# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff1a14fc-4009-49c8-bb9c-3dfbfc494aa1/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 Sr(BeN)2 / I4/mcm (140) / materials id 11919](https://mdr.nims.go.jp/datasets/92504742-74af-4041-a926-369fcc1c9b4c) ## 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/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Sr # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.178516792550728, 0.134164690382764 ] # a* - [ 0.178516792550728, 0.000000000000000, 0.134164690382764 ] # b* - [ 0.178516792550728, 0.178516792550728, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.601713910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.601713910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.453525940000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.373148830000000, 0.873148830000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.126851170000000, 0.373148830000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.126851170000000, 0.626851170000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 3 - 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symbol: N # 13 coordinates: [ 0.168176670000000, 0.331823330000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 14 coordinates: [ 0.831823330000000, 0.331823330000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 15 coordinates: [ 0.668176670000000, 0.168176670000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 16 coordinates: [ 0.331823330000000, 0.168176670000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 12 - symbol: Sr # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 18supercell: lattice: - [ 11.203427820000000, 0.000000000000000, 0.000000000000000 ] # a - 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