# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f8ad5ff8-dd78-4d0e-9124-eaa41528efe6/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 LiYS2 / R-3m (166) / materials id 15788](https://mdr.nims.go.jp/datasets/9f505780-288d-4368-b20d-2067843e96d7) ## 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: - [ 1.931474800000002, 1.115137493333332, 6.067481359999993 ] # a - [ -1.931474799999998, 1.115137493333332, 6.067481359999993 ] # b - [ 0.000000000000002, -2.230274986666668, 6.067481359999993 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.499999990000003, 0.500000000000000 ] mass: 6.941000 - symbol: S # 2 coordinates: [ 0.249052630000000, 0.249052640000003, 0.249052630000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.750947370000000, 0.750947370000002, 0.750947370000000 ] mass: 32.065000 - symbol: Y # 4 coordinates: [ 1.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.258869543625420, 0.149458401016068, 0.054937677358325 ] # a* - [ -0.258869543625420, 0.149458401016068, 0.054937677358326 ] # b* - [ -0.000000000000000, -0.298916802032137, 0.054937677358325 ] # c*unit_cell: lattice: - [ 3.862949600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.931474800000000, 3.345412480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.202444079999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.915719300000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750947370000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249052630000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.084280700000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.582385970000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.417614030000000 ] mass: 32.065000 reduced_to: 5 - symbol: Y # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 10supercell: lattice: - [ 11.588848799999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.794424400000000, 10.036237439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.202444079999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.915719300000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.915719300000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.915719300000000 ] mass: 32.065000 reduced_to: 28 - 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symbol: Y # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 88.905850 reduced_to: 82born_effective_charge:- # 1 (Li) - [ 1.231857440000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.231857440000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.640899200000000 ]- # 2 (S) - [ -2.754759250000000, 0.000000000000000, -0.000000000000000 ] - 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