: [ 0.320421070000000, 0.414123470000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.320421070000000, 0.414123470000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.914123470000000, 0.179578930000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.914123470000000, 0.179578930000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 17 coordinates: [ 0.166984730000000, 0.934992910000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 18 coordinates: [ 0.166984730000000, 0.934992910000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 19 coordinates: [ 0.565007090000000, 0.666984730000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 20 coordinates: [ 0.565007090000000, 0.666984730000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 21 coordinates: [ 0.434992910000000, 0.333015270000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 22 coordinates: [ 0.434992910000000, 0.333015270000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 23 coordinates: [ 0.833015270000000, 0.065007090000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 24 coordinates: [ 0.833015270000000, 0.065007090000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 25 coordinates: [ 0.585876530000000, 0.320421070000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 26 coordinates: [ 0.585876530000000, 0.320421070000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 27 coordinates: [ 0.179578930000000, 0.085876530000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 28 coordinates: [ 0.179578930000000, 0.085876530000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 29 coordinates: [ 0.820421070000000, 0.914123470000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 30 coordinates: [ 0.820421070000000, 0.914123470000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 31 coordinates: [ 0.414123470000000, 0.679578930000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 32 coordinates: [ 0.414123470000000, 0.679578930000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 15 - symbol: Ru # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.394749165000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.894749165000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.105250835000000 ] mass: 101.070000 reduced_to: 35 - symbol: Ru # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.605250835000000 ] mass: 101.070000 reduced_to: 35 - symbol: Ru # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.144749165000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.644749165000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.355250835000000 ] mass: 101.070000 reduced_to: 35 - symbol: Ru # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855250835000000 ] mass: 101.070000 reduced_to: 35 - symbol: I # 41 coordinates: [ 0.848276620000000, 0.380354470000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.848276620000000, 0.380354470000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.119645530000000, 0.348276620000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.119645530000000, 0.348276620000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 45 coordinates: [ 0.880354470000000, 0.651723380000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.880354470000000, 0.651723380000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.151723380000000, 0.619645530000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.151723380000000, 0.619645530000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 49 coordinates: [ 0.348276620000000, 0.880354470000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 50 coordinates: [ 0.348276620000000, 0.880354470000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 51 coordinates: [ 0.619645530000000, 0.848276620000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 52 coordinates: [ 0.619645530000000, 0.848276620000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 53 coordinates: [ 0.380354470000000, 0.151723380000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 54 coordinates: [ 0.380354470000000, 0.151723380000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 55 coordinates: [ 0.651723380000000, 0.119645530000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 56 coordinates: [ 0.651723380000000, 0.119645530000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 47born_effective_charge:- # 1 (Bi) - [ 0.872997750000000, -0.567598000000000, -0.000000000000000 ] - [ -0.526012080000000, 0.186566330000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.049927740000000 ]- # 2 (Bi) - [ 0.186566330000000, 0.526012080000000, 0.000000000000000 ] - [ 0.567598000000000, 0.872997750000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.049927740000000 ]- # 3 (Bi) - [ 0.186566330000000, 0.526012080000000, 0.000000000000000 ] - [ 0.567598000000000, 0.872997750000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.049927740000000 ]- # 4 (Bi) - [ 0.872997750000000, -0.567598000000000, -0.000000000000000 ] - [ -0.526012080000000, 0.186566330000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.049927740000000 ]- # 5 (Bi) - [ 3.637032380000000, 1.472508400000000, 0.000000000000000 ] - [ -0.489733670000000, 2.126577110000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.230527920000000 ]- # 6 (Bi) - [ 2.126577110000000, 0.489733670000000, 0.000000000000000 ] - [ -1.472508400000000, 3.637032380000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.230527920000000 ]- # 7 (Bi) - [ 2.126577110000000, 0.489733670000000, 0.000000000000000 ] - [ -1.472508400000000, 3.637032380000000, 0.000000000000000 ] - 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