# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0bd07eaa-3bb8-4eb6-934c-2f8843be71ef/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 SrSc2O4 / Pnma (62) / materials id 770771](https://mdr.nims.go.jp/datasets/5af10507-fb09-4405-b313-240de9eab568) ## 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, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.646455160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.177629100000000, 0.000000000000000 ] # b - 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symbol: O # 94 coordinates: [ 0.707898300000000, 0.437500000000000, 0.660561530000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.707898300000000, 0.687500000000000, 0.660561530000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.707898300000000, 0.937500000000000, 0.660561530000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.792101700000000, 0.062500000000000, 0.160561530000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.792101700000000, 0.312500000000000, 0.160561530000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.792101700000000, 0.562500000000000, 0.160561530000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.792101700000000, 0.812500000000000, 0.160561530000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.882643380000000, 0.062500000000000, 0.479510160000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.882643380000000, 0.312500000000000, 0.479510160000000 ] mass: 15.999400 reduced_to: 101 - 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