# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84000e54-adcf-4b57-a1a2-af03d677cd70/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 Na2Ti3Cl8 / R3m (160) / materials id 569978](https://mdr.nims.go.jp/datasets/1d254971-3693-4ae6-b5d4-b9792a628b32) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.409428760000003, 1.968434609999998, 6.757653666666659 ] # a - [ -3.409428759999996, 1.968434609999998, 6.757653666666659 ] # b - [ 0.000000000000003, -3.936869220000002, 6.757653666666659 ] # c points: - symbol: Na # 1 coordinates: [ 0.826851620000000, 0.826851620000003, 0.826851620000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.159604000000000, 0.159604010000002, 0.159604000000000 ] mass: 22.989769 - symbol: Ti # 3 coordinates: [ 0.471956790000000, 0.059300090000002, 0.471956790000000 ] mass: 47.867000 - symbol: Ti # 4 coordinates: [ 0.059300100000000, 0.471956780000002, 0.471956790000000 ] mass: 47.867000 - symbol: Ti # 5 coordinates: [ 0.471956790000000, 0.471956780000002, 0.059300100000000 ] mass: 47.867000 - symbol: Cl # 6 coordinates: [ 0.400308740000000, 0.900028560000002, 0.900028570000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.900028570000000, 0.900028560000002, 0.400308740000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.092312420000000, 0.588969360000003, 0.092312420000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.900028570000000, 0.400308730000002, 0.900028570000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.419114990000000, 0.419114980000002, 0.419114990000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.092312420000000, 0.092312410000003, 0.588969370000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.606689650000000, 0.606689640000003, 0.606689650000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.588969370000000, 0.092312410000003, 0.092312420000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.146652133010106, 0.084669648572510, 0.049326785564279 ] # a* - [ -0.146652133010106, 0.084669648572510, 0.049326785564280 ] # b* - [ 0.000000000000000, -0.169339297145021, 0.049326785564279 ] # c*unit_cell: lattice: - [ 6.818857520000000, -0.000000000000000, -0.000000000000000 ] # a - [ -3.409428760000000, 5.905303830000000, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.272960999999999 ] # c points: - 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