# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/814d2faf-62a9-40f5-b7b0-96ee9a079b91/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 RbMgCl3 / P6_3/mmc (194) / materials id 662499](https://mdr.nims.go.jp/datasets/1105fdf5-6fa9-4586-a6a8-229723116d5a) ## 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: - [ 7.060242270000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.530121140000000, 6.114349160000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.000000000000000, 1.275132800000000 ]- # 4 (Rb) - [ 1.296494350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.296494350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.278397030000000 ]- # 5 (Rb) - [ 1.296494350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.296494350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.278397030000000 ]- # 6 (Rb) - [ 1.324937290000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.324937290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.275132800000000 ]- # 7 (Mg) - [ 2.048840570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.048840570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.305462640000000 ]- # 8 (Mg) - [ 2.048840570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.048840570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.305462640000000 ]- # 9 (Mg) - 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[ -0.293018769267352, -1.026970625000000, 0.234903130332713 ] - [ 0.397589838181401, 0.229548599674871, -1.167139020000000 ]- # 20 (Cl) - [ -1.365319555000000, 0.293018769009266, 0.406864155837777 ] - [ 0.293018768437299, -1.026970625000000, -0.234903129667287 ] - [ 0.397589838181401, -0.229548600325128, -1.167139020000000 ]- # 21 (Cl) - [ -0.857796160000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.534494020000000, 0.469806260000000 ] - [ 0.000000000000000, 0.459097200000000, -1.167139020000000 ]- # 22 (Cl) - [ -1.365319555000000, 0.293018769009266, -0.406864155837777 ] - [ 0.293018768437299, -1.026970625000000, 0.234903129667287 ] - [ -0.397589838181401, 0.229548600325128, -1.167139020000000 ]- # 23 (Cl) - [ -1.365319555000000, 0.293018769009266, -0.406864155837777 ] - [ 0.293018768437299, -1.026970625000000, 0.234903129667287 ] - [ -0.397589838181401, 0.229548600325128, -1.167139020000000 ]- # 24 (Cl) - [ -0.857796160000000, 0.000000000000000, 0.000000000000000 ] - 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