# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/53bfb55b-2115-4e7e-976b-92b1e5ec2e57/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 LiDyS2 / R-3m (166) / materials id 15789](https://mdr.nims.go.jp/datasets/73a341d1-7e72-4a52-b8bb-ea9cec1358cd) ## 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: - [ 1.930485486666668, 1.114566316666665, 6.063989249999993 ] # a - [ -1.930485493333331, 1.114566316666665, 6.063989249999993 ] # b - [ 0.000000006666669, -2.229132633333334, 6.063989249999993 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 6.941000 - symbol: S # 2 coordinates: [ 0.750894210000000, 0.750894200000000, 0.750894210000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.249105790000000, 0.249105790000001, 0.249105790000000 ] mass: 32.065000 - symbol: Dy # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reciprocal_lattice: # without 2pi - [ 0.259002205709404, 0.149534994049037, 0.054969314685598 ] # a* - [ -0.259002205709404, 0.149534992499842, 0.054969314685598 ] # b* - [ 0.000000000000000, -0.299069986548879, 0.054969314685598 ] # c*unit_cell: lattice: - [ 3.860970980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.930485500000000, 3.343698950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.191967750000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.084227540000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249105790000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.417560870000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.582439130000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750894210000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.915772460000000 ] mass: 32.065000 reduced_to: 5 - symbol: Dy # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 162.500000 reduced_to: 10supercell: lattice: - [ 11.582912940000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.791456500000001, 10.031096849999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.191967750000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.084227540000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.084227540000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.084227540000000 ] mass: 32.065000 reduced_to: 28 - 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symbol: S # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.417560870000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.417560870000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.417560870000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.417560870000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.417560870000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.417560870000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.582439130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.582439130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.582439130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.582439130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.582439130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.582439130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.582439130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.582439130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.582439130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750894210000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750894210000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750894210000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750894210000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750894210000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750894210000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750894210000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750894210000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750894210000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.915772460000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.915772460000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.915772460000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.915772460000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.915772460000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.915772460000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.915772460000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.915772460000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.915772460000000 ] mass: 32.065000 reduced_to: 37 - symbol: Dy # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 162.500000 reduced_to: 82 - symbol: Dy # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 162.500000 reduced_to: 82born_effective_charge:- # 1 (Li) - [ 1.232157090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.232157080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.645850740000000 ]- # 2 (S) - [ -2.828133540000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.828133540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.050424500000000 ]- # 3 (S) - [ -2.828133540000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.828133540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.050424500000000 ]- # 4 (Dy) - [ 4.424109990000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.424109990000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.454998270000000 ]dielectric_constant: - [ 6.933434980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.933434970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.517209180000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0103846300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012556700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012456600000000, 0.0000000000000000, 0.0000000000000000 ] - 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