# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/87fdad24-7f02-43a5-9206-a0aabcebd758/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 Sr2HfO4 / I4_1/acd (142) / materials id 752581](https://mdr.nims.go.jp/datasets/4e21f588-b667-4a42-a6f8-10595c067e2c) ## 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: "I4_1/acd" number: 142 Hall_symbol: "I 4bw 2aw -1bw"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, 1 ]primitive_cell: lattice: - 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symbol: Hf # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 178.490000 - symbol: Hf # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 12 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 178.490000 - symbol: O # 13 coordinates: [ 0.951502000000000, 0.951502000000000, 0.403004000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.048498000000000, 0.451502000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.330810370000000, 0.830810370000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.080810370000000, 0.080810370000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.169189630000000, 0.669189630000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.919189630000000, 0.919189630000000, 0.000000000000000 ] mass: 15.999400 - 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