# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc5f9e07-149b-402c-8efa-4a20607437a1/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 Cs3Sc2Cl9 / R-3c (167) / materials id 637194](https://mdr.nims.go.jp/datasets/69a3fd1a-79c7-47c3-ab3a-a7d3e95d68d9) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.289419096666673, 3.631197806666663, 6.008619933333327 ] # a - [ -6.289419093333326, 3.631197806666663, 6.008619933333327 ] # b - [ -0.000000003333327, -7.262395613333337, 6.008619933333327 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.588710770000002, 0.911289220000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.411289230000000, 0.088710780000001, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.588710770000000, 0.911289220000002, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.088710780000000, 0.750000000000001, 0.411289230000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.911289220000000, 0.250000000000002, 0.588710770000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.411289230000001, 0.088710780000000 ] mass: 132.905452 - symbol: Sc # 7 coordinates: [ 0.346518100000000, 0.346518100000001, 0.346518100000000 ] mass: 44.955912 - symbol: Sc # 8 coordinates: [ 0.846518100000000, 0.846518100000003, 0.846518100000000 ] mass: 44.955912 - symbol: Sc # 9 coordinates: [ 0.153481900000000, 0.153481900000000, 0.153481900000000 ] mass: 44.955912 - symbol: Sc # 10 coordinates: [ 0.653481900000000, 0.653481900000002, 0.653481900000000 ] mass: 44.955912 - symbol: Cl # 11 coordinates: [ 0.097699550000000, 0.402300450000001, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.250000000000000, 0.097699550000001, 0.402300450000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.259227850000000, 0.924892940000001, 0.087397260000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.575107050000000, 0.240772150000001, 0.412602740000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.587397260000000, 0.424892950000002, 0.759227850000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.924892940000000, 0.087397260000001, 0.259227850000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.402300450000000, 0.250000000000001, 0.097699550000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.075107060000000, 0.912602740000002, 0.740772150000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.087397260000000, 0.259227850000001, 0.924892940000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.597699550000000, 0.750000000000002, 0.902300450000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.902300450000000, 0.597699550000002, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.740772150000000, 0.075107060000002, 0.912602740000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.750000000000000, 0.902300450000002, 0.597699550000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.424892950000000, 0.759227850000002, 0.587397260000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.912602740000000, 0.740772150000002, 0.075107060000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.240772150000000, 0.412602740000001, 0.575107050000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.412602740000000, 0.575107050000001, 0.240772150000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.759227850000000, 0.587397260000002, 0.424892950000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.079498597954379, 0.045898536903767, 0.055475855859036 ] # a* - [ -0.079498597954379, 0.045898536976745, 0.055475855859037 ] # b* - [ 0.000000000000000, -0.091797073880512, 0.055475855859036 ] # c*unit_cell: lattice: - [ 12.578838190000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.289419090000000, 10.893593420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.025859799999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.672044110000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.994622560000000, 0.666666670000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.005377440000000, 0.333333330000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.672044110000000, 0.005377440000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.327955890000000, 0.994622560000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.333333330000000, 0.327955890000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.333333330000000, 0.005377440000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.661289220000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.672044110000000, 0.666666670000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.338710780000000, 0.338710780000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.994622560000000, 0.327955890000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.000000000000000, 0.661289220000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.338710780000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.327955890000000, 0.333333330000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 15 coordinates: [ 0.338710780000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.005377440000000, 0.672044110000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 17 coordinates: [ 0.661289220000000, 0.661289220000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.666666670000000, 0.994622560000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 6 - symbol: Sc # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.346518100000000 ] mass: 44.955912 reduced_to: 19 - symbol: Sc # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.846518100000000 ] mass: 44.955912 reduced_to: 20 - symbol: Sc # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153481900000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.653481900000000 ] mass: 44.955912 reduced_to: 22 - symbol: Sc # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.679851440000000 ] mass: 44.955912 reduced_to: 19 - 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symbol: Cl # 78 coordinates: [ 0.497944830000000, 0.330224570000000, 0.242827320000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 79 coordinates: [ 0.333333330000000, 0.818967110000000, 0.416666670000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 80 coordinates: [ 0.167720260000000, 0.669775430000000, 0.257172680000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 81 coordinates: [ 0.669775430000000, 0.167720260000000, 0.242827320000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 82 coordinates: [ 0.164611500000000, 0.501053590000000, 0.076160650000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 83 coordinates: [ 0.336442090000000, 0.835388500000000, 0.076160650000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 84 coordinates: [ 0.502055170000000, 0.832279740000000, 0.257172680000000 ] mass: 35.453000 reduced_to: 48supercell: lattice: - [ 12.578838190000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.289419090000000, 10.893593420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.025859799999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.672044110000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.994622560000000, 0.666666670000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.005377440000000, 0.333333330000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.672044110000000, 0.005377440000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.327955890000000, 0.994622560000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.333333330000000, 0.327955890000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.333333330000000, 0.005377440000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.661289220000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.672044110000000, 0.666666670000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.338710780000000, 0.338710780000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.994622560000000, 0.327955890000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.000000000000000, 0.661289220000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.338710780000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.327955890000000, 0.333333330000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 15 coordinates: [ 0.338710780000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.005377440000000, 0.672044110000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 17 coordinates: [ 0.661289220000000, 0.661289220000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.666666670000000, 0.994622560000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 6 - symbol: Sc # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.346518100000000 ] mass: 44.955912 reduced_to: 19 - symbol: Sc # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.846518100000000 ] mass: 44.955912 reduced_to: 20 - symbol: Sc # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153481900000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.653481900000000 ] mass: 44.955912 reduced_to: 22 - symbol: Sc # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.679851440000000 ] mass: 44.955912 reduced_to: 19 - symbol: Sc # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.179851440000000 ] mass: 44.955912 reduced_to: 20 - symbol: Sc # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.486815230000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.986815230000000 ] mass: 44.955912 reduced_to: 22 - symbol: Sc # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.013184770000000 ] mass: 44.955912 reduced_to: 19 - symbol: Sc # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.513184770000000 ] mass: 44.955912 reduced_to: 20 - symbol: Sc # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.820148560000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.320148560000000 ] mass: 44.955912 reduced_to: 22 - symbol: Cl # 31 coordinates: [ 0.847699550000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.000000000000000, 0.847699550000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.835388500000000, 0.336442090000000, 0.423839350000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.165613070000000, 0.996891240000000, 0.409493980000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.996891240000000, 0.831278170000000, 0.590506020000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.501053590000000, 0.164611500000000, 0.423839350000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.152300450000000, 0.152300450000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.498946410000000, 0.835388500000000, 0.576160650000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.663557910000000, 0.498946410000000, 0.423839350000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.847699550000000, 0.847699550000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.152300450000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.164611500000000, 0.663557910000000, 0.576160650000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.000000000000000, 0.152300450000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.834386930000000, 0.003108760000000, 0.590506020000000 ] mass: 35.453000 reduced_to: 44 - 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