# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/690e9f58-c890-48f0-a2f3-4e787f15753d/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 555858](https://mdr.nims.go.jp/datasets/7c3b6aff-4bb8-4b98-a89f-b91f9fd40d28) ## 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: - [ 1.893008423333335, 1.092928919999999, 30.933908223333301 ] # a - [ -1.893008416666665, 1.092928919999999, 30.933908223333301 ] # b - [ -0.000000006666665, -2.185857840000001, 30.933908223333301 ] # c points: - symbol: Zn # 1 coordinates: [ 0.899975610000000, 0.899975600000001, 0.899975610000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.199949620000000, 0.199949620000001, 0.199949620000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.100002120000000, 0.100002120000000, 0.100002120000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.633310970000000, 0.633310980000001, 0.633310970000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.700045130000000, 0.700045120000000, 0.700045130000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.799987380000000, 0.799987370000000, 0.799987380000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.499973190000000, 0.499973200000001, 0.499973190000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.000006650000000, 0.000006640000001, 0.000006650000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.400018750000000, 0.400018760000000, 0.400018750000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.266676440000000, 0.266676440000001, 0.266676440000000 ] mass: 65.380000 - symbol: S # 11 coordinates: [ 0.224931080000000, 0.224931080000001, 0.224931080000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.725020590000000, 0.725020580000000, 0.725020590000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.524956680000000, 0.524956690000001, 0.524956680000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.425003440000000, 0.425003450000000, 0.425003440000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.824973760000000, 0.824973750000000, 0.824973760000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.925002910000000, 0.925002900000001, 0.925002910000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.658293370000000, 0.658293380000001, 0.658293370000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.291649660000000, 0.291649660000001, 0.291649660000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.124987400000000, 0.124987400000000, 0.124987400000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.025035280000000, 0.025035280000000, 0.025035280000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264129834139882, 0.152495430156825, 0.010775661805381 ] # a* - [ -0.264129834139882, 0.152495431767968, 0.010775661805381 ] # b* - [ -0.000000000000000, -0.304990861924793, 0.010775661805381 ] # c*unit_cell: lattice: - [ 3.786016840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893008410000000, 3.278786760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 92.801724669999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.233308940000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.199949620000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100002120000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.299977640000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.033378460000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.133320710000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166639860000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333339980000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.066685420000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.266676440000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.566642270000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.533282950000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.433335450000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.633310970000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.366711790000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.466654040000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499973190000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666673310000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400018750000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.600009770000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.899975600000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.866616290000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.766668790000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.966644300000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.700045120000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.799987370000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833306530000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000006640000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.733352090000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.933343110000000 ] mass: 65.380000 reduced_to: 10 - symbol: S # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.224931080000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.058353920000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.191623350000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.091670110000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.158307090000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.258336240000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.324960040000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.291649660000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.124987400000000 ] mass: 32.065000 reduced_to: 39 - 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symbol: S # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458320730000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.358368620000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.891597740000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.725020590000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.858290020000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.758336780000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.824973760000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.925002910000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.991626700000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.958316320000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.791654060000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 60 coordinates: [ 0.333333330000000, 0.666666670000000, 0.691701950000000 ] mass: 32.065000 reduced_to: 40supercell: lattice: - [ 3.786016840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893008410000000, 3.278786760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 92.801724669999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.233308940000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.199949620000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100002120000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.299977640000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.033378460000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.133320710000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166639860000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333339980000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.066685420000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.266676440000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.566642270000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.533282950000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.433335450000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.633310970000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.366711790000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.466654040000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499973190000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666673310000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400018750000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.600009770000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.899975600000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.866616290000000 ] mass: 65.380000 reduced_to: 2 - 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