# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f11de15-8a43-44f5-9de0-2972cf30da5a/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 TiTl2F6 / P-3m1 (164) / materials id 10402](https://mdr.nims.go.jp/datasets/3dc97f2d-1cef-486a-b895-2e2a4adf8023) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.878317130000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.939158570000000, 5.090771960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.777571499999999 ] # c points: - symbol: F # 1 coordinates: [ 0.846969840000000, 0.153030160000000, 0.220792170000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.306060320000000, 0.153030160000000, 0.220792170000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.846969840000000, 0.693939680000000, 0.220792170000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.153030160000000, 0.846969840000000, 0.779207830000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.693939680000000, 0.846969840000000, 0.779207830000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.153030160000000, 0.306060320000000, 0.779207830000000 ] mass: 18.998403 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Tl # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.688204780000000 ] mass: 204.383300 - symbol: Tl # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.311795220000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.170116715019763, 0.098216931494724, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.196433862655282, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.209311362477778 ] # c*unit_cell: lattice: - [ 5.878317130000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.939158570000000, 5.090771960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.777571500000000 ] # c points: - symbol: F # 1 coordinates: [ 0.846969840000000, 0.153030160000000, 0.220792170000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.306060320000000, 0.153030160000000, 0.220792170000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.846969840000000, 0.693939680000000, 0.220792170000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.153030160000000, 0.846969840000000, 0.779207830000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.693939680000000, 0.846969840000000, 0.779207830000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.153030160000000, 0.306060320000000, 0.779207830000000 ] mass: 18.998403 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 7 - symbol: Tl # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.688204780000000 ] mass: 204.383300 reduced_to: 8 - symbol: Tl # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.311795220000000 ] mass: 204.383300 reduced_to: 9supercell: lattice: - [ 11.756634260000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.878317140000000, 10.181543919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.332714499999998 ] # c points: - symbol: F # 1 coordinates: [ 0.423484920000000, 0.076515080000000, 0.073597390000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.923484920000000, 0.076515080000000, 0.073597390000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.423484920000000, 0.576515080000000, 0.073597390000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 67 coordinates: [ 0.076515080000000, 0.653030160000000, 0.593069276666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 68 coordinates: [ 0.576515080000000, 0.653030160000000, 0.593069276666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 69 coordinates: [ 0.076515080000000, 0.153030160000000, 0.926402610000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 70 coordinates: [ 0.576515080000000, 0.153030160000000, 0.926402610000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 71 coordinates: [ 0.076515080000000, 0.653030160000000, 0.926402610000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 72 coordinates: [ 0.576515080000000, 0.653030160000000, 0.926402610000000 ] mass: 18.998403 reduced_to: 61 - symbol: Ti # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 47.867000 reduced_to: 73 - symbol: Tl # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.229401593333333 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.229401593333333 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.229401593333333 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.229401593333333 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.562734926666667 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.562734926666667 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.562734926666667 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.562734926666667 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.896068260000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.896068260000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.896068260000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.896068260000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.103931740000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.103931740000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.103931740000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.103931740000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.437265073333333 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.437265073333333 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.437265073333333 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.437265073333333 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.770598406666667 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.770598406666667 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.770598406666667 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.770598406666667 ] mass: 204.383300 reduced_to: 97born_effective_charge:- # 1 (F) - [ -1.601786570000000, 0.285236600000000, 0.658505990000000 ] - [ 0.285236600000000, -1.272423710000000, -0.380188610000000 ] - [ 0.615619570000000, -0.355428120000000, -1.317404170000000 ]- # 2 (F) - [ -1.601786566689100, -0.285236601230084, -0.658505989656296 ] - [ -0.285236602593013, -1.272423713310900, -0.380188611888841 ] - [ -0.615619565983405, -0.355428125747661, -1.317404170000000 ]- # 3 (F) - [ -1.107742283310899, 0.000000001767046, -0.000000000343704 ] - [ 0.000000002056052, -1.766467996689101, 0.760377221888841 ] - [ -0.000000004016595, 0.710856245747661, -1.317404170000000 ]- # 4 (F) - [ -1.601786570000000, 0.285236600000000, 0.658505990000000 ] - [ 0.285236600000000, -1.272423710000000, -0.380188610000000 ] - [ 0.615619570000000, -0.355428120000000, -1.317404170000000 ]- # 5 (F) - [ -1.601786566689100, -0.285236601230084, -0.658505989656296 ] - [ -0.285236602593013, -1.272423713310900, -0.380188611888841 ] - [ -0.615619565983405, -0.355428125747661, -1.317404170000000 ]- # 6 (F) - [ -1.107742283310899, 0.000000001767046, -0.000000000343704 ] - [ 0.000000002056052, -1.766467996689101, 0.760377221888841 ] - [ -0.000000004016595, 0.710856245747661, -1.317404170000000 ]- # 7 (Ti) - [ 4.810124880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.810124880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.398816750000000 ]- # 8 (Tl) - [ 1.906252970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.906252970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.752804140000000 ]- # 9 (Tl) - [ 1.906252970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.906252970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.752804140000000 ]dielectric_constant: - [ 3.409022140000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.409022140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.196077940000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0846481600000000, 0.0351061500000000, 0.0529392100000000 ] - [ 0.0019316400000000, -0.0003873200000000, -0.0003424300000000 ] - [ 0.0007088400000000, -0.0010927600000000, -0.0001277700000000 ] - 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