# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/deebf4fd-eac5-4741-b78e-2fa8b00927a8/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 CsNdS2 / R-3m (166) / materials id 9081](https://mdr.nims.go.jp/datasets/2d9e1784-07e4-404c-aeb2-d1fa1a6a2cfd) ## 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: - [ 2.091178243333335, 1.207342323333332, 7.960597956666658 ] # a - [ -2.091178246666664, 1.207342323333332, 7.960597956666658 ] # b - [ 0.000000003333335, -2.414684646666668, 7.960597956666658 ] # c points: - symbol: S # 1 coordinates: [ 0.229550670000000, 0.229550670000001, 0.229550670000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.770449330000000, 0.770449320000000, 0.770449330000000 ] mass: 32.065000 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Nd # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.239099656471417, 0.138044251281624, 0.041872901401104 ] # a* - [ -0.239099656471417, 0.138044250621497, 0.041872901401104 ] # b* - [ -0.000000000000000, -0.276088501903121, 0.041872901401104 ] # c*unit_cell: lattice: - [ 4.182356490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.091178250000000, 3.622026970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.881793869999999 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229550670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.103782660000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.562884010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437115990000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.896217340000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770449330000000 ] 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: Nd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 144.242000 reduced_to: 10supercell: lattice: - [ 12.547069470000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.273534750000000, 10.866080909999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.881793869999999 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229550670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.229550670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.229550670000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.770449330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.770449330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.770449330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.770449330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.770449330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.770449330000000 ] 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: Nd # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 144.242000 reduced_to: 82born_effective_charge:- # 1 (S) - [ -2.871464900000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.871464900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.124278500000000 ]- # 2 (S) - [ -2.871464900000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.871464900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.124278500000000 ]- # 3 (Cs) - [ 1.122011400000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.122011400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.158658840000000 ]- # 4 (Nd) - [ 4.620918390000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.620918390000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.089898160000000 ]dielectric_constant: - [ 5.706481670000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.706481680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.649068080000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0478492500000000, 0.0003401300000000, 0.0003243200000000 ] - [ 0.0049129700000000, 0.0007422400000000, -0.0001055600000000 ] - [ 0.0048938200000000, -0.0007128400000000, 0.0001065900000000 ] - 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