# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/55d5b0d6-bcc0-4d85-9a85-9782c9e7fce7/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 CrAgS2 / R3m (160) / materials id 4182](https://mdr.nims.go.jp/datasets/441c5d88-e517-4e78-b138-9519256d2e3a) ## 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: "R3m" number: 160 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: - [ 1.527263130000001, 0.881765779999999, 7.550977796666659 ] # a - [ -1.527263129999998, 0.881765779999999, 7.550977796666659 ] # b - [ 0.000000000000002, -1.763531560000001, 7.550977796666659 ] # c points: - symbol: S # 1 coordinates: [ 0.731387120000000, 0.731387110000000, 0.731387120000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.269818630000000, 0.269818630000001, 0.269818630000000 ] mass: 32.065000 - symbol: Cr # 3 coordinates: [ 0.998908900000000, 0.998908900000003, 0.998908900000000 ] mass: 51.996100 - symbol: Ag # 4 coordinates: [ 0.161285340000000, 0.161285340000000, 0.161285340000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.327383009632400, 0.189014668574082, 0.044144393257318 ] # a* - [ -0.327383009632400, 0.189014668574082, 0.044144393257319 ] # b* - [ -0.000000000000000, -0.378029337148163, 0.044144393257318 ] # c*unit_cell: lattice: - [ 3.054526260000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.527263130000000, 2.645297340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.652933390000001 ] # c points: - symbol: S # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.064720450000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.269818630000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.398053780000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.603151960000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.731387110000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.936485300000000 ] mass: 32.065000 reduced_to: 2 - symbol: Cr # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.998908900000000 ] mass: 51.996100 reduced_to: 7 - symbol: Cr # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.332242240000000 ] mass: 51.996100 reduced_to: 7 - symbol: Cr # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.665575570000000 ] mass: 51.996100 reduced_to: 7 - symbol: Ag # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.161285340000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.494618680000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.827952010000000 ] mass: 107.868200 reduced_to: 10supercell: lattice: - [ 9.163578780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.581789390000000, 7.935892020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.652933390000001 ] # c points: - symbol: S # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.064720450000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.064720450000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.064720450000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: Cr # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.332242240000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.332242240000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.332242240000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.332242240000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.332242240000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.332242240000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.665575570000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.665575570000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.665575570000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.665575570000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.665575570000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.665575570000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.665575570000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.665575570000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.665575570000000 ] mass: 51.996100 reduced_to: 55 - symbol: Ag # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.161285340000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.161285340000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.161285340000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.161285340000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.161285340000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.161285340000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.161285340000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.161285340000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.161285340000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.494618680000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.494618680000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.494618680000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.494618680000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.494618680000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.494618680000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.494618680000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.494618680000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.494618680000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.827952010000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.827952010000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.827952010000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.827952010000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.827952010000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.827952010000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.827952010000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.827952010000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.827952010000000 ] mass: 107.868200 reduced_to: 82born_effective_charge:- # 1 (S) - [ 2.510024400000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.510024400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.878935140000000 ]- # 2 (S) - [ 4.743553190000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.743553180000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.228867360000000 ]- # 3 (Cr) - [ -7.889571540000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -7.889571540000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.965520400000000 ]- # 4 (Ag) - [ 0.635993960000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.635993960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.857717900000000 ]dielectric_constant: - [ 82.673396699999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 82.673396699999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 48.125721810000002 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0930861700000000, 0.0005816000000000, -0.0044534600000000 ] - [ 0.0145196500000000, -0.0003867700000000, -0.0080801600000000 ] - [ 0.0142712900000000, 0.0003901200000000, -0.0023540100000000 ] - 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