# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7c54872f-566d-4f9d-acf3-f542836d5213/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 / Cmc2_1 (36) / materials id 625054](https://mdr.nims.go.jp/datasets/7c803f8c-d99e-4b88-9f2d-297c38ab7ed7) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 1.434138070000000, -5.914423440000000, 0.000000000000000 ] # a - [ 1.434138070000000, 5.914423440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.714301820000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.320155860000000, 0.679844140000000, 0.751811420000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.679844140000000, 0.320155860000000, 0.251811420000000 ] mass: 26.981539 - symbol: H # 3 coordinates: [ 0.984307090000000, 0.015692910000000, 0.552987680000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.015692910000000, 0.984307090000000, 0.052987680000000 ] mass: 1.007940 - symbol: O # 5 coordinates: [ 0.708309720000000, 0.291690280000000, 0.751287790000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.291690280000000, 0.708309720000000, 0.251287790000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.924935690000000, 0.075064310000000, 0.755198100000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.075064310000000, 0.924935690000000, 0.255198100000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.348641466577901, -0.084539094143723, 0.000000000000000 ] # a* - [ 0.348641466577901, 0.084539094143723, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.269229601809796 ] # c*unit_cell: lattice: - [ 2.868276140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.828846880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.714301820000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.179844140000000, 0.751811420000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.320155860000000, 0.251811420000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.679844140000000, 0.751811420000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.820155860000000, 0.251811420000000 ] mass: 26.981539 reduced_to: 2 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.015692910000000, 0.552987680000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.500000000000000, 0.484307090000000, 0.052987680000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.500000000000000, 0.515692910000000, 0.552987680000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.000000000000000, 0.984307090000000, 0.052987680000000 ] mass: 1.007940 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.291690280000000, 0.751287790000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.208309720000000, 0.251287790000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.075064310000000, 0.755198100000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.424935690000000, 0.255198100000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.791690280000000, 0.751287790000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.708309720000000, 0.251287790000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.575064310000000, 0.755198100000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.924935690000000, 0.255198100000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 8.604828420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.828846880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.142905460000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.166666666666667, 0.179844140000000, 0.250603806666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.179844140000000, 0.250603806666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.833333333333333, 0.179844140000000, 0.250603806666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.166666666666667, 0.179844140000000, 0.583937140000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.179844140000000, 0.583937140000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.833333333333333, 0.179844140000000, 0.583937140000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.166666666666667, 0.179844140000000, 0.917270473333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.179844140000000, 0.917270473333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.833333333333333, 0.179844140000000, 0.917270473333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.320155860000000, 0.083937140000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.333333333333333, 0.320155860000000, 0.083937140000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 12 coordinates: [ 0.666666666666667, 0.320155860000000, 0.083937140000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.320155860000000, 0.417270473333333 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 14 coordinates: [ 0.333333333333333, 0.320155860000000, 0.417270473333333 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 15 coordinates: [ 0.666666666666667, 0.320155860000000, 0.417270473333333 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 16 coordinates: [ 0.000000000000000, 0.320155860000000, 0.750603806666667 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 17 coordinates: [ 0.333333333333333, 0.320155860000000, 0.750603806666667 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 18 coordinates: [ 0.666666666666667, 0.320155860000000, 0.750603806666667 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.679844140000000, 0.250603806666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.333333333333333, 0.679844140000000, 0.250603806666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.666666666666667, 0.679844140000000, 0.250603806666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.000000000000000, 0.679844140000000, 0.583937140000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.333333333333333, 0.679844140000000, 0.583937140000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.666666666666667, 0.679844140000000, 0.583937140000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.679844140000000, 0.917270473333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 26 coordinates: [ 0.333333333333333, 0.679844140000000, 0.917270473333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 27 coordinates: [ 0.666666666666667, 0.679844140000000, 0.917270473333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.166666666666667, 0.820155860000000, 0.083937140000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 29 coordinates: [ 0.500000000000000, 0.820155860000000, 0.083937140000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 30 coordinates: [ 0.833333333333333, 0.820155860000000, 0.083937140000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 31 coordinates: [ 0.166666666666667, 0.820155860000000, 0.417270473333333 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.820155860000000, 0.417270473333333 ] mass: 26.981539 reduced_to: 10 - 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