# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2dcfd66-5574-41fb-9991-16213f533c39/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 Rb2SO4 / Pnma (62) / materials id 3372](https://mdr.nims.go.jp/datasets/975f5db5-4363-4bec-bf14-56936970d930) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.840942820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.974999820000000, 0.000000000000000 ] # b - 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[ 0.317922930000000, -1.838397370000000, -0.445430020000000 ] - [ 0.145930610000000, -0.424267320000000, -1.274492270000000 ]- # 6 (O) - [ -1.191707590000000, -0.296663340000000, 0.173075560000000 ] - [ -0.317922930000000, -1.838397370000000, 0.445430020000000 ] - [ 0.145930610000000, 0.424267320000000, -1.274492270000000 ]- # 7 (O) - [ -1.191707590000000, -0.296663340000000, -0.173075560000000 ] - [ -0.317922930000000, -1.838397370000000, -0.445430020000000 ] - [ -0.145930610000000, -0.424267320000000, -1.274492270000000 ]- # 8 (O) - [ -1.191707590000000, 0.296663340000000, -0.173075560000000 ] - [ 0.317922930000000, -1.838397370000000, 0.445430020000000 ] - [ -0.145930610000000, 0.424267320000000, -1.274492270000000 ]- # 9 (O) - [ -1.160265410000000, 0.000000000000000, -0.323076480000000 ] - [ 0.000000000000000, -1.086356390000000, 0.000000000000000 ] - [ -0.308801880000000, 0.000000000000000, -2.068347570000000 ]- # 10 (O) - [ -1.160265410000000, 0.000000000000000, -0.323076480000000 ] - [ 0.000000000000000, -1.086356390000000, 0.000000000000000 ] - [ -0.308801880000000, 0.000000000000000, -2.068347570000000 ]- # 11 (O) - [ -1.160265410000000, 0.000000000000000, 0.323076480000000 ] - [ 0.000000000000000, -1.086356390000000, 0.000000000000000 ] - [ 0.308801880000000, 0.000000000000000, -2.068347570000000 ]- # 12 (O) - [ -1.160265410000000, 0.000000000000000, 0.323076480000000 ] - [ 0.000000000000000, -1.086356390000000, 0.000000000000000 ] - [ 0.308801880000000, 0.000000000000000, -2.068347570000000 ]- # 13 (O) - [ -2.152785970000000, 0.000000000000000, -0.004515130000000 ] - [ 0.000000000000000, -0.985392780000000, 0.000000000000000 ] - [ 0.018648120000000, 0.000000000000000, -1.020794460000000 ]- # 14 (O) - [ -2.152785970000000, 0.000000000000000, -0.004515130000000 ] - [ 0.000000000000000, -0.985392780000000, 0.000000000000000 ] - [ 0.018648120000000, 0.000000000000000, -1.020794460000000 ]- # 15 (O) - [ -2.152785970000000, 0.000000000000000, 0.004515130000000 ] - [ 0.000000000000000, -0.985392780000000, 0.000000000000000 ] - [ -0.018648120000000, 0.000000000000000, -1.020794460000000 ]- # 16 (O) - [ -2.152785970000000, 0.000000000000000, 0.004515130000000 ] - [ 0.000000000000000, -0.985392780000000, 0.000000000000000 ] - [ -0.018648120000000, 0.000000000000000, -1.020794460000000 ]- # 17 (S) - [ 3.134480390000000, 0.000000000000000, -0.006398140000000 ] - [ 0.000000000000000, 3.182267230000000, 0.000000000000000 ] - [ 0.024461030000000, 0.000000000000000, 3.086552020000000 ]- # 18 (S) - [ 3.134480390000001, 0.000000000000000, -0.006398140000000 ] - [ 0.000000000000000, 3.182267230000000, 0.000000000000000 ] - [ 0.024461030000000, 0.000000000000000, 3.086552020000000 ]- # 19 (S) - [ 3.134480390000001, 0.000000000000000, 0.006398140000000 ] - [ 0.000000000000000, 3.182267230000000, 0.000000000000000 ] - [ -0.024461030000000, 0.000000000000000, 3.086552020000000 ]- # 20 (S) - [ 3.134480390000001, 0.000000000000000, 0.006398140000000 ] - [ 0.000000000000000, 3.182267230000000, 0.000000000000000 ] - [ -0.024461030000000, 0.000000000000000, 3.086552020000000 ]- # 21 (Rb) - [ 1.250462990000000, 0.000000000000000, -0.013392540000000 ] - [ 0.000000000000000, 1.320649940000000, 0.000000000000000 ] - [ -0.003624490000000, 0.000000000000000, 1.340514340000000 ]- # 22 (Rb) - [ 1.250462990000000, 0.000000000000000, -0.013392540000000 ] - [ 0.000000000000000, 1.320649940000000, 0.000000000000000 ] - [ -0.003624490000000, 0.000000000000000, 1.340514340000000 ]- # 23 (Rb) - [ 1.250462990000000, 0.000000000000000, 0.013392540000000 ] - [ 0.000000000000000, 1.320649940000000, 0.000000000000000 ] - [ 0.003624490000000, 0.000000000000000, 1.340514340000000 ]- # 24 (Rb) - [ 1.250462990000000, 0.000000000000000, 0.013392540000000 ] - [ 0.000000000000000, 1.320649940000000, 0.000000000000000 ] - [ 0.003624490000000, 0.000000000000000, 1.340514340000000 ]- # 25 (Rb) - [ 1.311523180000000, 0.000000000000000, 0.001536060000000 ] - [ 0.000000000000000, 1.245626750000000, 0.000000000000000 ] - [ -0.027276100000000, 0.000000000000000, 1.211060190000000 ]- # 26 (Rb) - [ 1.311523180000000, 0.000000000000000, 0.001536060000000 ] - 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