# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8a5994c-0e15-440a-a3b3-a8ff8920b4cb/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 CsErS2 / R-3m (166) / materials id 561751](https://mdr.nims.go.jp/datasets/310fd315-9503-47d4-8de3-1fd36af67139) ## 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: - [ 1.998981493333335, 1.154112503333332, 7.920457789999992 ] # a - [ -1.998981496666665, 1.154112503333332, 7.920457789999992 ] # b - [ 0.000000003333335, -2.308225006666668, 7.920457789999992 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Er # 2 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 167.259000 - symbol: S # 3 coordinates: [ 0.772642160000000, 0.772642150000000, 0.772642160000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.227357850000000, 0.227357850000001, 0.227357850000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.250127377992561, 0.144411109490778, 0.042085109493820 ] # a* - [ -0.250127377992561, 0.144411108768354, 0.042085109493821 ] # b* - [ 0.000000000000000, -0.288822218259132, 0.042085109493820 ] # c*unit_cell: lattice: - [ 3.997962990000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.998981500000000, 3.462337510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.761373370000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Er # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 167.259000 reduced_to: 4 - symbol: Er # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 4 - symbol: Er # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 167.259000 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.105975490000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.227357850000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.439308820000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.560691180000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.772642150000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.894024510000000 ] mass: 32.065000 reduced_to: 8supercell: lattice: - [ 11.993888970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.996944500000000, 10.387012530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.761373370000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Er # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 167.259000 reduced_to: 28 - symbol: Er # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 167.259000 reduced_to: 28 - symbol: Er # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 167.259000 reduced_to: 28 - 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symbol: S # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.772642150000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.772642150000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.772642150000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.772642150000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.772642150000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.772642150000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.894024510000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.894024510000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.894024510000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.894024510000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.894024510000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.894024510000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.894024510000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.894024510000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.894024510000000 ] mass: 32.065000 reduced_to: 64born_effective_charge:- # 1 (Cs) - [ 1.131025680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.131025680000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.259557900000000 ]- # 2 (Er) - [ 4.380723530000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.380723530000000, 0.000000000000001 ] - [ 0.000000000000000, -0.000000000000000, 1.995756480000000 ]- # 3 (S) - [ -2.755874610000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.755874610000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.127657190000000 ]- # 4 (S) - [ -2.755874610000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.755874610000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.127657190000000 ]dielectric_constant: - [ 5.662448610000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.662448610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.849689880000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0195341700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035804900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035187700000000, 0.0000000000000000, 0.0000000000000000 ] - 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