# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/494b24e4-9961-4630-89df-5d8fe93aa405/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 Ca3Al4ZnO10 / Pca2_1 (29) / materials id 557955](https://mdr.nims.go.jp/datasets/b82e3aab-0476-44f3-abcf-74129c768035) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pca2_1" number: 29 Hall_symbol: "P 2c -2ac"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 16.757993259999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.117413720000000, 0.000000000000000 ] # b - 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symbol: O # 57 coordinates: [ 0.571211150000000, 0.435376690000000, 0.749999320000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.830173260000000, 0.009507840000000, 0.939925800000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.556231690000000, 0.972542850000000, 0.258502010000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.572862800000000, 0.481334470000000, 0.387663980000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.428788850000000, 0.564623310000000, 0.249999320000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.785816210000000, 0.414768170000000, 0.379105140000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.666137540000000, 0.929067400000000, 0.749654340000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.056231690000000, 0.027457150000000, 0.258502010000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.833862460000000, 0.929067400000000, 0.249654340000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.214183790000000, 0.585231830000000, 0.879105140000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.711746680000000, 0.418850470000000, 0.618533180000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.181125290000000, 0.013019080000000, 0.058341660000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.443768310000000, 0.027457150000000, 0.758502010000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.995610970000000, 0.011509730000000, 0.003014100000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.288253320000000, 0.581149530000000, 0.118533180000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.166137540000000, 0.070932600000000, 0.749654340000000 ] mass: 15.999400 reduced_to: 72supercell: lattice: - [ 16.757993259999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.234827440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.657382849999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.393701510000000, 0.142772320000000, 0.078623230000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.393701510000000, 0.642772320000000, 0.078623230000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.893701510000000, 0.357227680000000, 0.078623230000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.893701510000000, 0.857227680000000, 0.078623230000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 5 coordinates: [ 0.610395970000000, 0.356628520000000, 0.930151730000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.610395970000000, 0.856628520000000, 0.930151730000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.791021210000000, 0.366161820000000, 0.739092470000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.791021210000000, 0.866161820000000, 0.739092470000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.110395970000000, 0.143371480000000, 0.930151730000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.110395970000000, 0.643371480000000, 0.930151730000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.106298490000000, 0.142772320000000, 0.578623230000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.106298490000000, 0.642772320000000, 0.578623230000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 13 coordinates: [ 0.389604030000000, 0.143371480000000, 0.430151730000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.389604030000000, 0.643371480000000, 0.430151730000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.708978790000000, 0.366161820000000, 0.239092470000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.708978790000000, 0.866161820000000, 0.239092470000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 17 coordinates: [ 0.606298490000000, 0.357227680000000, 0.578623230000000 ] mass: 40.078000 reduced_to: 17 - 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