# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be8d5b19-7eea-4ec8-a14e-91a89e956dd0/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 TbCsS2 / R-3m (166) / materials id 9085](https://mdr.nims.go.jp/datasets/c3bb44d5-089c-4291-a4f3-0750b3376d11) ## 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: - [ 2.026386633333336, 1.169934863333332, 7.934408606666659 ] # a - [ -2.026386626666665, 1.169934863333332, 7.934408606666659 ] # b - [ -0.000000006666665, -2.339869726666667, 7.934408606666659 ] # c points: - symbol: S # 1 coordinates: [ 0.771970200000000, 0.771970190000000, 0.771970200000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.228029810000000, 0.228029810000001, 0.228029810000000 ] mass: 32.065000 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Tb # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.246744620497225, 0.142458072724942, 0.042011112592974 ] # a* - [ -0.246744620497225, 0.142458074130972, 0.042011112592974 ] # b* - [ -0.000000000000000, -0.284916146855914, 0.042011112592974 ] # c*unit_cell: lattice: - [ 4.052773260000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.026386620000000, 3.509804590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.803225820000002 ] # c points: - symbol: S # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.105303530000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.228029810000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.438636860000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.561363140000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.771970190000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.894696470000000 ] mass: 32.065000 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 132.905452 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: - [ 12.158319780000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.079159859999999, 10.529413770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.803225820000002 ] # c points: - symbol: S # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.105303530000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.105303530000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.105303530000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.771970190000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.771970190000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.771970190000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.771970190000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.771970190000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.771970190000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.894696470000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.894696470000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.894696470000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.894696470000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.894696470000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.894696470000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.894696470000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.894696470000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.894696470000000 ] mass: 32.065000 reduced_to: 10 - symbol: Cs # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 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) - [ -2.800409670000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.800409670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.127268280000000 ]- # 2 (S) - [ -2.800409670000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.800409670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.127268280000000 ]- # 3 (Cs) - [ 1.127188050000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.127188050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.233847150000000 ]- # 4 (Tb) - [ 4.473631290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.473631290000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.020689410000000 ]dielectric_constant: - [ 5.700544630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.700544630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.791419520000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0525797200000000, -0.0003630700000000, -0.0004007100000000 ] - [ 0.0055118900000000, -0.0006661600000000, 0.0002322400000000 ] - [ 0.0054667000000000, 0.0006652600000000, -0.0002118900000000 ] - 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