# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c3fb71c-24e6-4d85-9a8d-a2284976e069/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 556468](https://mdr.nims.go.jp/datasets/9bccb1ab-5390-4837-8a9a-33f89d19abc9) ## 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: - [ 1.892851636666668, 1.092838406666665, 24.751902826666640 ] # a - [ -1.892851643333331, 1.092838406666665, 24.751902826666640 ] # b - [ 0.000000006666669, -2.185676813333334, 24.751902826666640 ] # c points: - symbol: Zn # 1 coordinates: [ 0.291698800000000, 0.291698800000001, 0.291698800000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.708368080000000, 0.708368070000000, 0.708368080000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.416672690000000, 0.416672700000000, 0.416672690000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.541641440000000, 0.541641450000001, 0.541641440000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.000076840000000, 0.000076840000000, 0.000076840000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.833279120000000, 0.833279110000000, 0.833279120000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.916682500000000, 0.916682490000001, 0.916682500000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.124977410000000, 0.124977410000000, 0.124977410000000 ] mass: 65.380000 - symbol: S # 9 coordinates: [ 0.572922740000000, 0.572922750000001, 0.572922740000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.156202200000000, 0.156202200000000, 0.156202200000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.739592770000000, 0.739592760000000, 0.739592770000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.864500920000000, 0.864500910000001, 0.864500920000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.447897550000000, 0.447897560000000, 0.447897550000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.322980270000000, 0.322980270000001, 0.322980270000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.031288950000000, 0.031288950000000, 0.031288950000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.947891710000000, 0.947891700000001, 0.947891710000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264151711330107, 0.152508062061556, 0.013466978101345 ] # a* - [ -0.264151711330107, 0.152508060450146, 0.013466978101345 ] # b* - [ -0.000000000000000, -0.305016122511702, 0.013466978101345 ] # c*unit_cell: lattice: - [ 3.785703280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892851650000000, 3.278515220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 74.255708479999996 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.291698800000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.041701410000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083339360000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.208308110000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000076840000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166612450000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250015830000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.124977410000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625032140000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375034740000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416672690000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.541641450000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333410170000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499945780000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583349170000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458310740000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.958365470000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.708368070000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750006020000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874974780000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666743500000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833279110000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916682500000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.791644080000000 ] mass: 65.380000 reduced_to: 8 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.239589410000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156202200000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.072926100000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.197834250000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.114564220000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.322980270000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.031288950000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.281225040000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.572922740000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.489535540000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.406259440000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.531167590000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.447897560000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.656313600000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.364622290000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.614558380000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.906256070000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.822868870000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.739592770000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.864500920000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.781230890000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.989646930000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.697955620000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.947891710000000 ] mass: 32.065000 reduced_to: 32supercell: lattice: - [ 3.785703280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892851650000000, 3.278515220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 74.255708479999996 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.291698800000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.041701410000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083339360000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.208308110000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000076840000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166612450000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250015830000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.124977410000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625032140000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375034740000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416672690000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.541641450000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333410170000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499945780000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583349170000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458310740000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.958365470000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.708368070000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750006020000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874974780000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666743500000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833279110000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916682500000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.791644080000000 ] mass: 65.380000 reduced_to: 8 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.239589410000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156202200000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.072926100000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.197834250000000 ] mass: 32.065000 reduced_to: 28 - 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