# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f010ae38-7ebe-4c5e-8cb5-c63978cbcf16/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 Na6Ti2O7 / C2/c (15) / materials id 777423](https://mdr.nims.go.jp/datasets/c3095726-b2f0-482b-9464-0da0770633f0) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Na # 9 coordinates: [ 0.559157980000000, 0.440842020000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.022897170000000, 0.470177190000000, 0.130922070000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.051985750000000, 0.759861890000000, 0.412790910000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Ti # 13 coordinates: [ 0.234555850000000, 0.070140890000000, 0.861414790000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.929859110000000, 0.765444150000000, 0.638585210000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.070140890000000, 0.234555850000000, 0.361414790000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.765444150000000, 0.929859110000000, 0.138585210000000 ] mass: 47.867000 - symbol: O # 17 coordinates: [ 0.307917930000000, 0.795990110000000, 0.895908440000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.795990110000000, 0.307917930000000, 0.395908440000000 ] mass: 15.999400 - 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symbol: Ti # 50 coordinates: [ 0.826174185000000, 0.417792520000000, 0.861414790000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 51 coordinates: [ 0.423825815000000, 0.917792520000000, 0.638585210000000 ] mass: 47.867000 reduced_to: 51 - symbol: Ti # 52 coordinates: [ 0.923825815000000, 0.917792520000000, 0.638585210000000 ] mass: 47.867000 reduced_to: 51 - symbol: Ti # 53 coordinates: [ 0.326174185000000, 0.582207480000000, 0.361414790000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 54 coordinates: [ 0.826174185000000, 0.582207480000000, 0.361414790000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 55 coordinates: [ 0.423825815000000, 0.082207480000000, 0.138585210000000 ] mass: 47.867000 reduced_to: 55 - symbol: Ti # 56 coordinates: [ 0.923825815000000, 0.082207480000000, 0.138585210000000 ] mass: 47.867000 reduced_to: 55 - symbol: Ti # 57 coordinates: [ 0.076174185000000, 0.917792520000000, 0.861414790000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 58 coordinates: [ 0.576174185000000, 0.917792520000000, 0.861414790000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 59 coordinates: [ 0.173825815000000, 0.417792520000000, 0.638585210000000 ] mass: 47.867000 reduced_to: 51 - symbol: Ti # 60 coordinates: [ 0.673825815000000, 0.417792520000000, 0.638585210000000 ] mass: 47.867000 reduced_to: 51 - symbol: Ti # 61 coordinates: [ 0.076174185000000, 0.082207480000000, 0.361414790000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 62 coordinates: [ 0.576174185000000, 0.082207480000000, 0.361414790000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 63 coordinates: [ 0.173825815000000, 0.582207480000000, 0.138585210000000 ] mass: 47.867000 reduced_to: 55 - symbol: Ti # 64 coordinates: [ 0.673825815000000, 0.582207480000000, 0.138585210000000 ] mass: 47.867000 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.025977010000000, 0.744036090000000, 0.895908440000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.525977010000000, 0.744036090000000, 0.895908440000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.275977010000000, 0.755963910000000, 0.395908440000000 ] mass: 15.999400 reduced_to: 67 - 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