# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/919bd817-2277-4711-8892-fac3093ef707/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 Dy2SeO2 / P-3m1 (164) / materials id 769284](https://mdr.nims.go.jp/datasets/c726cba4-11c0-423e-984d-7f40288850f2) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.795656339999999, 0.000000000000000, 0.000000000000000 ] # a - [ -1.897828170000000, 3.287134819999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.738834700000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.709407180000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.290592820000000 ] mass: 162.500000 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.374150130000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625849870000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.263459046453083, 0.152108151134489, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304216302268977, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.148393608764435 ] # c*unit_cell: lattice: - [ 3.795656340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.897828170000000, 3.287134820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.738834700000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.709407180000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.290592820000000 ] mass: 162.500000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.374150130000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625849870000000 ] mass: 15.999400 reduced_to: 5supercell: lattice: - [ 11.386969019999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.693484509999999, 9.861404459999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.477669400000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.354703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.354703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.354703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.354703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.354703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.354703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.354703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.354703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.354703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.854703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.854703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.854703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.854703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.854703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.854703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.854703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.854703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.854703590000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.145296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.145296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.145296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.145296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.145296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.145296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.145296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.145296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.145296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.645296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.645296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.645296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.645296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.645296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.645296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.645296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.645296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.645296410000000 ] mass: 162.500000 reduced_to: 19 - symbol: Se # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: O # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.187075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.187075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.187075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.187075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.187075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.187075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.187075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.187075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.187075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.687075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.687075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.687075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.687075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.687075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.687075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.687075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.687075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.687075065000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.312924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.312924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.312924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.312924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.312924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.312924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.312924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.312924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.312924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.812924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.812924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.812924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.812924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.812924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.812924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.812924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.812924935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.812924935000000 ] mass: 15.999400 reduced_to: 73born_effective_charge:- # 1 (Dy) - [ 3.707873210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.707873210000000, 0.000000000000000 ] - 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