# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/003317ca-1abc-42ef-a970-34f22bc2358a/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 Ba2CuClO2 / R-3m (166) / materials id 551456](https://mdr.nims.go.jp/datasets/3f0ca620-eeda-4fce-a444-0e6b213fdbc3) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.000000000000000, -0.270390946480471, 0.035582511867073 ] # c*unit_cell: lattice: - [ 4.270485210000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.135242600000000, 3.698348680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.103693289999999 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.103082260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.230251070000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.436415600000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.563584400000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.769748930000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.896917740000000 ] mass: 15.999400 reduced_to: 2 - symbol: Cu # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.255127890000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.078205440000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.588461220000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.411538780000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.921794560000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.744872110000000 ] mass: 137.327000 reduced_to: 11 - 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symbol: O # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.230251070000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.230251070000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.230251070000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.230251070000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.436415600000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.436415600000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.436415600000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.436415600000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.563584400000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.563584400000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.563584400000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.563584400000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.769748930000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.769748930000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.769748930000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.769748930000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.896917740000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.896917740000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.896917740000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.896917740000000 ] mass: 15.999400 reduced_to: 5 - symbol: Cu # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 25 - symbol: Ba # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.255127890000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.255127890000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.255127890000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.255127890000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.078205440000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.078205440000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.078205440000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.078205440000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.588461220000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.588461220000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.588461220000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.588461220000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.411538780000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.411538780000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.411538780000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.411538780000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.921794560000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.921794560000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.921794560000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.921794560000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.744872110000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744872110000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.744872110000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.744872110000000 ] mass: 137.327000 reduced_to: 41 - symbol: Cl # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 35.453000 reduced_to: 61 - 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