# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39225927-d46a-40ff-ad02-3b1a60295747/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 Rb2MoS4 / Pnma (62) / materials id 18612](https://mdr.nims.go.jp/datasets/6734e3a0-59cb-461d-84fc-e5202a2024e7) ## 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: - [ 9.691489660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.934970920000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, -0.413524790000000, 0.000000000000000 ] - [ 0.384655690000000, 0.000000000000000, -0.517641300000000 ]- # 6 (S) - [ -2.750621880000000, 0.000000000000000, 0.286976700000000 ] - [ 0.000000000000000, -0.413524790000000, 0.000000000000000 ] - [ 0.384655690000000, 0.000000000000000, -0.517641300000000 ]- # 7 (S) - [ -2.750621880000000, 0.000000000000000, -0.286976700000000 ] - [ 0.000000000000000, -0.413524790000000, 0.000000000000000 ] - [ -0.384655690000000, 0.000000000000000, -0.517641300000000 ]- # 8 (S) - [ -2.750621880000000, 0.000000000000000, -0.286976700000000 ] - [ 0.000000000000000, -0.413524790000000, 0.000000000000000 ] - [ -0.384655690000000, 0.000000000000000, -0.517641300000000 ]- # 9 (S) - [ -0.526527180000000, 0.000000000000000, 0.468226170000000 ] - [ 0.000000000000000, -0.515634540000000, 0.000000000000000 ] - [ 0.341584190000000, 0.000000000000000, -2.745631230000000 ]- # 10 (S) - [ -0.526527180000000, 0.000000000000000, 0.468226170000000 ] - [ 0.000000000000000, -0.515634540000000, 0.000000000000000 ] - [ 0.341584190000000, 0.000000000000000, -2.745631230000000 ]- # 11 (S) - [ -0.526527180000000, 0.000000000000000, -0.468226170000000 ] - [ 0.000000000000000, -0.515634540000000, 0.000000000000000 ] - [ -0.341584190000000, 0.000000000000000, -2.745631230000000 ]- # 12 (S) - [ -0.833959520000000, 0.697647820000000, 0.432670950000000 ] - [ 0.851881630000000, -2.161698470000000, -0.819044760000000 ] - [ 0.325245690000000, -0.753305860000000, -0.743751330000000 ]- # 13 (S) - [ -0.833959520000000, 0.697647820000000, -0.432670950000000 ] - [ 0.851881630000000, -2.161698470000000, 0.819044760000000 ] - [ -0.325245690000000, 0.753305860000000, -0.743751330000000 ]- # 14 (S) - [ -0.833959520000000, -0.697647820000000, -0.432670950000000 ] - [ -0.851881630000000, -2.161698470000000, -0.819044760000000 ] - [ -0.325245690000000, -0.753305860000000, -0.743751330000000 ]- # 15 (S) - [ -0.526527180000000, 0.000000000000000, -0.468226170000000 ] - [ 0.000000000000000, -0.515634540000000, 0.000000000000000 ] - [ -0.341584190000000, 0.000000000000000, -2.745631230000000 ]- # 16 (S) - [ -0.833959520000000, 0.697647820000000, -0.432670950000000 ] - [ 0.851881630000000, -2.161698470000000, 0.819044760000000 ] - [ -0.325245690000000, 0.753305860000000, -0.743751330000000 ]- # 17 (Rb) - [ 1.209122510000000, 0.000000000000000, -0.079571030000000 ] - [ 0.000000000000000, 1.459890170000000, 0.000000000000000 ] - [ -0.154904850000000, 0.000000000000000, 1.402594070000000 ]- # 18 (Rb) - [ 1.434418660000000, 0.000000000000000, -0.002950050000000 ] - [ 0.000000000000000, 1.181443560000000, 0.000000000000000 ] - [ -0.008286060000000, 0.000000000000000, 1.206104570000000 ]- # 19 (Rb) - [ 1.434418660000000, 0.000000000000000, -0.002950050000000 ] - [ 0.000000000000000, 1.181443560000000, 0.000000000000000 ] - [ -0.008286060000000, 0.000000000000000, 1.206104570000000 ]- # 20 (Rb) - [ 1.434418660000000, 0.000000000000000, 0.002950050000000 ] - [ 0.000000000000000, 1.181443560000000, 0.000000000000000 ] - [ 0.008286060000000, 0.000000000000000, 1.206104570000000 ]- # 21 (Rb) - [ 1.209122510000000, 0.000000000000000, 0.079571030000000 ] - [ 0.000000000000000, 1.459890170000000, 0.000000000000000 ] - [ 0.154904850000000, 0.000000000000000, 1.402594070000000 ]- # 22 (Rb) - [ 1.209122510000000, 0.000000000000000, 0.079571030000000 ] - [ 0.000000000000000, 1.459890170000000, 0.000000000000000 ] - [ 0.154904850000000, 0.000000000000000, 1.402594070000000 ]- # 23 (Rb) - [ 1.434418660000000, 0.000000000000000, 0.002950050000000 ] - [ 0.000000000000000, 1.181443560000000, 0.000000000000000 ] - [ 0.008286060000000, 0.000000000000000, 1.206104570000000 ]- # 24 (Rb) - [ 1.209122510000000, 0.000000000000000, -0.079571030000000 ] - [ 0.000000000000000, 1.459890170000000, 0.000000000000000 ] - [ -0.154904850000000, 0.000000000000000, 1.402594070000000 ]- # 25 (Mo) - [ 2.301526920000000, 0.000000000000000, 0.077093250000000 ] - [ 0.000000000000000, 2.611222540000000, 0.000000000000000 ] - [ 0.025313460000000, 0.000000000000000, 2.142076570000000 ]- # 26 (Mo) - [ 2.301526920000000, 0.000000000000000, 0.077093250000000 ] - 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