# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3bd33f2-0f3f-4c07-b1f2-5b3c33721ae0/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 NaSn2Cl5 / Pnnm (58) / materials id 28947](https://mdr.nims.go.jp/datasets/d58fbb5f-e7de-44c4-a09e-0173f0fe2afc) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.069759240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.905446160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.511405800000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.253225530000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.246774470000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.746774470000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.753225530000000 ] mass: 22.989769 - symbol: Cl # 5 coordinates: [ 0.162522290000000, 0.605692550000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.711317570000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.788682430000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.288682430000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.211317570000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.837477710000000, 0.394307450000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.337477710000000, 0.105692550000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.169718700000000, 0.292596540000000, 0.725069120000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.830281300000000, 0.707403460000000, 0.274930880000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.330281300000000, 0.792596540000000, 0.225069120000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.169718700000000, 0.292596540000000, 0.274930880000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.669718700000000, 0.207403460000000, 0.225069120000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.830281300000000, 0.707403460000000, 0.725069120000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.669718700000000, 0.207403460000000, 0.774930880000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.684674230000000, 0.929936880000000, 0.500000000000000 ] mass: 35.453000 - 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symbol: Sn # 30 coordinates: [ 0.532794590000000, 0.327499220000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 30 - symbol: Sn # 31 coordinates: [ 0.032794590000000, 0.172500780000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 32 coordinates: [ 0.467205410000000, 0.672500780000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 32supercell: lattice: - [ 16.139518480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.905446160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.022811600000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.126612765000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.126612765000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.626612765000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.626612765000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.123387235000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.123387235000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.623387235000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.623387235000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.373387235000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.373387235000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.873387235000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.873387235000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.376612765000000 ] mass: 22.989769 reduced_to: 13 - 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