# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/de0202bc-df0a-4243-a110-289c256497f4/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 Sr2BN2Cl / Pnma (62) / materials id 23131](https://mdr.nims.go.jp/datasets/04ea53da-3ea3-4a09-8846-963372394ecc) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.324780949999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.139815230000000, 0.000000000000000 ] # b - 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symbol: Sr # 120 coordinates: [ 0.413290030000000, 0.916666666666667, 0.809464560000000 ] mass: 87.620000 reduced_to: 115 - symbol: Sr # 121 coordinates: [ 0.829728850000000, 0.250000000000000, 0.220284710000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 122 coordinates: [ 0.829728850000000, 0.583333333333333, 0.220284710000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 123 coordinates: [ 0.829728850000000, 0.916666666666667, 0.220284710000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 124 coordinates: [ 0.829728850000000, 0.250000000000000, 0.720284710000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 125 coordinates: [ 0.829728850000000, 0.583333333333333, 0.720284710000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 126 coordinates: [ 0.829728850000000, 0.916666666666667, 0.720284710000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 127 coordinates: [ 0.170271150000000, 0.083333333333333, 0.279715290000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 128 coordinates: [ 0.170271150000000, 0.416666666666667, 0.279715290000000 ] mass: 87.620000 reduced_to: 127 - 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symbol: Sr # 138 coordinates: [ 0.670271150000000, 0.750000000000000, 0.970284710000000 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 139 coordinates: [ 0.329728850000000, 0.250000000000000, 0.029715290000000 ] mass: 87.620000 reduced_to: 139 - symbol: Sr # 140 coordinates: [ 0.329728850000000, 0.583333333333333, 0.029715290000000 ] mass: 87.620000 reduced_to: 139 - symbol: Sr # 141 coordinates: [ 0.329728850000000, 0.916666666666667, 0.029715290000000 ] mass: 87.620000 reduced_to: 139 - symbol: Sr # 142 coordinates: [ 0.329728850000000, 0.250000000000000, 0.529715290000000 ] mass: 87.620000 reduced_to: 139 - symbol: Sr # 143 coordinates: [ 0.329728850000000, 0.583333333333333, 0.529715290000000 ] mass: 87.620000 reduced_to: 139 - symbol: Sr # 144 coordinates: [ 0.329728850000000, 0.916666666666667, 0.529715290000000 ] mass: 87.620000 reduced_to: 139born_effective_charge:- # 1 (B) - [ 0.281943090000000, 0.000000000000000, -1.370305030000000 ] - [ 0.000000000000000, -0.224380650000000, 0.000000000000000 ] - 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