# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fb483c8c-1951-4236-b944-34983f864fee/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 CsLaS2 / R-3m (166) / materials id 561586](https://mdr.nims.go.jp/datasets/0581cb87-e064-461e-976e-869bacb409b8) ## 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: - [ 2.142599500000002, 1.237030399999999, 7.927593093333325 ] # a - [ -2.142599499999998, 1.237030399999999, 7.927593093333325 ] # b - [ 0.000000000000002, -2.474060800000001, 7.927593093333325 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: La # 2 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 138.905470 - symbol: S # 3 coordinates: [ 0.229430940000000, 0.229430940000001, 0.229430940000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.770569060000000, 0.770569050000000, 0.770569060000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.233361391151263, 0.134731261791680, 0.042047230402586 ] # a* - [ -0.233361391151263, 0.134731261791680, 0.042047230402586 ] # b* - [ -0.000000000000000, -0.269462523583360, 0.042047230402586 ] # c*unit_cell: lattice: - [ 4.285199000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.142599500000000, 3.711091200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.782779280000000 ] # 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: La # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 138.905470 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229430940000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.103902390000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.562764270000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437235730000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.896097610000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770569060000000 ] mass: 32.065000 reduced_to: 8supercell: lattice: - [ 12.855597000000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.427798500000001, 11.133273599999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.782779280000000 ] # 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: La # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 138.905470 reduced_to: 28 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229430940000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.229430940000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.229430940000000 ] mass: 32.065000 reduced_to: 55 - 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symbol: S # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.896097610000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.896097610000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.896097610000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.896097610000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.896097610000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.896097610000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770569060000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.770569060000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.770569060000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.770569060000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.770569060000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.770569060000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.770569060000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.770569060000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.770569060000000 ] mass: 32.065000 reduced_to: 64born_effective_charge:- # 1 (Cs) - [ 1.119871450000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.119871450000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.034469420000000 ]- # 2 (La) - [ 4.520838210000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.520838210000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.130607740000000 ]- # 3 (S) - [ -2.820354830000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.820354830000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.082538580000000 ]- # 4 (S) - [ -2.820354830000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.820354830000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.082538580000000 ]dielectric_constant: - [ 5.332744520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.332744520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.405495580000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0145623100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0045810700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001967600000000, 0.0000000000000000, 0.0000000000000000 ] - 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