# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6911d5f2-2356-4274-bd39-9f677789eba8/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 Sr5NbN5 / Pbcm (57) / materials id 10577](https://mdr.nims.go.jp/datasets/75c26841-c9b0-450d-af56-726be090cf9f) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.419920430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.802569689999999, 0.000000000000000 ] # b - 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symbol: N # 36 coordinates: [ 0.677050845000000, 0.154527490000000, 0.470309130000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 37 coordinates: [ 0.261612390000000, 0.510412980000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.761612390000000, 0.510412980000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.261612390000000, 0.989587020000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.761612390000000, 0.989587020000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 39 - symbol: Sr # 41 coordinates: [ 0.021068515000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.521068515000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.478931485000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.978931485000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 45 coordinates: [ 0.478931485000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.978931485000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 47 coordinates: [ 0.021068515000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 48 coordinates: [ 0.521068515000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 49 coordinates: [ 0.246726775000000, 0.735268340000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.746726775000000, 0.735268340000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.246726775000000, 0.764731660000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 52 coordinates: [ 0.746726775000000, 0.764731660000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 53 coordinates: [ 0.406598190000000, 0.919153310000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.906598190000000, 0.919153310000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.406598190000000, 0.580846690000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.906598190000000, 0.580846690000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.093401810000000, 0.080846690000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.593401810000000, 0.080846690000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.093401810000000, 0.419153310000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 60 coordinates: [ 0.593401810000000, 0.419153310000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 61 coordinates: [ 0.145263025000000, 0.575334220000000, 0.993542530000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.645263025000000, 0.575334220000000, 0.993542530000000 ] mass: 87.620000 reduced_to: 61 - 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