# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4c96ed94-7633-4d89-aaf6-59d780da47b8/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 Li3N / P6/mmm (191) / materials id 2251](https://mdr.nims.go.jp/datasets/68608b7d-8a12-4b8f-9d83-93de275e7c2e) ## 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: "P6/mmm" number: 191 Hall_symbol: "-P 6 2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.603897560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.801948780000000, 3.121066840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.842827260000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 6.941000 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.277477365366623, 0.160201631567749, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.320403263135499, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.260225071891470 ] # c*unit_cell: lattice: - [ 3.603897560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.801948780000000, 3.121066840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.842827260000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 4supercell: lattice: - [ 10.811692680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.405846340000000, 9.363200519999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.528481780000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - 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symbol: Li # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - 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