# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/53d75c02-c106-428c-997e-5174f20fcd7d/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 CsDyS2 / R-3m (166) / materials id 9086](https://mdr.nims.go.jp/datasets/5ce4c26d-d942-4441-800a-0d86a5d137e6) ## 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.016654753333335, 1.164316163333332, 7.929547909999992 ] # a - [ -2.016654756666665, 1.164316163333332, 7.929547909999992 ] # b - [ 0.000000003333336, -2.328632326666668, 7.929547909999992 ] # c points: - symbol: S # 1 coordinates: [ 0.772207340000000, 0.772207330000000, 0.772207340000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.227792670000000, 0.227792670000001, 0.227792670000000 ] mass: 32.065000 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Dy # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 162.500000 reciprocal_lattice: # without 2pi - [ 0.247935348755320, 0.143145540986686, 0.042036864789349 ] # a* - [ -0.247935348755320, 0.143145540276869, 0.042036864789349 ] # b* - [ -0.000000000000000, -0.286291081263555, 0.042036864789349 ] # c*unit_cell: lattice: - [ 4.033309510000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.016654760000000, 3.492948490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.788643730000000 ] # c points: - symbol: S # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.105540670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.227792670000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.438874000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.561126000000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.772207330000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.894459330000000 ] mass: 32.065000 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 7 - symbol: Dy # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 162.500000 reduced_to: 10supercell: lattice: - [ 12.099928530000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.049964280000001, 10.478845470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.788643730000000 ] # c points: - symbol: S # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.105540670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.105540670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.105540670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.105540670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.105540670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.105540670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.105540670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.105540670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.105540670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.227792670000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.227792670000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.227792670000000 ] mass: 32.065000 reduced_to: 10 - 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symbol: S # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.772207330000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.772207330000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.772207330000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.772207330000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.772207330000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.772207330000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.894459330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.894459330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.894459330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.894459330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.894459330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.894459330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.894459330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.894459330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.894459330000000 ] mass: 32.065000 reduced_to: 10 - symbol: Cs # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Dy # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 162.500000 reduced_to: 82born_effective_charge:- # 1 (S) - [ -2.785400340000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.785400340000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.127982020000000 ]- # 2 (S) - [ -2.785400340000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.785400340000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.127982020000000 ]- # 3 (Cs) - [ 1.128466390000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.128466390000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.242970350000000 ]- # 4 (Dy) - [ 4.442334290000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.442334290000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.012993690000000 ]dielectric_constant: - [ 5.685428770000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.685428770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.811339330000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0533537300000000, -0.0003706400000000, -0.0003773700000000 ] - [ 0.0056208100000000, -0.0006556500000000, 0.0002407200000000 ] - [ 0.0055788800000000, 0.0006475500000000, -0.0002046700000000 ] - 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