# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/906c5e10-cde7-42d8-8a5b-f2ed7283db7b/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 AlInO3 / P6_3/mmc (194) / materials id 754157](https://mdr.nims.go.jp/datasets/6bdb8e3c-517f-490d-89a9-59285c7dbfa4) ## 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_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.255642850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.627821420000000, 2.819469410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.905780110000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 26.981539 - symbol: In # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: In # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.408245200000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.091754800000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.591754800000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.908245200000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.307158999335569, 0.177338330641511, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.354676662372443, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.083992816158269 ] # c*unit_cell: lattice: - [ 3.255642850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.627821420000000, 2.819469410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.905780110000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.408245200000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.091754800000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.591754800000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.908245200000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 9.766928549999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.883464260000000, 8.458408230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.905780110000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.750000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.750000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.750000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.750000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.750000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.750000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: In # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 28 - 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symbol: O # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.408245200000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.408245200000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.408245200000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.408245200000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.408245200000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.408245200000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.408245200000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.408245200000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.091754800000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.091754800000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.091754800000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.091754800000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.091754800000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.091754800000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.091754800000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.091754800000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.091754800000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.591754800000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.591754800000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.591754800000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.591754800000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.591754800000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.591754800000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.591754800000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.591754800000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.591754800000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.908245200000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.908245200000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.908245200000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.908245200000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.908245200000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.908245200000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.908245200000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.908245200000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.908245200000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Al) - 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