# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ff8bd39-5b40-430a-b69d-f11333594950/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 MgTiO3 / R-3 (148) / materials id 3771](https://mdr.nims.go.jp/datasets/0bea3df1-5de8-45eb-94ec-82cc33c1f37f) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Mg # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.311614780000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.311614780000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.311614780000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.311614780000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.021718560000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.021718560000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.021718560000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.021718560000000 ] mass: 24.305000 reduced_to: 77 - symbol: Ti # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.522363340000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.522363340000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.522363340000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.522363340000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.477636660000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.477636660000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.477636660000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.477636660000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855696670000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.855696670000000 ] mass: 47.867000 reduced_to: 97 - 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