# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/04f01f2e-8c01-405b-9213-3d7a762942b8/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 Dy2SO2 / P6_3/mmc (194) / materials id 768175](https://mdr.nims.go.jp/datasets/63251840-900e-49ca-a562-a0afd15bb9a1) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.748976380000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.874488190000000, 3.246708780000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.435303320000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.266739477297000, 0.154002109175927, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.308004218351854, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.075810779015668 ] # c*unit_cell: lattice: - [ 3.748976380000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.874488190000000, 3.246708780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.190736370000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107981740000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.392018260000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607981740000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.892018260000000 ] mass: 162.500000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.935303320000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.564696680000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.064696680000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.435303320000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 11.246929140000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.623464570000000, 9.740126340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.190736370000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.107981740000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.107981740000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.107981740000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.107981740000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.107981740000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.107981740000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.107981740000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.107981740000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.107981740000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.392018260000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.392018260000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.392018260000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.392018260000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.392018260000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.392018260000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.392018260000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.392018260000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.392018260000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.607981740000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.607981740000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.607981740000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.607981740000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.607981740000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.607981740000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.607981740000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.607981740000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.607981740000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.892018260000000 ] mass: 162.500000 reduced_to: 28 - symbol: Dy # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.892018260000000 ] mass: 162.500000 reduced_to: 28 - symbol: Dy # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.892018260000000 ] mass: 162.500000 reduced_to: 28 - symbol: Dy # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.892018260000000 ] mass: 162.500000 reduced_to: 28 - symbol: Dy # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.892018260000000 ] mass: 162.500000 reduced_to: 28 - symbol: Dy # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.892018260000000 ] mass: 162.500000 reduced_to: 28 - symbol: Dy # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.892018260000000 ] mass: 162.500000 reduced_to: 28 - symbol: Dy # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.892018260000000 ] mass: 162.500000 reduced_to: 28 - symbol: Dy # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.892018260000000 ] mass: 162.500000 reduced_to: 28 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: O # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.935303320000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.935303320000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.935303320000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.935303320000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.935303320000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.935303320000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.935303320000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.935303320000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.935303320000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.564696680000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.564696680000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.564696680000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.564696680000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.564696680000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.564696680000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.564696680000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.564696680000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.564696680000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.064696680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.064696680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.064696680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.064696680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.064696680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.064696680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.064696680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.064696680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.064696680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.435303320000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.435303320000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.435303320000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.435303320000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.435303320000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.435303320000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.435303320000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.435303320000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.435303320000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Dy) - [ 3.704823460000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.704823460000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.874795930000000 ]- # 2 (Dy) - [ 3.704823460000001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.704823460000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.874795930000000 ]- # 3 (Dy) - [ 3.704823460000001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.704823460000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.874795930000000 ]- # 4 (Dy) - [ 3.704823460000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.704823460000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.874795930000000 ]- # 5 (S) - [ -2.108889220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.108889220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.293745200000000 ]- # 6 (S) - [ -2.108889220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.108889220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.293745200000000 ]- # 7 (O) - [ -2.650378850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.650378850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.727923330000000 ]- # 8 (O) - [ -2.650378850000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.650378850000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.727923330000000 ]- # 9 (O) - [ -2.650378850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.650378850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.727923330000000 ]- # 10 (O) - [ -2.650378850000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.650378850000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.727923330000000 ]dielectric_constant: - [ 5.330706610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.330706610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.243469870000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1458575400000000, 0.0009448800000000, 0.0005721800000000 ] - [ 0.0249312800000000, 0.0033090700000000, 0.0014427700000000 ] - [ 0.0246185700000000, -0.0032905500000000, -0.0014386600000000 ] - [ 0.0002843300000000, -0.0108731800000000, 0.0023970000000000 ] - [ 0.0001585500000000, 0.0108797100000000, -0.0024432000000000 ] - [ 0.0029727700000000, 0.0000035100000000, 0.0000001200000000 ] - [ 0.0002244400000000, -0.0175304000000000, 0.0038582100000000 ] - [ 0.0029746600000000, -0.0000150200000000, -0.0000043100000000 ] - [ 0.0002165500000000, 0.0174185300000000, -0.0038623900000000 ] - [ -0.0098903500000000, -0.0000019000000000, -0.0000175200000000 ] - [ 0.0045107200000000, -0.0019127800000000, 0.0035707600000000 ] - [ 0.0045063400000000, 0.0019259100000000, -0.0035560700000000 ] - 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