# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aaeccee5-3b1d-48f4-8097-8465747a3c41/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 Sr2LiCBr3N2 / Fd-3m (227) / materials id 569782](https://mdr.nims.go.jp/datasets/9d86faf3-3ac7-43fd-bd87-354b06c37d97) ## 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: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 7.245984335000000, 7.245984335000000 ] # a - [ 7.245984335000000, 0.000000000000000, 7.245984335000000 ] # b - [ 7.245984335000000, 7.245984335000000, 0.000000000000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.459099840000000, 0.846966720000000, 0.846966720000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.790900160000000, 0.403033280000000, 0.403033280000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.403033280000000, 0.403033280000000, 0.790900160000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.846966720000000, 0.846966720000000, 0.846966720000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.403033280000000, 0.403033280000000, 0.403033280000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.403033280000000, 0.790900160000000, 0.403033280000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.846966720000000, 0.846966720000000, 0.459099840000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.846966720000000, 0.459099840000000, 0.846966720000000 ] mass: 87.620000 - symbol: Li # 9 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 - symbol: C # 13 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 12.010700 - symbol: C # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 12.010700 - symbol: C # 15 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 12.010700 - symbol: C # 16 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 12.010700 - symbol: Br # 17 coordinates: [ 0.196159020000000, 0.803840980000000, 0.196159020000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.446159020000000, 0.053840980000000, 0.446159020000000 ] mass: 79.904000 - 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symbol: N # 29 coordinates: [ 0.977838030000000, 0.674053990000000, 0.674053990000000 ] mass: 14.006700 - symbol: N # 30 coordinates: [ 0.575946010000000, 0.575946010000000, 0.575946010000000 ] mass: 14.006700 - symbol: N # 31 coordinates: [ 0.575946010000000, 0.272161970000000, 0.575946010000000 ] mass: 14.006700 - symbol: N # 32 coordinates: [ 0.674053990000000, 0.674053990000000, 0.977838030000000 ] mass: 14.006700 - symbol: N # 33 coordinates: [ 0.674053990000000, 0.977838030000000, 0.674053990000000 ] mass: 14.006700 - symbol: N # 34 coordinates: [ 0.272161970000000, 0.575946010000000, 0.575946010000000 ] mass: 14.006700 - symbol: N # 35 coordinates: [ 0.674053990000000, 0.674053990000000, 0.674053990000000 ] mass: 14.006700 - symbol: N # 36 coordinates: [ 0.575946010000000, 0.575946010000000, 0.272161970000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ -0.069003737364552, 0.069003737364552, 0.069003737364552 ] # a* - [ 0.069003737364552, -0.069003737364552, 0.069003737364552 ] # b* - [ 0.069003737364552, 0.069003737364552, -0.069003737364552 ] # c*unit_cell: lattice: - [ 14.491968670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.491968670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.491968670000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.846966720000000, 0.653033280000000, 0.653033280000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.903033280000000, 0.596966720000000, 0.096966720000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.596966720000000, 0.596966720000000, 0.403033280000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.846966720000000, 0.346966720000000, 0.346966720000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.903033280000000, 0.903033280000000, 0.403033280000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.096966720000000, 0.403033280000000, 0.096966720000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.153033280000000, 0.653033280000000, 0.346966720000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.653033280000000, 0.846966720000000, 0.653033280000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.846966720000000, 0.153033280000000, 0.153033280000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.903033280000000, 0.096966720000000, 0.596966720000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 11 coordinates: [ 0.596966720000000, 0.096966720000000, 0.903033280000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 12 coordinates: [ 0.846966720000000, 0.846966720000000, 0.846966720000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 13 coordinates: [ 0.903033280000000, 0.403033280000000, 0.903033280000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 14 coordinates: [ 0.096966720000000, 0.903033280000000, 0.596966720000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 15 coordinates: [ 0.153033280000000, 0.153033280000000, 0.846966720000000 ] mass: 87.620000 reduced_to: 7 - 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symbol: Sr # 25 coordinates: [ 0.346966720000000, 0.153033280000000, 0.653033280000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 26 coordinates: [ 0.403033280000000, 0.096966720000000, 0.096966720000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 27 coordinates: [ 0.096966720000000, 0.096966720000000, 0.403033280000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 28 coordinates: [ 0.346966720000000, 0.846966720000000, 0.346966720000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 29 coordinates: [ 0.403033280000000, 0.403033280000000, 0.403033280000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 30 coordinates: [ 0.596966720000000, 0.903033280000000, 0.096966720000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 31 coordinates: [ 0.653033280000000, 0.153033280000000, 0.346966720000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 32 coordinates: [ 0.153033280000000, 0.346966720000000, 0.653033280000000 ] mass: 87.620000 reduced_to: 8 - symbol: Li # 33 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 33 - 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