# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/14f6822f-72f4-4196-b24a-2e9d515de550/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 K3BP2 / C2/c (15) / materials id 9664](https://mdr.nims.go.jp/datasets/c6667b53-8f25-4047-a2df-14ecbc73c992) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: K # 84 coordinates: [ 0.298238120000000, 0.775426235000000, 0.759071820000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 85 coordinates: [ 0.701761880000000, 0.275426235000000, 0.490928180000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 86 coordinates: [ 0.701761880000000, 0.775426235000000, 0.490928180000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 87 coordinates: [ 0.701761880000000, 0.275426235000000, 0.990928180000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 88 coordinates: [ 0.701761880000000, 0.775426235000000, 0.990928180000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 89 coordinates: [ 0.701761880000000, 0.224573765000000, 0.240928180000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 90 coordinates: [ 0.701761880000000, 0.724573765000000, 0.240928180000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 91 coordinates: [ 0.701761880000000, 0.224573765000000, 0.740928180000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 92 coordinates: [ 0.701761880000000, 0.724573765000000, 0.740928180000000 ] mass: 39.098300 reduced_to: 65 - 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[ 0.940077880000000, 0.043506240000000, -1.768660030000000 ]- # 4 (P) - [ -2.958608570000000, 0.120424450000000, 0.964719240000000 ] - [ 0.022642000000000, -1.188489240000000, 0.003813660000000 ] - [ 0.940077880000000, -0.043506240000000, -1.768660030000000 ]- # 5 (P) - [ -2.958608570000000, 0.120424450000000, 0.964719240000000 ] - [ 0.022642000000000, -1.188489240000000, 0.003813660000000 ] - [ 0.940077880000000, -0.043506240000000, -1.768660030000000 ]- # 6 (P) - [ -2.958608570000000, -0.120424450000000, 0.964719240000000 ] - [ -0.022642000000000, -1.188489240000000, -0.003813660000000 ] - [ 0.940077880000000, 0.043506240000000, -1.768660030000000 ]- # 7 (K) - [ 1.306263870000000, -0.000000000000000, -0.143866730000000 ] - [ 0.000000000000000, 1.082681270000000, -0.000000000000000 ] - [ -0.072759340000000, 0.000000000000000, 1.229150250000000 ]- # 8 (K) - [ 1.306263870000000, -0.000000000000000, -0.143866730000000 ] - [ 0.000000000000000, 1.082681270000000, -0.000000000000000 ] - [ -0.072759340000000, 0.000000000000000, 1.229150250000000 ]- # 9 (K) - 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