# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bf08cde-9ee3-4245-bc54-26b430b4c5bd/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 Li2CN2 / I4/mmm (139) / materials id 9610](https://mdr.nims.go.jp/datasets/af4a8bcc-aa26-4179-943c-a722eb55b6ac) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.825968335000000, 1.825968335000000, 4.346762990000000 ] # a - [ 1.825968335000000, -1.825968335000000, 4.346762990000000 ] # b - [ 1.825968335000000, 1.825968335000000, -4.346762990000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 - symbol: N # 4 coordinates: [ 0.142055220000000, 0.142055220000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.857944780000000, 0.857944780000000, 0.000000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.273827311468684, 0.115028125791602 ] # a* - [ 0.273827311468684, 0.000000000000000, 0.115028125791602 ] # b* - [ 0.273827311468684, 0.273827311468684, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.651936670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.651936670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.693525980000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142055220000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.357944780000000 ] mass: 14.006700 reduced_to: 8 - 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