# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7b672190-9224-4d30-b7d4-69276cbad41f/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 SmSbO4 / P2_1/c (14) / materials id 13196](https://mdr.nims.go.jp/datasets/0645296d-a3c8-4b3b-98b1-621f77c9687d) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.620429510000000, 0.000000000000000, 0.021572260000000 ] # a - [ 0.000000000000000, 5.435203170000000, 0.000000000000000 ] # b - 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[ -2.540466030000000, 0.667623010000000, -0.035551990000000 ] - [ 0.471263780000000, -2.360244490000000, 0.392693080000000 ] - [ -0.029338120000000, 0.389332780000000, -1.460523520000000 ]- # 14 (O) - [ -2.540466030000000, -0.667623010000000, -0.035551990000000 ] - [ -0.471263780000000, -2.360244490000000, -0.392693080000000 ] - [ -0.029338120000000, -0.389332780000000, -1.460523520000000 ]- # 15 (O) - [ -2.540466030000000, 0.667623010000000, -0.035551990000000 ] - [ 0.471263780000000, -2.360244490000000, 0.392693080000000 ] - [ -0.029338120000000, 0.389332780000000, -1.460523520000000 ]- # 16 (O) - [ -2.540466030000000, -0.667623010000000, -0.035551990000000 ] - [ -0.471263780000000, -2.360244490000000, -0.392693080000000 ] - [ -0.029338120000000, -0.389332780000000, -1.460523520000000 ]- # 17 (Sb) - [ 4.726417490000000, -0.245961240000000, 0.070945600000000 ] - [ 0.333735890000000, 4.990740820000000, -0.100979640000000 ] - [ 0.047658250000000, 0.649830930000000, 5.091082540000000 ]- # 18 (Sb) - [ 4.726417490000000, 0.245961240000000, 0.070945600000000 ] - [ -0.333735890000000, 4.990740820000000, 0.100979640000000 ] - [ 0.047658250000000, -0.649830930000000, 5.091082540000000 ]- # 19 (Sb) - [ 4.726417490000000, -0.245961240000000, 0.070945600000000 ] - [ 0.333735890000000, 4.990740820000000, -0.100979640000000 ] - [ 0.047658250000000, 0.649830930000000, 5.091082540000000 ]- # 20 (Sb) - [ 4.726417490000000, 0.245961240000000, 0.070945600000000 ] - [ -0.333735890000000, 4.990740820000000, 0.100979640000000 ] - [ 0.047658250000000, -0.649830930000000, 5.091082540000000 ]- # 21 (Sm) - [ 3.772405670000000, 0.195533650000000, -0.039791950000000 ] - [ -0.008331480000000, 4.290874620000000, 0.037421420000000 ] - [ -0.081146550000000, 0.002090870000000, 3.984402120000000 ]- # 22 (Sm) - [ 3.772405670000000, -0.195533650000000, -0.039791950000000 ] - [ 0.008331480000000, 4.290874620000000, -0.037421420000000 ] - [ -0.081146550000000, -0.002090870000000, 3.984402120000000 ]- # 23 (Sm) - [ 3.772405670000000, 0.195533650000000, -0.039791950000000 ] - 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