# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1daf9715-8ecd-4204-95df-cd117db32c8a/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 LiHF2 / R-3m (166) / materials id 24199](https://mdr.nims.go.jp/datasets/a951b558-8219-41a5-a22d-a981e95439d4) ## 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: - [ 1.484372096666668, 0.857002629999999, 4.380694519999995 ] # a - [ -1.484372093333332, 0.857002629999999, 4.380694519999995 ] # b - [ -0.000000003333332, -1.714005260000001, 4.380694519999995 ] # c points: - symbol: H # 1 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 1.007940 - symbol: Li # 2 coordinates: [ 1.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 6.941000 - symbol: F # 3 coordinates: [ 0.413090870000000, 0.413090870000001, 0.413090870000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.586909130000000, 0.586909130000002, 0.586909130000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.336842764482177, 0.194476259781446, 0.076091435230534 ] # a* - [ -0.336842764482177, 0.194476261091604, 0.076091435230534 ] # b* - [ -0.000000000000000, -0.388952520873050, 0.076091435230534 ] # c*unit_cell: lattice: - [ 2.968744190000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.484372090000000, 2.571007890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.142083560000000 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 1.007940 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.413090870000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.586909130000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.746424200000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.920242460000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.079757540000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.253575800000000 ] mass: 18.998403 reduced_to: 8supercell: lattice: - [ 8.906232570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.453116270000000, 7.713023670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.142083560000000 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: H # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 1.007940 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: F # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.413090870000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.413090870000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.413090870000000 ] mass: 18.998403 reduced_to: 55 - 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symbol: F # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.586909130000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.586909130000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.586909130000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.586909130000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.586909130000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.586909130000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.746424200000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.746424200000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.746424200000000 ] mass: 18.998403 reduced_to: 55 - 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symbol: F # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.079757540000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.079757540000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.079757540000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.079757540000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.079757540000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.079757540000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.253575800000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.253575800000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.253575800000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.253575800000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.253575800000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.253575800000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.253575800000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.253575800000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.253575800000000 ] mass: 18.998403 reduced_to: 64born_effective_charge:- # 1 (H) - [ 0.383750180000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.383750180000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.988295560000000 ]- # 2 (Li) - [ 1.069343380000000, -0.000000000000000, -0.000000000000000 ] - 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