# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/28bfb8fd-4f4c-4484-bd0f-83b76642dd41/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 ZnS / R3m (160) / materials id 556105](https://mdr.nims.go.jp/datasets/1214ea0a-69d5-4657-9fde-3382a03f4fcb) ## 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: "R3m" number: 160 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.892991806666669, 1.092919329999999, 30.933586896666636 ] # a - [ -1.892991803333331, 1.092919329999999, 30.933586896666636 ] # b - [ -0.000000003333332, -2.185838660000001, 30.933586896666636 ] # c points: - symbol: Zn # 1 coordinates: [ 0.366437300000000, 0.366437310000000, 0.366437300000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.933066440000000, 0.933066430000001, 0.933066440000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.533116200000000, 0.533116210000001, 0.533116200000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.099736280000000, 0.099736280000000, 0.099736280000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.633091560000000, 0.633091570000001, 0.633091560000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.466381550000000, 0.466381560000000, 0.466381550000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.999799770000000, 0.999799760000001, 0.999799770000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.233086320000000, 0.233086320000001, 0.233086320000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.833077490000000, 0.833077480000000, 0.833077490000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.733086100000000, 0.733086090000000, 0.733086100000000 ] mass: 65.380000 - symbol: S # 11 coordinates: [ 0.258070760000000, 0.258070760000001, 0.258070760000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.124720150000000, 0.124720150000000, 0.124720150000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.391421820000000, 0.391421830000000, 0.391421820000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.858106490000000, 0.858106480000000, 0.858106490000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.491364070000000, 0.491364080000000, 0.491364070000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.658121800000000, 0.658121810000001, 0.658121800000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.958047240000000, 0.958047230000001, 0.958047240000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.558089980000000, 0.558089990000001, 0.558089980000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.024773500000000, 0.024773500000000, 0.024773500000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.758071170000000, 0.758071160000000, 0.758071170000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264132152436867, 0.152496768655786, 0.010775773738973 ] # a* - [ -0.264132152436867, 0.152496769461372, 0.010775773738973 ] # b* - [ -0.000000000000000, -0.304993538117158, 0.010775773738973 ] # c*unit_cell: lattice: - [ 3.785983610000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892991800000000, 3.278757990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 92.800760690000004 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.033103970000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.266399770000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.199782870000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.099736280000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.299758230000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.133048220000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333133100000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.233086320000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166410820000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.066419430000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.366437310000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.599733110000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.533116210000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.433069610000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.633091560000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.466381550000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666466430000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.566419650000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499744150000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.399752770000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.699770640000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.933066440000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.866449540000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.766402940000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.966424900000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.799714880000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999799760000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.899752990000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833077490000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.733086100000000 ] mass: 65.380000 reduced_to: 10 - symbol: S # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.258070760000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.124720150000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.058088490000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.191439820000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.158030740000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.324788470000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.291380570000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.224756650000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.024773500000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.091404500000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.591404100000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458053480000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.391421820000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524773150000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.491364070000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.658121800000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624713900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.558089990000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.358106830000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.424737840000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.924737430000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.791386810000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.724755160000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.858106480000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.824697400000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.991455140000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.958047230000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 58 coordinates: [ 0.666666670000000, 0.333333330000000, 0.891423320000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.691440170000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758071170000000 ] mass: 32.065000 reduced_to: 40supercell: lattice: - [ 3.785983610000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892991800000000, 3.278757990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 92.800760690000004 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.033103970000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.266399770000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.199782870000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.099736280000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.299758230000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.133048220000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333133100000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.233086320000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166410820000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.066419430000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.366437310000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.599733110000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.533116210000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.433069610000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.633091560000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.466381550000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666466430000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.566419650000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499744150000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.399752770000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.699770640000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.933066440000000 ] mass: 65.380000 reduced_to: 2 - 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