# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/92800331-78c1-44c9-a72b-0c505972943f/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 Li3ScN2 / Ia-3 (206) / materials id 542435](https://mdr.nims.go.jp/datasets/8f572f02-de29-472a-ab10-9cc4c46955c1) ## 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: "Ia-3" number: 206 Hall_symbol: "-I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Li # 9 coordinates: [ 0.225950730000000, 0.764164560000000, 0.267463070000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.232536930000000, 0.996701490000000, 0.958487660000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.541512340000000, 0.538213830000000, 0.274049270000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.267463070000000, 0.225950730000000, 0.764164560000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.764164560000000, 0.267463070000000, 0.225950730000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.961786170000000, 0.503298510000000, 0.735835440000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.958487660000000, 0.232536930000000, 0.996701490000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.735835440000000, 0.961786170000000, 0.503298510000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.538213830000000, 0.274049270000000, 0.541512340000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.503298510000000, 0.735835440000000, 0.961786170000000 ] mass: 6.941000 - 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symbol: N # 96 coordinates: [ 0.987123270000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 80supercell: lattice: - [ 9.945220689999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.945220689999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.945220689999999 ] # c points: - symbol: Sc # 1 coordinates: [ 0.871691030000000, 0.371691030000000, 0.128308970000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.628308970000000, 0.628308970000000, 0.628308970000000 ] mass: 44.955912 reduced_to: 2 - symbol: Sc # 3 coordinates: [ 0.628308970000000, 0.371691030000000, 0.871691030000000 ] mass: 44.955912 reduced_to: 3 - symbol: Sc # 4 coordinates: [ 0.871691030000000, 0.628308970000000, 0.371691030000000 ] mass: 44.955912 reduced_to: 4 - symbol: Sc # 5 coordinates: [ 0.128308970000000, 0.628308970000000, 0.871691030000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.371691030000000, 0.371691030000000, 0.371691030000000 ] mass: 44.955912 reduced_to: 6 - 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