# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37cb3d16-3900-4ef5-9897-0ddd9a3e3567/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 Tb3GaO6 / Cmc2_1 (36) / materials id 31112](https://mdr.nims.go.jp/datasets/7d9d3dec-d757-4660-a887-59a8a3094529) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"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, 2 ]primitive_cell: lattice: - 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symbol: O # 43 coordinates: [ 0.158452270000000, 0.736895120000000, 0.160788675000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.158452270000000, 0.736895120000000, 0.660788675000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 45 coordinates: [ 0.158452270000000, 0.263104880000000, 0.410788675000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.158452270000000, 0.263104880000000, 0.910788675000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 47 coordinates: [ 0.841547730000000, 0.736895120000000, 0.160788675000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 48 coordinates: [ 0.841547730000000, 0.736895120000000, 0.660788675000000 ] mass: 15.999400 reduced_to: 23 - symbol: Ga # 49 coordinates: [ 0.500000000000000, 0.307419780000000, 0.250072625000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.500000000000000, 0.307419780000000, 0.750072625000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.500000000000000, 0.692580220000000, 0.000072625000000 ] mass: 69.723000 reduced_to: 51 - symbol: Ga # 52 coordinates: [ 0.500000000000000, 0.692580220000000, 0.500072625000000 ] mass: 69.723000 reduced_to: 51 - symbol: Ga # 53 coordinates: [ 0.000000000000000, 0.807419780000000, 0.250072625000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 54 coordinates: [ 0.000000000000000, 0.807419780000000, 0.750072625000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 55 coordinates: [ 0.000000000000000, 0.192580220000000, 0.000072625000000 ] mass: 69.723000 reduced_to: 51 - symbol: Ga # 56 coordinates: [ 0.000000000000000, 0.192580220000000, 0.500072625000000 ] mass: 69.723000 reduced_to: 51 - symbol: Tb # 57 coordinates: [ 0.500000000000000, 0.102515830000000, 0.039491550000000 ] mass: 158.925350 reduced_to: 57 - symbol: Tb # 58 coordinates: [ 0.500000000000000, 0.102515830000000, 0.539491550000000 ] mass: 158.925350 reduced_to: 57 - symbol: Tb # 59 coordinates: [ 0.500000000000000, 0.897484170000000, 0.289491550000000 ] mass: 158.925350 reduced_to: 59 - symbol: Tb # 60 coordinates: [ 0.500000000000000, 0.897484170000000, 0.789491550000000 ] mass: 158.925350 reduced_to: 59 - symbol: Tb # 61 coordinates: [ 0.807194710000000, 0.894843170000000, 0.015415255000000 ] mass: 158.925350 reduced_to: 61 - symbol: Tb # 62 coordinates: [ 0.807194710000000, 0.894843170000000, 0.515415255000000 ] mass: 158.925350 reduced_to: 61 - symbol: Tb # 63 coordinates: [ 0.192805290000000, 0.105156830000000, 0.265415255000000 ] mass: 158.925350 reduced_to: 63 - symbol: Tb # 64 coordinates: [ 0.192805290000000, 0.105156830000000, 0.765415255000000 ] mass: 158.925350 reduced_to: 63 - symbol: Tb # 65 coordinates: [ 0.192805290000000, 0.894843170000000, 0.015415255000000 ] mass: 158.925350 reduced_to: 65 - symbol: Tb # 66 coordinates: [ 0.192805290000000, 0.894843170000000, 0.515415255000000 ] mass: 158.925350 reduced_to: 65 - symbol: Tb # 67 coordinates: [ 0.807194710000000, 0.105156830000000, 0.265415255000000 ] mass: 158.925350 reduced_to: 67 - symbol: Tb # 68 coordinates: [ 0.807194710000000, 0.105156830000000, 0.765415255000000 ] mass: 158.925350 reduced_to: 67 - symbol: Tb # 69 coordinates: [ 0.000000000000000, 0.602515830000000, 0.039491550000000 ] mass: 158.925350 reduced_to: 57 - 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