# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eccbfd0a-dddc-4912-834a-014efdb61d0c/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 Li2Ti4O9 / P-3c1 (165) / materials id 772151](https://mdr.nims.go.jp/datasets/07bf2971-bd68-49a2-9b89-cb3f26839dbb) ## 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: "P-3c1" number: 165 Hall_symbol: "-P 3 2\"c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.014522520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.507261260000000, 4.342703890000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.320800775000000, 0.308124135000000, 0.581808850000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.820800775000000, 0.308124135000000, 0.581808850000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.320800775000000, 0.808124135000000, 0.581808850000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.820800775000000, 0.808124135000000, 0.581808850000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Li) - [ 1.271482330000000, -0.025769510000000, 0.000000000000000 ] - [ 0.025769510000000, 1.271482330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.111735060000000 ]- # 2 (Li) - [ 1.271482330000869, 0.025769509998494, 0.000000000000000 ] - [ -0.025769510001506, 1.271482329999131, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.111735060000000 ]- # 3 (Li) - [ 1.271482330000869, 0.025769509998494, 0.000000000000000 ] - [ -0.025769510001506, 1.271482329999131, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.111735060000000 ]- # 4 (Li) - [ 1.271482330000000, -0.025769510000000, 0.000000000000000 ] - [ 0.025769510000000, 1.271482330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.111735060000000 ]- # 5 (Ti) - [ 5.670331630000000, -0.454316120000000, 0.000000000000000 ] - [ 0.454316110000000, 5.670331630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.699955440000000 ]- # 6 (Ti) - [ 5.989097930000000, 0.606722700000000, 0.000000000000000 ] - [ -0.606722700000000, 5.989097930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.146715780000000 ]- # 7 (Ti) - [ 5.670331634345453, 0.454316112473454, 0.000000000000000 ] - [ -0.454316117526545, 5.670331625654548, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.699955440000000 ]- # 8 (Ti) - [ 5.989097929979533, -0.606722699964550, 0.000000000000000 ] - [ 0.606722700035450, 5.989097930020467, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.146715780000000 ]- # 9 (Ti) - 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