# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ef79025-fcf4-454d-893b-f30688adbba8/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 Ca2Ga2Si(HO4)2 / I-4 (82) / materials id 760729](https://mdr.nims.go.jp/datasets/cb2d2198-ce23-4738-b2b8-91795bef17ba) ## 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: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Si # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: H # 11 coordinates: [ 0.966338960000000, 0.342427250000000, 0.000255750000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.342171500000000, 0.966083210000000, 0.999744250000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.657572750000000, 0.657828500000000, 0.623911710000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.033916790000000, 0.033661040000000, 0.376088290000000 ] mass: 1.007940 - symbol: O # 15 coordinates: [ 0.742376660000000, 0.441520740000000, 0.000034220000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.735164570000000, 0.022186490000000, 0.465034160000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.231107560000000, 0.000575460000000, 0.999893860000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.729869590000000, 0.264835430000000, 0.287021920000000 ] mass: 15.999400 - 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