# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/14ba422a-6d08-4e12-9807-4783a857667c/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 LaTaO4 / P2_1/c (14) / materials id 4421](https://mdr.nims.go.jp/datasets/677446b2-b5bd-42e3-9981-d6ba2f5eb6b3) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.627694340000000, 0.000000000000000, 0.001141070000000 ] # a - [ 0.000000000000000, 5.530317570000000, 0.000000000000000 ] # b - 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symbol: Ta # 83 coordinates: [ 0.416392140000000, 0.633288615000000, 0.698697420000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 84 coordinates: [ 0.916392140000000, 0.633288615000000, 0.698697420000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 85 coordinates: [ 0.083607860000000, 0.383288615000000, 0.801302580000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 86 coordinates: [ 0.583607860000000, 0.383288615000000, 0.801302580000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 87 coordinates: [ 0.083607860000000, 0.883288615000000, 0.801302580000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 88 coordinates: [ 0.583607860000000, 0.883288615000000, 0.801302580000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 89 coordinates: [ 0.083607860000000, 0.366711385000000, 0.301302580000000 ] mass: 180.947880 reduced_to: 89 - symbol: Ta # 90 coordinates: [ 0.583607860000000, 0.366711385000000, 0.301302580000000 ] mass: 180.947880 reduced_to: 89 - symbol: Ta # 91 coordinates: [ 0.083607860000000, 0.866711385000000, 0.301302580000000 ] mass: 180.947880 reduced_to: 89 - symbol: Ta # 92 coordinates: [ 0.583607860000000, 0.866711385000000, 0.301302580000000 ] mass: 180.947880 reduced_to: 89 - symbol: Ta # 93 coordinates: [ 0.416392140000000, 0.116711385000000, 0.198697420000000 ] mass: 180.947880 reduced_to: 93 - symbol: Ta # 94 coordinates: [ 0.916392140000000, 0.116711385000000, 0.198697420000000 ] mass: 180.947880 reduced_to: 93 - symbol: Ta # 95 coordinates: [ 0.416392140000000, 0.616711385000000, 0.198697420000000 ] mass: 180.947880 reduced_to: 93 - symbol: Ta # 96 coordinates: [ 0.916392140000000, 0.616711385000000, 0.198697420000000 ] mass: 180.947880 reduced_to: 93born_effective_charge:- # 1 (O) - [ -2.418536910000000, 0.911362410000000, -0.175527190000000 ] - [ 0.983446620000000, -3.261201610000000, 0.573607280000000 ] - [ -0.197559890000000, 0.532899560000000, -2.548059500000000 ]- # 2 (O) - [ -2.418536910000000, -0.911362410000000, -0.175527190000000 ] - [ -0.983446620000000, -3.261201610000000, -0.573607280000000 ] - [ -0.197559890000000, -0.532899560000000, -2.548059500000000 ]- # 3 (O) - 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