# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f1da2a31-2f8b-4847-ad1d-7c0bdba9180d/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 SrTiO3 / P6_3/mmc (194) / materials id 776018](https://mdr.nims.go.jp/datasets/44a52a35-3a86-4c27-bd6d-17d3b4e1658c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.560654780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.780327390000000, 4.815668310000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.335705315000000, 0.417852660000000, 0.082220120000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.835705315000000, 0.417852660000000, 0.082220120000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.335705315000000, 0.917852660000000, 0.082220120000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.835705315000000, 0.917852660000000, 0.082220120000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Sr) - [ 2.773481640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.773481640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.540857450000000 ]- # 2 (Sr) - [ 2.608841510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.608841510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.440132610000000 ]- # 3 (Sr) - [ 2.608841510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.608841510000000, 0.000000000000000 ] - 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