# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/99a99c63-6cce-401c-bdb3-d4df099012f1/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 NaTi2BiO6 / R3 (146) / materials id 39681](https://mdr.nims.go.jp/datasets/ef2cadbb-e1d1-4695-9b66-9696d83a8c87) ## 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: "R3" number: 146 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: Ti # 9 coordinates: [ 0.984405130000000, 0.984405120000001, 0.984405130000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.487732450000000, 0.487732460000001, 0.487732450000000 ] mass: 47.867000 reciprocal_lattice: # without 2pi - [ 0.183465300596759, 0.105923740711309, 0.073728714357962 ] # a* - [ -0.183465300596759, 0.105923740711309, 0.073728714357962 ] # b* - [ 0.000000000000000, -0.211847481422618, 0.073728714357962 ] # c*unit_cell: lattice: - [ 5.450621980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.725310990000000, 4.720377100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.563236640000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.216269610000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.549602940000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.882936270000000 ] mass: 208.980400 reduced_to: 1 - 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symbol: O # 89 coordinates: [ 0.277642130000000, 0.494430010000000, 0.755676630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.777642130000000, 0.494430010000000, 0.755676630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 91 coordinates: [ 0.277642130000000, 0.994430010000000, 0.755676630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 92 coordinates: [ 0.777642130000000, 0.994430010000000, 0.755676630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 93 coordinates: [ 0.216787885000000, 0.222357870000000, 0.755676630000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.716787885000000, 0.222357870000000, 0.755676630000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 95 coordinates: [ 0.216787885000000, 0.722357870000000, 0.755676630000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 96 coordinates: [ 0.716787885000000, 0.722357870000000, 0.755676630000000 ] mass: 15.999400 reduced_to: 45 - symbol: Ti # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.317738460000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.317738460000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.317738460000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.317738460000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.154399120000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.154399120000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.154399120000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.154399120000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.651071790000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.651071790000000 ] mass: 47.867000 reduced_to: 97 - 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