# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9fdd1634-8216-4791-8688-e9519faba10c/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 ZrSnS3 / Pnma (62) / materials id 17324](https://mdr.nims.go.jp/datasets/16b4090e-62c8-4696-a425-6891ae8c4e73) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.216846150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.696886000000000, 0.000000000000000 ] # b - 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symbol: Sn # 99 coordinates: [ 0.480079675000000, 0.583333333333333, 0.668292360000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 100 coordinates: [ 0.980079675000000, 0.583333333333333, 0.668292360000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 101 coordinates: [ 0.480079675000000, 0.916666666666667, 0.668292360000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 102 coordinates: [ 0.980079675000000, 0.916666666666667, 0.668292360000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 103 coordinates: [ 0.019920325000000, 0.083333333333333, 0.331707640000000 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 104 coordinates: [ 0.519920325000000, 0.083333333333333, 0.331707640000000 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 105 coordinates: [ 0.019920325000000, 0.416666666666667, 0.331707640000000 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 106 coordinates: [ 0.519920325000000, 0.416666666666667, 0.331707640000000 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 107 coordinates: [ 0.019920325000000, 0.750000000000000, 0.331707640000000 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 108 coordinates: [ 0.519920325000000, 0.750000000000000, 0.331707640000000 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 109 coordinates: [ 0.230079675000000, 0.250000000000000, 0.831707640000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 110 coordinates: [ 0.730079675000000, 0.250000000000000, 0.831707640000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 111 coordinates: [ 0.230079675000000, 0.583333333333333, 0.831707640000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 112 coordinates: [ 0.730079675000000, 0.583333333333333, 0.831707640000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 113 coordinates: [ 0.230079675000000, 0.916666666666667, 0.831707640000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 114 coordinates: [ 0.730079675000000, 0.916666666666667, 0.831707640000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 115 coordinates: [ 0.269920325000000, 0.083333333333333, 0.168292360000000 ] mass: 118.710000 reduced_to: 115 - 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