# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/210369c7-8214-4654-864f-770b0faadf60/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 Rb2SeO4 / Pnma (62) / materials id 4618](https://mdr.nims.go.jp/datasets/3f564278-d268-4c39-a573-1da2dc1a23e6) ## 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: - [ 8.019186550000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.177121470000000, 0.000000000000000 ] # b - 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[ -0.251599440000000, -1.720286960000000, -0.377007800000000 ] - [ -0.106138550000000, -0.362455520000000, -1.243418610000000 ]- # 6 (O) - [ -1.170459280000000, 0.220133920000000, -0.154398430000000 ] - [ 0.251599440000000, -1.720286960000000, 0.377007800000000 ] - [ -0.106138550000000, 0.362455520000000, -1.243418610000000 ]- # 7 (O) - [ -1.170459280000000, 0.220133920000000, 0.154398430000000 ] - [ 0.251599440000000, -1.720286960000000, -0.377007800000000 ] - [ 0.106138550000000, -0.362455520000000, -1.243418610000000 ]- # 8 (O) - [ -1.170459280000000, -0.220133920000000, 0.154398430000000 ] - [ -0.251599440000000, -1.720286960000000, 0.377007800000000 ] - [ 0.106138550000000, 0.362455520000000, -1.243418610000000 ]- # 9 (O) - [ -1.194511420000000, 0.000000000000000, 0.293363360000000 ] - [ 0.000000000000000, -1.097954680000000, 0.000000000000000 ] - [ 0.276650460000000, 0.000000000000000, -1.870862180000000 ]- # 10 (O) - [ -1.194511420000000, 0.000000000000000, 0.293363360000000 ] - [ 0.000000000000000, -1.097954680000000, 0.000000000000000 ] - [ 0.276650460000000, 0.000000000000000, -1.870862180000000 ]- # 11 (O) - [ -1.194511420000000, 0.000000000000000, -0.293363360000000 ] - [ 0.000000000000000, -1.097954680000000, 0.000000000000000 ] - [ -0.276650460000000, 0.000000000000000, -1.870862180000000 ]- # 12 (O) - [ -1.194511420000000, 0.000000000000000, -0.293363360000000 ] - [ 0.000000000000000, -1.097954680000000, 0.000000000000000 ] - [ -0.276650460000000, 0.000000000000000, -1.870862180000000 ]- # 13 (O) - [ -2.008014640000000, 0.000000000000000, 0.050986020000000 ] - [ 0.000000000000000, -0.985739130000000, 0.000000000000000 ] - [ 0.027153940000000, 0.000000000000000, -1.016338970000000 ]- # 14 (O) - [ -2.008014640000000, 0.000000000000000, 0.050986020000000 ] - [ 0.000000000000000, -0.985739130000000, 0.000000000000000 ] - [ 0.027153940000000, 0.000000000000000, -1.016338970000000 ]- # 15 (O) - [ -2.008014640000000, 0.000000000000000, -0.050986020000000 ] - [ 0.000000000000000, -0.985739130000000, 0.000000000000000 ] - [ -0.027153940000000, 0.000000000000000, -1.016338970000000 ]- # 16 (O) - [ -2.008014640000000, 0.000000000000000, -0.050986020000000 ] - [ 0.000000000000000, -0.985739130000000, 0.000000000000000 ] - [ -0.027153940000000, 0.000000000000000, -1.016338970000000 ]- # 17 (Se) - [ 2.949252160000000, 0.000000000000000, 0.042230950000000 ] - [ 0.000000000000000, 2.983520670000000, 0.000000000000000 ] - [ -0.005786400000000, 0.000000000000000, 2.842653680000000 ]- # 18 (Se) - [ 2.949252160000000, 0.000000000000000, 0.042230950000000 ] - [ 0.000000000000000, 2.983520670000000, 0.000000000000000 ] - [ -0.005786400000000, 0.000000000000000, 2.842653680000000 ]- # 19 (Se) - [ 2.949252160000000, 0.000000000000000, -0.042230950000000 ] - [ 0.000000000000000, 2.983520670000000, 0.000000000000000 ] - [ 0.005786400000000, 0.000000000000000, 2.842653680000000 ]- # 20 (Se) - [ 2.949252160000000, 0.000000000000000, -0.042230950000000 ] - [ 0.000000000000000, 2.983520670000000, 0.000000000000000 ] - [ 0.005786400000000, 0.000000000000000, 2.842653680000000 ]- # 21 (Rb) - [ 1.239026550000000, 0.000000000000000, 0.009673060000000 ] - [ 0.000000000000000, 1.313629410000000, 0.000000000000000 ] - [ -0.018242680000000, 0.000000000000000, 1.365162150000000 ]- # 22 (Rb) - [ 1.239026550000000, 0.000000000000000, 0.009673060000000 ] - [ 0.000000000000000, 1.313629410000000, 0.000000000000000 ] - [ -0.018242680000000, 0.000000000000000, 1.365162150000000 ]- # 23 (Rb) - [ 1.239026550000000, 0.000000000000000, -0.009673060000000 ] - [ 0.000000000000000, 1.313629410000000, 0.000000000000000 ] - [ 0.018242680000000, 0.000000000000000, 1.365162150000000 ]- # 24 (Rb) - [ 1.239026550000000, 0.000000000000000, -0.009673060000000 ] - [ 0.000000000000000, 1.313629410000000, 0.000000000000000 ] - [ 0.018242680000000, 0.000000000000000, 1.365162150000000 ]- # 25 (Rb) - [ 1.355165890000000, 0.000000000000000, -0.015005380000000 ] - [ 0.000000000000000, 1.227117650000000, 0.000000000000000 ] - [ 0.024808860000000, 0.000000000000000, 1.166222520000000 ]- # 26 (Rb) - 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