# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2df073b1-ef00-450f-b3b8-1f7b592ac479/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 CaAl12Si4O27 / P-3 (147) / materials id 560993](https://mdr.nims.go.jp/datasets/d9daa197-1323-44d7-8e3b-0b5045f95ae6) ## 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: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.256103170000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.628051590000000, 6.283969680000000, 0.000000000000000 ] # b - 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symbol: Al # 10 coordinates: [ 0.256357530000000, 0.049905710000000, 0.646770110000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.632987840000000, 0.546827340000000, 0.134841310000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.793548180000000, 0.743642470000000, 0.646770110000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.049905710000000, 0.793548180000000, 0.353229890000000 ] mass: 26.981539 - symbol: Si # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.447442600000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.552557400000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.141515720000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.858484280000000 ] mass: 28.085500 - symbol: O # 18 coordinates: [ 0.456665400000000, 0.301633140000000, 0.999292630000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.301633140000000, 0.844967740000000, 0.000707370000000 ] mass: 15.999400 - 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