# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2ccd406d-74a1-456a-8904-342d11bc1910/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 AlP / P6_3mc (186) / materials id 8880](https://mdr.nims.go.jp/datasets/c2eb95c1-f1a1-42a8-8287-1e8b6b29f600) ## 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: - [ 3.862006790000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.931003390000000, 3.344595990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.338371740000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000056570000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500056570000000 ] mass: 26.981539 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374943430000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874943430000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.258932739991376, 0.149494886736779, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.298989774247741, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.157769225444641 ] # c*unit_cell: lattice: - [ 3.862006790000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.931003390000000, 3.344595990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.338371740000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000056570000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500056570000000 ] mass: 26.981539 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374943430000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874943430000000 ] mass: 30.973762 reduced_to: 4supercell: lattice: - [ 15.448027160000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.724013560000000, 13.378383960000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.676743480000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.000028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.083333332500000, 0.166666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.333333332500000, 0.166666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.583333332500000, 0.166666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.833333332500000, 0.166666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.083333332500000, 0.416666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.333333332500000, 0.416666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.583333332500000, 0.416666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.833333332500000, 0.416666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.083333332500000, 0.666666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 26 coordinates: [ 0.333333332500000, 0.666666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 27 coordinates: [ 0.583333332500000, 0.666666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.833333332500000, 0.666666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 29 coordinates: [ 0.083333332500000, 0.916666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 30 coordinates: [ 0.333333332500000, 0.916666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 31 coordinates: [ 0.583333332500000, 0.916666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 32 coordinates: [ 0.833333332500000, 0.916666667500000, 0.500028285000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 33 coordinates: [ 0.166666667500000, 0.083333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.416666667500000, 0.083333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.666666667500000, 0.083333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 36 coordinates: [ 0.916666667500000, 0.083333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 37 coordinates: [ 0.166666667500000, 0.333333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 38 coordinates: [ 0.416666667500000, 0.333333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 39 coordinates: [ 0.666666667500000, 0.333333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 40 coordinates: [ 0.916666667500000, 0.333333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.250028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.750028285000000 ] mass: 26.981539 reduced_to: 33 - symbol: P # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.187471715000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.187471715000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.187471715000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.187471715000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.187471715000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.187471715000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.187471715000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.187471715000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.187471715000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.187471715000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.187471715000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.187471715000000 ] mass: 30.973762 reduced_to: 65 - 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symbol: P # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.687471715000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.687471715000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.437471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.937471715000000 ] mass: 30.973762 reduced_to: 97born_effective_charge:- # 1 (Al) - [ 2.250844190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.250844190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.400907090000000 ]- # 2 (Al) - [ 2.250844190000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.250844190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.400907090000000 ]- # 3 (P) - [ -2.250844190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.250844190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.400907090000000 ]- # 4 (P) - [ -2.250844190000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.250844190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.400907090000000 ]dielectric_constant: - [ 9.030373279999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.030373279999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.232256169999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1096074600000000, 0.0011983100000000, -0.0120626800000000 ] - 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