# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0661ceda-dd73-4cde-8b04-8488f79a54d8/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 AlAs / P6_3mc (186) / materials id 8881](https://mdr.nims.go.jp/datasets/3e81a64e-bdd1-4df4-9196-6f8c975b0a81) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.001404650000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.000702320000000, 3.465318070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.574572170000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000725350000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500725350000000 ] mass: 26.981539 - symbol: As # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375274650000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875274650000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.249912240192953, 0.144286899110083, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.288573798941348, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152101151853353 ] # c*unit_cell: lattice: - [ 4.001404650000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.000702320000000, 3.465318070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.574572170000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000725350000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500725350000000 ] mass: 26.981539 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375274650000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875274650000000 ] mass: 74.921600 reduced_to: 4supercell: lattice: - [ 16.005618599999998, 0.000000000000000, 0.000000000000000 ] # a - [ -8.002809279999999, 13.861272280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.149144339999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.000362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.083333332500000, 0.166666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.333333332500000, 0.166666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.583333332500000, 0.166666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.833333332500000, 0.166666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.083333332500000, 0.416666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.333333332500000, 0.416666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.583333332500000, 0.416666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.833333332500000, 0.416666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.083333332500000, 0.666666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 26 coordinates: [ 0.333333332500000, 0.666666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 27 coordinates: [ 0.583333332500000, 0.666666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.833333332500000, 0.666666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 29 coordinates: [ 0.083333332500000, 0.916666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 30 coordinates: [ 0.333333332500000, 0.916666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 31 coordinates: [ 0.583333332500000, 0.916666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 32 coordinates: [ 0.833333332500000, 0.916666667500000, 0.500362675000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 33 coordinates: [ 0.166666667500000, 0.083333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.416666667500000, 0.083333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.666666667500000, 0.083333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 36 coordinates: [ 0.916666667500000, 0.083333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 37 coordinates: [ 0.166666667500000, 0.333333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 38 coordinates: [ 0.416666667500000, 0.333333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 39 coordinates: [ 0.666666667500000, 0.333333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 40 coordinates: [ 0.916666667500000, 0.333333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.250362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.750362675000000 ] mass: 26.981539 reduced_to: 33 - symbol: As # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.187637325000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.187637325000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.187637325000000 ] mass: 74.921600 reduced_to: 65 - 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symbol: As # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.437637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.437637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.437637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.437637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.437637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.437637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.437637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.437637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.437637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.937637325000000 ] mass: 74.921600 reduced_to: 97born_effective_charge:- # 1 (Al) - [ 2.172142840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.172142840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.324966960000000 ]- # 2 (Al) - [ 2.172142839999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.172142840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.324966960000000 ]- # 3 (As) - [ -2.172142840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.172142840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.324966960000000 ]- # 4 (As) - [ -2.172142839999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.172142840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.324966960000000 ]dielectric_constant: - [ 10.765725789999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.765725789999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.790459630000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0979604400000000, 0.0010311500000000, -0.0104396600000000 ] - 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