# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4df43dba-af44-40ff-aaf6-69426b59cc2d/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 Sr3MoN4 / C2/c (15) / materials id 570046](https://mdr.nims.go.jp/datasets/30bafb07-0d14-45c5-999d-7edf124dcfc3) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.056386881877444, -0.097646309148012, 0.007879878648617 ] # a* - [ 0.056386881877444, 0.097646309148012, 0.007879878648617 ] # b* - [ 0.000013760153779, 0.000000000000000, 0.102777398602665 ] # c*unit_cell: lattice: - [ 17.734953180000002, 0.000000000000000, -0.002374410000000 ] # a - [ 0.000000000000000, 10.241042480000001, 0.000000000000000 ] # b - [ -1.359727730000000, 0.000000000000000, 9.729947670000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.185758650000000, 0.535109120000000, 0.298429210000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.022249380000000, 0.660860760000000, 0.087861320000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.153662950000000, 0.234741730000000, 0.100120650000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.314241350000000, 0.964890880000000, 0.701570790000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.314241350000000, 0.035109120000000, 0.201570790000000 ] mass: 87.620000 reduced_to: 5 - 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symbol: N # 96 coordinates: [ 0.949219390000000, 0.778427840000000, 0.622423870000000 ] mass: 14.006700 reduced_to: 72supercell: lattice: - [ 17.734953180000002, 0.000000000000000, -0.002374410000000 ] # a - [ 0.000000000000000, 10.241042480000001, 0.000000000000000 ] # b - [ -1.359727730000000, 0.000000000000000, 9.729947670000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.185758650000000, 0.535109120000000, 0.298429210000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.022249380000000, 0.660860760000000, 0.087861320000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.153662950000000, 0.234741730000000, 0.100120650000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.314241350000000, 0.964890880000000, 0.701570790000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.314241350000000, 0.035109120000000, 0.201570790000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.477750620000000, 0.160860760000000, 0.412138680000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.185758650000000, 0.464890880000000, 0.798429210000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.346337050000000, 0.265258270000000, 0.899879350000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.322561460000000, 0.627328790000000, 0.045220490000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.985642290000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.477750620000000, 0.839139240000000, 0.912138680000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.514357710000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.322561460000000, 0.372671210000000, 0.545220490000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.022249380000000, 0.339139240000000, 0.587861320000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.177438540000000, 0.872671210000000, 0.954779510000000 ] mass: 87.620000 reduced_to: 15 - 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