# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/555b120e-466d-45f3-b2c5-deebf207a17e/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 Mg2H2O3 / P-3m1 (164) / materials id 30244](https://mdr.nims.go.jp/datasets/84dff99c-783b-468e-9bc3-1e0d6993ea41) ## 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, 2 ]primitive_cell: lattice: - [ 3.064181179999999, 0.000000000000000, 0.000000000000000 ] # a - [ -1.532090600000000, 2.653658750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.249965350000000 ] # c points: - symbol: H # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.552523770000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.447476230000000 ] mass: 1.007940 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.686819430000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.313180570000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Mg # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.167659020000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.832340980000000 ] mass: 24.305000 reciprocal_lattice: # without 2pi - [ 0.326351459413376, 0.188419103723685, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.376838204987736, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.137931693701129 ] # c*unit_cell: lattice: - [ 3.064181180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.532090600000000, 2.653658750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.249965350000000 ] # c points: - symbol: H # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.552523770000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.447476230000000 ] mass: 1.007940 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.686819430000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.313180570000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.167659020000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.832340980000000 ] mass: 24.305000 reduced_to: 7supercell: lattice: - [ 9.192543539999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.596271800000000, 7.960976250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.499930700000000 ] # c points: - symbol: H # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.276261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.276261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.276261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.276261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.276261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.276261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.276261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.276261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.276261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.776261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.776261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.776261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.776261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.776261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.776261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.776261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.776261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.776261885000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.223738115000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.223738115000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.223738115000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.223738115000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.223738115000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.223738115000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.223738115000000 ] mass: 1.007940 reduced_to: 19 - 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symbol: H # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.723738115000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.723738115000000 ] mass: 1.007940 reduced_to: 19 - symbol: O # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.343409715000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.343409715000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.343409715000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.343409715000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.343409715000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.343409715000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.343409715000000 ] mass: 15.999400 reduced_to: 37 - 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symbol: O # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.843409715000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.843409715000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.156590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.156590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.156590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.156590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.156590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.156590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.156590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.156590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.156590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.656590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.656590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.656590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.656590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.656590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.656590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.656590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.656590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.656590285000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: Mg # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.083829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.083829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.083829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.083829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.083829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.083829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.083829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.083829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.083829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.583829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.583829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.583829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.583829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.583829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.583829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.583829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.583829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.583829510000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 109 coordinates: [ 0.222222223333333, 0.111111110000000, 0.416170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 110 coordinates: [ 0.555555556666667, 0.111111110000000, 0.416170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 111 coordinates: [ 0.888888890000000, 0.111111110000000, 0.416170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 112 coordinates: [ 0.222222223333333, 0.444444443333333, 0.416170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 113 coordinates: [ 0.555555556666667, 0.444444443333333, 0.416170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 114 coordinates: [ 0.888888890000000, 0.444444443333333, 0.416170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 115 coordinates: [ 0.222222223333333, 0.777777776666667, 0.416170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 116 coordinates: [ 0.555555556666667, 0.777777776666667, 0.416170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 117 coordinates: [ 0.888888890000000, 0.777777776666667, 0.416170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 118 coordinates: [ 0.222222223333333, 0.111111110000000, 0.916170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 119 coordinates: [ 0.555555556666667, 0.111111110000000, 0.916170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 120 coordinates: [ 0.888888890000000, 0.111111110000000, 0.916170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 121 coordinates: [ 0.222222223333333, 0.444444443333333, 0.916170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 122 coordinates: [ 0.555555556666667, 0.444444443333333, 0.916170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 123 coordinates: [ 0.888888890000000, 0.444444443333333, 0.916170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 124 coordinates: [ 0.222222223333333, 0.777777776666667, 0.916170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 125 coordinates: [ 0.555555556666667, 0.777777776666667, 0.916170490000000 ] mass: 24.305000 reduced_to: 109 - symbol: Mg # 126 coordinates: [ 0.888888890000000, 0.777777776666667, 0.916170490000000 ] mass: 24.305000 reduced_to: 109born_effective_charge:- # 1 (H) - [ 0.444499610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.444499610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.333902110000000 ]- # 2 (H) - [ 0.444499610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.444499610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.333902110000000 ]- # 3 (O) - [ -1.450222360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.450222360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.416948150000000 ]- # 4 (O) - [ -1.450222360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.450222360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.416948150000000 ]- # 5 (O) - [ -2.010656190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.010656190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.737813930000000 ]- # 6 (Mg) - [ 2.011050840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.011050840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.951953000000000 ]- # 7 (Mg) - [ 2.011050840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.011050840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.951953000000000 ]dielectric_constant: - [ 2.902769210000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.902769220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.903172390000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0141909300000000, 0.0000732000000000, 0.0027744400000000 ] - [ 0.0013847900000000, 0.0000504300000000, 0.0001635200000000 ] - 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