# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f32e560-aff4-4ba7-9006-ef1a57139931/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 Al13Si5H18ClO38 / F-43m (216) / materials id 706657](https://mdr.nims.go.jp/datasets/8cc1994e-d076-48f0-9199-329604837f1b) ## 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: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Al # 18 coordinates: [ 0.265736020000000, 0.413764770000000, 0.913764770000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 19 coordinates: [ 0.586235230000000, 0.086235230000000, 0.265736020000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 20 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 21 coordinates: [ 0.086235230000000, 0.413764770000000, 0.734263980000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 22 coordinates: [ 0.586235230000000, 0.265736020000000, 0.086235230000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 23 coordinates: [ 0.765736020000000, 0.086235230000000, 0.086235230000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 24 coordinates: [ 0.234263980000000, 0.086235230000000, 0.913764770000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 25 coordinates: [ 0.413764770000000, 0.265736020000000, 0.913764770000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 26 coordinates: [ 0.413764770000000, 0.086235230000000, 0.734263980000000 ] mass: 26.981539 reduced_to: 13 - 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symbol: Al # 36 coordinates: [ 0.265736020000000, 0.586235230000000, 0.086235230000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 37 coordinates: [ 0.734263980000000, 0.586235230000000, 0.913764770000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 38 coordinates: [ 0.913764770000000, 0.765736020000000, 0.913764770000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 39 coordinates: [ 0.913764770000000, 0.586235230000000, 0.734263980000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 40 coordinates: [ 0.413764770000000, 0.413764770000000, 0.765736020000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 41 coordinates: [ 0.234263980000000, 0.413764770000000, 0.586235230000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 42 coordinates: [ 0.413764770000000, 0.234263980000000, 0.586235230000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 43 coordinates: [ 0.586235230000000, 0.234263980000000, 0.413764770000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 44 coordinates: [ 0.765736020000000, 0.413764770000000, 0.413764770000000 ] mass: 26.981539 reduced_to: 5 - 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symbol: Si # 54 coordinates: [ 0.387065260000000, 0.612934740000000, 0.887065260000000 ] mass: 28.085500 reduced_to: 54 - symbol: Si # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.387065260000000, 0.887065260000000, 0.612934740000000 ] mass: 28.085500 reduced_to: 56 - symbol: Si # 57 coordinates: [ 0.112934740000000, 0.612934740000000, 0.612934740000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.112934740000000, 0.387065260000000, 0.387065260000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 59 coordinates: [ 0.387065260000000, 0.112934740000000, 0.387065260000000 ] mass: 28.085500 reduced_to: 54 - symbol: Si # 60 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 61 coordinates: [ 0.387065260000000, 0.387065260000000, 0.112934740000000 ] mass: 28.085500 reduced_to: 56 - symbol: Si # 62 coordinates: [ 0.112934740000000, 0.112934740000000, 0.112934740000000 ] mass: 28.085500 reduced_to: 57 - 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symbol: Si # 72 coordinates: [ 0.612934740000000, 0.112934740000000, 0.612934740000000 ] mass: 28.085500 reduced_to: 57 - symbol: H # 73 coordinates: [ 0.305375390000000, 0.521111660000000, 0.694624610000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.021111660000000, 0.805375390000000, 0.694624610000000 ] mass: 1.007940 reduced_to: 74 - symbol: H # 75 coordinates: [ 0.500000000000000, 0.500000000000000, 0.650747340000000 ] mass: 1.007940 reduced_to: 75 - symbol: H # 76 coordinates: [ 0.805375390000000, 0.805375390000000, 0.478888340000000 ] mass: 1.007940 reduced_to: 76 - symbol: H # 77 coordinates: [ 0.650747340000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.349252660000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 78 - symbol: H # 79 coordinates: [ 0.000000000000000, 0.849252660000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 80 coordinates: [ 0.194624610000000, 0.805375390000000, 0.521111660000000 ] mass: 1.007940 reduced_to: 80 - 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