# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/93f8aaf0-971d-4b0a-8131-9c40fca87bb2/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 625056](https://mdr.nims.go.jp/datasets/7c03a23e-d34b-4629-97c9-cf6f06354ac2) ## 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: - [ 1.434159190000000, -5.914698915000000, 0.000000000000000 ] # a - [ 1.434159190000000, 5.914698915000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.714290240000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.320150660000000, 0.679849340000000, 0.753583310000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.679849340000000, 0.320150660000000, 0.253583310000000 ] mass: 26.981539 - symbol: H # 3 coordinates: [ 0.984291430000000, 0.015708570000000, 0.554767630000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.015708570000000, 0.984291430000000, 0.054767630000000 ] mass: 1.007940 - symbol: O # 5 coordinates: [ 0.708314230000000, 0.291685770000000, 0.753037560000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.291685770000000, 0.708314230000000, 0.253037560000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.924923280000000, 0.075076720000000, 0.756956510000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.075076720000000, 0.924923280000000, 0.256956510000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.348636332344668, -0.084535156765456, 0.000000000000000 ] # a* - [ 0.348636332344668, 0.084535156765456, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.269230441183832 ] # c*unit_cell: lattice: - [ 2.868318380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.829397830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.714290240000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.679849340000000, 0.753583310000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.820150660000000, 0.253583310000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.179849340000000, 0.753583310000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.320150660000000, 0.253583310000000 ] mass: 26.981539 reduced_to: 2 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.515708570000000, 0.554767630000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.984291430000000, 0.054767630000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.015708570000000, 0.554767630000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.484291430000000, 0.054767630000000 ] mass: 1.007940 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.791685770000000, 0.753037560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.708314230000000, 0.253037560000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.575076720000000, 0.756956510000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.924923280000000, 0.256956510000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.291685770000000, 0.753037560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.208314230000000, 0.253037560000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.075076720000000, 0.756956510000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.424923280000000, 0.256956510000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 8.604955140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.829397830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.142870719999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.679849340000000, 0.251194436666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.333333333333333, 0.679849340000000, 0.251194436666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.666666666666667, 0.679849340000000, 0.251194436666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.679849340000000, 0.584527770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.333333333333333, 0.679849340000000, 0.584527770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.666666666666667, 0.679849340000000, 0.584527770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.679849340000000, 0.917861103333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.333333333333333, 0.679849340000000, 0.917861103333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.666666666666667, 0.679849340000000, 0.917861103333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.166666666666667, 0.820150660000000, 0.084527770000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.500000000000000, 0.820150660000000, 0.084527770000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 12 coordinates: [ 0.833333333333333, 0.820150660000000, 0.084527770000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 13 coordinates: [ 0.166666666666667, 0.820150660000000, 0.417861103333333 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.820150660000000, 0.417861103333333 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 15 coordinates: [ 0.833333333333333, 0.820150660000000, 0.417861103333333 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 16 coordinates: [ 0.166666666666667, 0.820150660000000, 0.751194436666667 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 17 coordinates: [ 0.500000000000000, 0.820150660000000, 0.751194436666667 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 18 coordinates: [ 0.833333333333333, 0.820150660000000, 0.751194436666667 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 19 coordinates: [ 0.166666666666667, 0.179849340000000, 0.251194436666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.179849340000000, 0.251194436666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.833333333333333, 0.179849340000000, 0.251194436666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.166666666666667, 0.179849340000000, 0.584527770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.500000000000000, 0.179849340000000, 0.584527770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.833333333333333, 0.179849340000000, 0.584527770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.166666666666667, 0.179849340000000, 0.917861103333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.179849340000000, 0.917861103333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 27 coordinates: [ 0.833333333333333, 0.179849340000000, 0.917861103333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.000000000000000, 0.320150660000000, 0.084527770000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 29 coordinates: [ 0.333333333333333, 0.320150660000000, 0.084527770000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 30 coordinates: [ 0.666666666666667, 0.320150660000000, 0.084527770000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.320150660000000, 0.417861103333333 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 32 coordinates: [ 0.333333333333333, 0.320150660000000, 0.417861103333333 ] mass: 26.981539 reduced_to: 10 - 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