# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6ddf9d7-1ef4-4daa-bd76-44023c429274/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 TbRbS2 / R-3m (166) / materials id 9365](https://mdr.nims.go.jp/datasets/93ac3597-ebca-4e79-81c0-55e6f4de15a5) ## 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: "R-3m" number: 166 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.020167693333335, 1.166344359999999, 7.588420046666658 ] # a - [ -2.020167696666665, 1.166344359999999, 7.588420046666658 ] # b - [ 0.000000003333335, -2.332688720000001, 7.588420046666658 ] # c points: - symbol: S # 1 coordinates: [ 0.231035800000000, 0.231035800000001, 0.231035800000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.768964200000000, 0.768964190000000, 0.768964200000000 ] mass: 32.065000 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Tb # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.247504205337765, 0.142896620239304, 0.043926579088061 ] # a* - [ -0.247504205337765, 0.142896619531953, 0.043926579088061 ] # b* - [ -0.000000000000000, -0.285793239771257, 0.043926579088061 ] # c*unit_cell: lattice: - [ 4.040335390000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.020167700000000, 3.499033080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.765260139999999 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.231035800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.102297530000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.564369140000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.435630860000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.897702470000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.768964200000000 ] mass: 32.065000 reduced_to: 2 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 7 - symbol: Tb # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 158.925350 reduced_to: 10supercell: lattice: - [ 12.121006170000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.060503100000000, 10.497099239999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.765260139999999 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.231035800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.231035800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.231035800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.231035800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.231035800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.231035800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.231035800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.231035800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.231035800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.102297530000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.102297530000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.102297530000000 ] mass: 32.065000 reduced_to: 10 - 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symbol: S # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.768964200000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.768964200000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.768964200000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.768964200000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.768964200000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.768964200000000 ] mass: 32.065000 reduced_to: 10 - symbol: Rb # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Tb # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 158.925350 reduced_to: 82born_effective_charge:- # 1 (S) - [ -2.767585470000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.767585470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.898139330000000 ]- # 2 (S) - [ -2.767585470000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.767585470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.898139330000000 ]- # 3 (Rb) - [ 1.052721420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.052721420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.908677810000000 ]- # 4 (Tb) - [ 4.482449510000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.482449510000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.887600850000000 ]dielectric_constant: - [ 5.622470500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.622470500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.324856130000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0544839200000000, 0.0003606300000000, 0.0003529400000000 ] - [ 0.0057281400000000, 0.0006977600000000, -0.0004218000000000 ] - [ 0.0056876400000000, -0.0006898800000000, 0.0003642100000000 ] - 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