# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/509fda06-28fd-4ede-8ed0-59121be3f582/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 NdTaO4 / P2_1/c (14) / materials id 18433](https://mdr.nims.go.jp/datasets/a8ceb59a-7339-44ac-8600-94b01a1971ed) ## 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: - [ 7.572046990000000, 0.000000000000000, 0.013008790000000 ] # a - [ 0.000000000000000, 5.453228600000000, 0.000000000000000 ] # b - 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[ 4.111794000000000, 0.356371820000000, -0.038874240000000 ] - [ 0.011161080000000, 4.485094300000000, 0.033589830000000 ] - [ -0.026566170000000, -0.104128150000000, 4.081643770000000 ]- # 19 (Nd) - [ 4.111794000000000, -0.356371820000000, -0.038874240000000 ] - [ -0.011161080000000, 4.485094300000000, -0.033589830000000 ] - [ -0.026566170000000, 0.104128150000000, 4.081643770000000 ]- # 20 (Nd) - [ 4.111794000000000, 0.356371820000000, -0.038874240000000 ] - [ 0.011161080000000, 4.485094300000000, 0.033589830000000 ] - [ -0.026566170000000, -0.104128150000000, 4.081643770000000 ]- # 21 (Ta) - [ 6.754486290000000, 0.342903420000000, 0.209461310000000 ] - [ -0.474554630000000, 6.860154170000000, 0.127893570000000 ] - [ 0.187279100000000, -1.036861860000000, 7.622414090000000 ]- # 22 (Ta) - [ 6.754486290000000, -0.342903420000000, 0.209461310000000 ] - [ 0.474554630000000, 6.860154170000000, -0.127893570000000 ] - [ 0.187279100000000, 1.036861860000000, 7.622414090000000 ]- # 23 (Ta) - 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