# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7a667c9e-4855-4c78-94e1-d231ac03de54/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 Mg5(HO3)2 / P-3m1 (164) / materials id 30241](https://mdr.nims.go.jp/datasets/de4f264c-dd04-4f87-935c-f70a9855f1bb) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.016979189999999, 0.000000000000000, 0.000000000000000 ] # a - [ -1.508489600000000, 2.612780610000000, 0.000000000000000 ] # b - 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symbol: Mg # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333978870000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833301980000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166698020000000 ] mass: 24.305000 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reciprocal_lattice: # without 2pi - [ 0.331457374089478, 0.191367005612188, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.382734009955777, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.068757828860936 ] # c*unit_cell: lattice: - [ 3.016979190000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.508489600000000, 2.612780610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.543798380000000 ] # c points: - symbol: H # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.525625880000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.474374120000000 ] mass: 1.007940 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083355440000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916644560000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250204760000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.407468900000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.592531100000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749795240000000 ] mass: 15.999400 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666021130000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333978870000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833301980000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166698020000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13supercell: lattice: - [ 9.050937569999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.525468800000001, 7.838341830000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.543798380000000 ] # c points: - symbol: H # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.525625880000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.525625880000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.525625880000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.525625880000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.525625880000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.525625880000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.525625880000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.525625880000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.525625880000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.474374120000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.474374120000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.474374120000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.474374120000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.474374120000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.474374120000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.474374120000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.474374120000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.474374120000000 ] mass: 1.007940 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.083355440000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.083355440000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.083355440000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.083355440000000 ] mass: 15.999400 reduced_to: 19 - 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symbol: O # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250204760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250204760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250204760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250204760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250204760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.407468900000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.407468900000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.407468900000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.407468900000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.407468900000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.407468900000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.407468900000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.407468900000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.407468900000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.592531100000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.592531100000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.592531100000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.592531100000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.592531100000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.592531100000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.592531100000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.592531100000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.592531100000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749795240000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.749795240000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.749795240000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.749795240000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.749795240000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.749795240000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.749795240000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.749795240000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.749795240000000 ] mass: 15.999400 reduced_to: 64 - symbol: Mg # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.666021130000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.666021130000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.666021130000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.666021130000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.666021130000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.666021130000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.666021130000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.666021130000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.666021130000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.333978870000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.333978870000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.333978870000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.333978870000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.333978870000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.333978870000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.333978870000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.333978870000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.333978870000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.833301980000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.833301980000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.833301980000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.833301980000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.833301980000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.833301980000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.833301980000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.833301980000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.833301980000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.166698020000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.166698020000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.166698020000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.166698020000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.166698020000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.166698020000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.166698020000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.166698020000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.166698020000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 109born_effective_charge:- # 1 (H) - [ 0.451589410000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.451589420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.376371220000000 ]- # 2 (H) - [ 0.451589410000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.451589420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.376371220000000 ]- # 3 (O) - [ -1.991251150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.991251150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.877034670000000 ]- # 4 (O) - [ -1.991251150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.991251150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.877034670000000 ]- # 5 (O) - [ -1.992669950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.992669950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.861703100000000 ]- # 6 (O) - [ -1.449765570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.449765570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.519458290000000 ]- # 7 (O) - [ -1.449765570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.449765570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.519458290000000 ]- # 8 (O) - [ -1.992669950000000, 0.000000000000000, 0.000000000000000 ] - 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