# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/564704f6-7a78-4612-b388-ec2c5c18d725/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 AlN / P6_3mc (186) / materials id 661](https://mdr.nims.go.jp/datasets/ffea10fa-87bd-42ee-ae3c-aecfe5e0d7c9) ## 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: - [ 3.113692560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.556846270000000, 2.696536850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.983221820000000 ] # c points: - symbol: N # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.881001480000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.381001480000000 ] mass: 14.006700 - symbol: Al # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.498998520000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.998998520000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.321162086728306, 0.185423016484414, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.370846035350861, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.200673386841126 ] # c*unit_cell: lattice: - [ 3.113692560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.556846270000000, 2.696536850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.983221820000000 ] # c points: - symbol: N # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.881001480000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.381001480000000 ] mass: 14.006700 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.498998520000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.998998520000000 ] mass: 26.981539 reduced_to: 4supercell: lattice: - [ 12.454770240000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.227385080000000, 10.786147400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.966443640000000 ] # c points: - symbol: N # 1 coordinates: [ 0.166666667500000, 0.083333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.416666667500000, 0.083333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.666666667500000, 0.083333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.916666667500000, 0.083333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.166666667500000, 0.333333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.416666667500000, 0.333333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.666666667500000, 0.333333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.916666667500000, 0.333333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.166666667500000, 0.583333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 10 coordinates: [ 0.416666667500000, 0.583333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 11 coordinates: [ 0.666666667500000, 0.583333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 12 coordinates: [ 0.916666667500000, 0.583333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 13 coordinates: [ 0.166666667500000, 0.833333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 14 coordinates: [ 0.416666667500000, 0.833333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 15 coordinates: [ 0.666666667500000, 0.833333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 16 coordinates: [ 0.916666667500000, 0.833333332500000, 0.440500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 17 coordinates: [ 0.166666667500000, 0.083333332500000, 0.940500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 18 coordinates: [ 0.416666667500000, 0.083333332500000, 0.940500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 19 coordinates: [ 0.666666667500000, 0.083333332500000, 0.940500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 20 coordinates: [ 0.916666667500000, 0.083333332500000, 0.940500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 21 coordinates: [ 0.166666667500000, 0.333333332500000, 0.940500740000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 22 coordinates: [ 0.416666667500000, 0.333333332500000, 0.940500740000000 ] mass: 14.006700 reduced_to: 1 - 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symbol: N # 50 coordinates: [ 0.333333332500000, 0.166666667500000, 0.690500740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 51 coordinates: [ 0.583333332500000, 0.166666667500000, 0.690500740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 52 coordinates: [ 0.833333332500000, 0.166666667500000, 0.690500740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 53 coordinates: [ 0.083333332500000, 0.416666667500000, 0.690500740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 54 coordinates: [ 0.333333332500000, 0.416666667500000, 0.690500740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 55 coordinates: [ 0.583333332500000, 0.416666667500000, 0.690500740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 56 coordinates: [ 0.833333332500000, 0.416666667500000, 0.690500740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 57 coordinates: [ 0.083333332500000, 0.666666667500000, 0.690500740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 58 coordinates: [ 0.333333332500000, 0.666666667500000, 0.690500740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 59 coordinates: [ 0.583333332500000, 0.666666667500000, 0.690500740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 60 coordinates: [ 0.833333332500000, 0.666666667500000, 0.690500740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 61 coordinates: [ 0.083333332500000, 0.916666667500000, 0.690500740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 62 coordinates: [ 0.333333332500000, 0.916666667500000, 0.690500740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 63 coordinates: [ 0.583333332500000, 0.916666667500000, 0.690500740000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 64 coordinates: [ 0.833333332500000, 0.916666667500000, 0.690500740000000 ] mass: 14.006700 reduced_to: 33 - symbol: Al # 65 coordinates: [ 0.166666667500000, 0.083333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 66 coordinates: [ 0.416666667500000, 0.083333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 67 coordinates: [ 0.666666667500000, 0.083333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 68 coordinates: [ 0.916666667500000, 0.083333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 69 coordinates: [ 0.166666667500000, 0.333333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 70 coordinates: [ 0.416666667500000, 0.333333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 71 coordinates: [ 0.666666667500000, 0.333333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 72 coordinates: [ 0.916666667500000, 0.333333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 73 coordinates: [ 0.166666667500000, 0.583333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 74 coordinates: [ 0.416666667500000, 0.583333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 75 coordinates: [ 0.666666667500000, 0.583333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 76 coordinates: [ 0.916666667500000, 0.583333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 77 coordinates: [ 0.166666667500000, 0.833333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 78 coordinates: [ 0.416666667500000, 0.833333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 79 coordinates: [ 0.666666667500000, 0.833333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 80 coordinates: [ 0.916666667500000, 0.833333332500000, 0.249499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 81 coordinates: [ 0.166666667500000, 0.083333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 82 coordinates: [ 0.416666667500000, 0.083333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 83 coordinates: [ 0.666666667500000, 0.083333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 84 coordinates: [ 0.916666667500000, 0.083333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 85 coordinates: [ 0.166666667500000, 0.333333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 86 coordinates: [ 0.416666667500000, 0.333333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 87 coordinates: [ 0.666666667500000, 0.333333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 88 coordinates: [ 0.916666667500000, 0.333333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 89 coordinates: [ 0.166666667500000, 0.583333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 90 coordinates: [ 0.416666667500000, 0.583333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 91 coordinates: [ 0.666666667500000, 0.583333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 92 coordinates: [ 0.916666667500000, 0.583333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 93 coordinates: [ 0.166666667500000, 0.833333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 94 coordinates: [ 0.416666667500000, 0.833333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 95 coordinates: [ 0.666666667500000, 0.833333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 96 coordinates: [ 0.916666667500000, 0.833333332500000, 0.749499260000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 97 coordinates: [ 0.083333332500000, 0.166666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 98 coordinates: [ 0.333333332500000, 0.166666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 99 coordinates: [ 0.583333332500000, 0.166666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 100 coordinates: [ 0.833333332500000, 0.166666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 101 coordinates: [ 0.083333332500000, 0.416666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 102 coordinates: [ 0.333333332500000, 0.416666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 103 coordinates: [ 0.583333332500000, 0.416666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 104 coordinates: [ 0.833333332500000, 0.416666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 105 coordinates: [ 0.083333332500000, 0.666666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 106 coordinates: [ 0.333333332500000, 0.666666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 107 coordinates: [ 0.583333332500000, 0.666666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 108 coordinates: [ 0.833333332500000, 0.666666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 109 coordinates: [ 0.083333332500000, 0.916666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 110 coordinates: [ 0.333333332500000, 0.916666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 111 coordinates: [ 0.583333332500000, 0.916666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 112 coordinates: [ 0.833333332500000, 0.916666667500000, 0.499499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.999499260000000 ] mass: 26.981539 reduced_to: 97born_effective_charge:- # 1 (N) - [ -2.515768670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.515768670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.677366100000000 ]- # 2 (N) - [ -2.515768670000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.515768670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.677366100000000 ]- # 3 (Al) - [ 2.515768670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.515768670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.677366100000000 ]- # 4 (Al) - [ 2.515768670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.515768670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.677366100000000 ]dielectric_constant: - [ 4.503889560000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.503889560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.716968570000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2098139000000000, -0.0026266400000000, -0.0019354400000000 ] - 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