# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ffc6329-8af1-4833-8c92-5dee47492e6d/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 Na4SnO3 / Cc (9) / materials id 28261](https://mdr.nims.go.jp/datasets/08623357-b6ba-4313-98ca-c19e658fd7fd) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Na # 9 coordinates: [ 0.600847840000000, 0.316726800000000, 0.305753650000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.316726800000000, 0.600847840000000, 0.805753650000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.754815330000000, 0.262160270000000, 0.752090210000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.262160270000000, 0.754815330000000, 0.252090210000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.049478310000000, 0.962502390000000, 0.280275520000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.454840880000000, 0.523170200000000, 0.247192010000000 ] mass: 22.989769 - symbol: Sn # 15 coordinates: [ 0.867342400000000, 0.154238560000000, 0.250814950000000 ] mass: 118.710000 - symbol: Sn # 16 coordinates: [ 0.154238560000000, 0.867342400000000, 0.750814950000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.172187418830893, -0.060149808704541, 0.062685015266785 ] # a* - [ 0.172187418830893, 0.060149808704541, 0.062685015266785 ] # b* - 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symbol: Na # 90 coordinates: [ 0.729393660000000, 0.857939480000000, 0.152876825000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 91 coordinates: [ 0.229393660000000, 0.857939480000000, 0.652876825000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 92 coordinates: [ 0.729393660000000, 0.857939480000000, 0.652876825000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 93 coordinates: [ 0.479393660000000, 0.642060520000000, 0.402876825000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 94 coordinates: [ 0.979393660000000, 0.642060520000000, 0.402876825000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 95 coordinates: [ 0.479393660000000, 0.642060520000000, 0.902876825000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 96 coordinates: [ 0.979393660000000, 0.642060520000000, 0.902876825000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 97 coordinates: [ 0.254243900000000, 0.753672470000000, 0.376045105000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 98 coordinates: [ 0.754243900000000, 0.753672470000000, 0.376045105000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 99 coordinates: [ 0.254243900000000, 0.753672470000000, 0.876045105000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 100 coordinates: [ 0.754243900000000, 0.753672470000000, 0.876045105000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 101 coordinates: [ 0.004243900000000, 0.746327530000000, 0.126045105000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 102 coordinates: [ 0.504243900000000, 0.746327530000000, 0.126045105000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 103 coordinates: [ 0.004243900000000, 0.746327530000000, 0.626045105000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 104 coordinates: [ 0.504243900000000, 0.746327530000000, 0.626045105000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 105 coordinates: [ 0.002995175000000, 0.956512040000000, 0.140137760000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 106 coordinates: [ 0.502995175000000, 0.956512040000000, 0.140137760000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 107 coordinates: [ 0.002995175000000, 0.956512040000000, 0.640137760000000 ] mass: 22.989769 reduced_to: 73 - 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