# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/978ed8cd-a382-4dfa-a758-5fe1af8b120c/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 AlHO2 / Pnma (62) / materials id 625420](https://mdr.nims.go.jp/datasets/98ec73e2-4fdc-4bdc-b197-a5398d55f856) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 12.232308250000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 2.859779580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.691627110000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.068196560000000, 0.250000000000000, 0.250590390000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.568196560000000, 0.250000000000000, 0.249409610000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.931803440000000, 0.750000000000000, 0.749409610000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.431803440000000, 0.750000000000000, 0.750590390000000 ] mass: 26.981539 - symbol: H # 5 coordinates: [ 0.725071970000000, 0.750000000000000, 0.065378820000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.225071970000000, 0.750000000000000, 0.434621180000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.274928030000000, 0.250000000000000, 0.934621180000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.774928030000000, 0.250000000000000, 0.565378820000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.459910570000000, 0.750000000000000, 0.250981920000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.959910570000000, 0.750000000000000, 0.249018080000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.540089430000000, 0.250000000000000, 0.749018080000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.040089430000000, 0.250000000000000, 0.750981920000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.669874030000000, 0.750000000000000, 0.259044260000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.169874030000000, 0.750000000000000, 0.240955740000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.330125970000000, 0.250000000000000, 0.740955740000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.830125970000000, 0.250000000000000, 0.759044260000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.081750719452316, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.349677299255350, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.270883263721617 ] # c*unit_cell: lattice: - [ 12.232308250000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 2.859779580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.691627110000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.068196560000000, 0.250000000000000, 0.250590390000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.568196560000000, 0.250000000000000, 0.249409610000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.931803440000000, 0.750000000000000, 0.749409610000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.431803440000000, 0.750000000000000, 0.750590390000000 ] mass: 26.981539 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.725071970000000, 0.750000000000000, 0.065378820000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.225071970000000, 0.750000000000000, 0.434621180000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.274928030000000, 0.250000000000000, 0.934621180000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.774928030000000, 0.250000000000000, 0.565378820000000 ] mass: 1.007940 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.459910570000000, 0.750000000000000, 0.250981920000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.959910570000000, 0.750000000000000, 0.249018080000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.540089430000000, 0.250000000000000, 0.749018080000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.040089430000000, 0.250000000000000, 0.750981920000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.669874030000000, 0.750000000000000, 0.259044260000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.169874030000000, 0.750000000000000, 0.240955740000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.330125970000000, 0.250000000000000, 0.740955740000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.830125970000000, 0.250000000000000, 0.759044260000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 12.232308250000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.579338740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.074881330000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.068196560000000, 0.083333333333333, 0.083530130000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.068196560000000, 0.416666666666667, 0.083530130000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.068196560000000, 0.750000000000000, 0.083530130000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.068196560000000, 0.083333333333333, 0.416863463333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.068196560000000, 0.416666666666667, 0.416863463333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.068196560000000, 0.750000000000000, 0.416863463333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.068196560000000, 0.083333333333333, 0.750196796666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.068196560000000, 0.416666666666667, 0.750196796666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.068196560000000, 0.750000000000000, 0.750196796666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.568196560000000, 0.083333333333333, 0.083136536666667 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.568196560000000, 0.416666666666667, 0.083136536666667 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 12 coordinates: [ 0.568196560000000, 0.750000000000000, 0.083136536666667 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 13 coordinates: [ 0.568196560000000, 0.083333333333333, 0.416469870000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 14 coordinates: [ 0.568196560000000, 0.416666666666667, 0.416469870000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 15 coordinates: [ 0.568196560000000, 0.750000000000000, 0.416469870000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 16 coordinates: [ 0.568196560000000, 0.083333333333333, 0.749803203333333 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 17 coordinates: [ 0.568196560000000, 0.416666666666667, 0.749803203333333 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 18 coordinates: [ 0.568196560000000, 0.750000000000000, 0.749803203333333 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 19 coordinates: [ 0.931803440000000, 0.250000000000000, 0.249803203333333 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.931803440000000, 0.583333333333333, 0.249803203333333 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 21 coordinates: [ 0.931803440000000, 0.916666666666667, 0.249803203333333 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 22 coordinates: [ 0.931803440000000, 0.250000000000000, 0.583136536666667 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 23 coordinates: [ 0.931803440000000, 0.583333333333333, 0.583136536666667 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 24 coordinates: [ 0.931803440000000, 0.916666666666667, 0.583136536666667 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 25 coordinates: [ 0.931803440000000, 0.250000000000000, 0.916469870000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 26 coordinates: [ 0.931803440000000, 0.583333333333333, 0.916469870000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 27 coordinates: [ 0.931803440000000, 0.916666666666667, 0.916469870000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 28 coordinates: [ 0.431803440000000, 0.250000000000000, 0.250196796666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.431803440000000, 0.583333333333333, 0.250196796666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 30 coordinates: [ 0.431803440000000, 0.916666666666667, 0.250196796666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 31 coordinates: [ 0.431803440000000, 0.250000000000000, 0.583530130000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 32 coordinates: [ 0.431803440000000, 0.583333333333333, 0.583530130000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 33 coordinates: [ 0.431803440000000, 0.916666666666667, 0.583530130000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 34 coordinates: [ 0.431803440000000, 0.250000000000000, 0.916863463333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 35 coordinates: [ 0.431803440000000, 0.583333333333333, 0.916863463333333 ] mass: 26.981539 reduced_to: 28 - 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