# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/782ff532-35dc-4269-98d0-9ebb56103bc2/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 Th2S5 / Pbcn (60) / materials id 1666](https://mdr.nims.go.jp/datasets/faeacb68-1727-4767-bc3d-aa756e4d4df7) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.514361990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.162526959999999, 0.000000000000000 ] # b - 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[ -3.402621310000001, 0.000000000000000, 0.124422880000000 ] - [ 0.000000000000000, -1.705454530000000, 0.000000000000000 ] - [ -0.316302100000000, 0.000000000000000, -3.433948140000000 ]- # 5 (S) - [ -3.054955450000000, 0.295808030000000, -0.456596260000000 ] - [ 0.112168830000000, -3.085591470000000, 0.165421130000000 ] - [ -0.547686830000000, 0.385935610000000, -3.023118110000000 ]- # 6 (S) - [ -3.054955450000001, -0.295808030000000, 0.456596260000000 ] - [ -0.112168830000000, -3.085591470000000, 0.165421130000000 ] - [ 0.547686830000000, 0.385935610000000, -3.023118110000000 ]- # 7 (S) - [ -3.054955450000001, 0.295808030000000, 0.456596260000000 ] - [ 0.112168830000000, -3.085591470000000, -0.165421130000000 ] - [ 0.547686830000000, -0.385935610000000, -3.023118110000000 ]- # 8 (S) - [ -3.054955450000001, -0.295808030000000, -0.456596260000000 ] - [ -0.112168830000000, -3.085591470000000, -0.165421130000000 ] - [ -0.547686830000000, -0.385935610000000, -3.023118110000000 ]- # 9 (S) - [ -3.054955450000001, 0.295808030000000, -0.456596260000000 ] - [ 0.112168830000000, -3.085591470000000, 0.165421130000000 ] - [ -0.547686830000000, 0.385935610000000, -3.023118110000000 ]- # 10 (S) - [ -3.054955450000001, -0.295808030000000, 0.456596260000000 ] - [ -0.112168830000000, -3.085591470000000, 0.165421130000000 ] - [ 0.547686830000000, 0.385935610000000, -3.023118110000000 ]- # 11 (S) - [ -3.054955450000001, 0.295808030000000, 0.456596260000000 ] - [ 0.112168830000000, -3.085591470000000, -0.165421130000000 ] - [ 0.547686830000000, -0.385935610000000, -3.023118110000000 ]- # 12 (S) - [ -3.054955450000001, -0.295808030000000, -0.456596260000000 ] - [ -0.112168830000000, -3.085591470000000, -0.165421130000000 ] - [ -0.547686830000000, -0.385935610000000, -3.023118110000000 ]- # 13 (S) - [ -0.691362770000000, 0.132360430000000, 1.656631930000000 ] - [ 0.214803770000000, -1.938928640000000, 0.167948190000000 ] - [ 1.703519310000000, 0.126941180000000, -0.693504030000000 ]- # 14 (S) - 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[ -0.691362770000000, 0.132360430000000, -1.656631930000000 ] - [ 0.214803770000000, -1.938928640000000, -0.167948190000000 ] - [ -1.703519310000001, -0.126941180000000, -0.693504030000000 ]- # 20 (S) - [ -0.691362770000000, -0.132360430000000, 1.656631930000000 ] - [ -0.214803770000000, -1.938928640000000, -0.167948190000000 ] - [ 1.703519310000001, -0.126941180000000, -0.693504030000000 ]- # 21 (Th) - [ 5.447628870000000, 0.504519860000000, 0.018857850000000 ] - [ -0.239747160000000, 5.877247360000000, -0.172479430000000 ] - [ -0.025072530000000, 0.021155810000000, 5.433596210000000 ]- # 22 (Th) - [ 5.447628870000000, -0.504519860000000, -0.018857850000000 ] - [ 0.239747160000000, 5.877247360000000, -0.172479430000000 ] - [ 0.025072530000000, 0.021155810000000, 5.433596210000000 ]- # 23 (Th) - [ 5.447628870000000, 0.504519860000000, -0.018857850000000 ] - [ -0.239747160000000, 5.877247360000000, 0.172479430000000 ] - [ 0.025072530000000, -0.021155810000000, 5.433596210000000 ]- # 24 (Th) - [ 5.447628870000000, -0.504519860000000, 0.018857850000000 ] - [ 0.239747160000000, 5.877247360000000, 0.172479430000000 ] - [ -0.025072530000000, -0.021155810000000, 5.433596210000000 ]- # 25 (Th) - [ 5.447628870000000, 0.504519860000000, 0.018857850000000 ] - [ -0.239747160000000, 5.877247360000000, -0.172479430000000 ] - [ -0.025072530000000, 0.021155810000000, 5.433596210000000 ]- # 26 (Th) - [ 5.447628870000000, -0.504519860000000, -0.018857850000000 ] - [ 0.239747160000000, 5.877247360000000, -0.172479430000000 ] - [ 0.025072530000000, 0.021155810000000, 5.433596210000000 ]- # 27 (Th) - [ 5.447628870000000, 0.504519860000000, -0.018857850000000 ] - [ -0.239747160000000, 5.877247360000000, 0.172479430000000 ] - [ 0.025072530000000, -0.021155810000000, 5.433596210000000 ]- # 28 (Th) - [ 5.447628870000000, -0.504519860000000, 0.018857850000000 ] - [ 0.239747160000000, 5.877247360000000, 0.172479430000000 ] - [ -0.025072530000000, -0.021155810000000, 5.433596210000000 ]dielectric_constant: - 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