# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff11a51c-b266-4c85-9373-cb787f907f3c/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 Mg(AlC)2 / P-3m1 (164) / materials id 9514](https://mdr.nims.go.jp/datasets/a9e4177a-5f87-4bbb-94fb-49662b8f6869) ## 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: - [ 3.376350599999999, 0.000000000000000, 0.000000000000000 ] # a - [ -1.688175300000000, 2.924005380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.774140480000000 ] # c points: - symbol: C # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.269552510000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.730447490000000 ] mass: 12.010700 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Al # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.350135810000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.649864190000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.296177772533457, 0.170998317383397, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.341996634766794, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173185949227200 ] # c*unit_cell: lattice: - [ 3.376350600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.688175300000000, 2.924005380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.774140480000000 ] # c points: - symbol: C # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.269552510000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.730447490000000 ] mass: 12.010700 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.350135810000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.649864190000000 ] mass: 26.981539 reduced_to: 5supercell: lattice: - [ 10.129051799999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.064525900000000, 8.772016140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.548280960000000 ] # c points: - symbol: C # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.134776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.134776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.134776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.134776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.134776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.134776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.134776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.134776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.134776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.634776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.634776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.634776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.634776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.634776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.634776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.634776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.634776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.634776255000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.365223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.365223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.365223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.365223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.365223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.365223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.365223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.365223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.365223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.865223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.865223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.865223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.865223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.865223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.865223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.865223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.865223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.865223745000000 ] mass: 12.010700 reduced_to: 19 - symbol: Mg # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Al # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.175067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.175067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.175067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.175067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.175067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.175067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.175067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.175067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.175067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.675067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.675067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.675067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.675067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.675067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.675067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.675067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.675067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.675067905000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.324932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.324932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.324932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.324932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.324932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.324932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.324932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.324932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.324932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.824932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.824932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.824932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.824932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.824932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.824932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.824932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.824932095000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.824932095000000 ] mass: 26.981539 reduced_to: 73born_effective_charge:- # 1 (C) - [ -3.281145270000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.281145260000000, 0.000000000000000 ] - 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