# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63d5cdc6-84c5-49da-ac0a-6cab46dc6c54/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 Tl2SnF6 / P-3m1 (164) / materials id 10401](https://mdr.nims.go.jp/datasets/7df60e0e-99bb-431f-a800-b4a465cdce12) ## 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: - [ 6.009545050000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.004772530000000, 5.204418670000000, 0.000000000000000 ] # b - 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[ 0.166401947515145, 0.096072209508081, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.192144418696431, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.208501850175570 ] # c*unit_cell: lattice: - [ 6.009545050000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.004772530000000, 5.204418670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.796120510000000 ] # c points: - symbol: F # 1 coordinates: [ 0.840381160000000, 0.159618840000000, 0.229351700000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.319237660000000, 0.159618840000000, 0.229351700000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.840381160000000, 0.680762340000000, 0.229351700000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.159618840000000, 0.840381160000000, 0.770648300000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.680762340000000, 0.840381160000000, 0.770648300000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: Sn # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 73 - symbol: Tl # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.230408936666667 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.230408936666667 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.230408936666667 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.230408936666667 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.563742270000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.563742270000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.563742270000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.563742270000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.897075603333333 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.897075603333333 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.897075603333333 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.897075603333333 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.102924396666667 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.102924396666667 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.102924396666667 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.102924396666667 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.436257730000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.436257730000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.436257730000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.436257730000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.769591063333333 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.769591063333333 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.769591063333333 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.769591063333333 ] mass: 204.383300 reduced_to: 97born_effective_charge:- # 1 (F) - [ -1.276965110000000, 0.023664070000000, 0.294947260000000 ] - [ 0.023664070000000, -1.249640190000000, -0.170287880000000 ] - [ 0.302385080000000, -0.174582100000000, -1.182377190000000 ]- # 2 (F) - [ -1.276965105776933, -0.023664072361009, -0.294947260041505 ] - [ -0.023664072515368, -1.249640194223067, -0.170287880494836 ] - [ -0.302385073641003, -0.174582110433090, -1.182377190000000 ]- # 3 (F) - [ -1.235977734223067, 0.000000002437401, 0.000000000041505 ] - [ 0.000000002438976, -1.290627565776933, 0.340575760494836 ] - [ -0.000000006358997, 0.349164210433090, -1.182377190000000 ]- # 4 (F) - [ -1.276965110000000, 0.023664070000000, 0.294947260000000 ] - [ 0.023664070000000, -1.249640190000000, -0.170287880000000 ] - [ 0.302385080000000, -0.174582100000000, -1.182377190000000 ]- # 5 (F) - [ -1.276965105776933, -0.023664072361009, -0.294947260041505 ] - [ -0.023664072515368, -1.249640194223067, -0.170287880494836 ] - [ -0.302385073641003, -0.174582110433090, -1.182377190000000 ]- # 6 (F) - [ -1.235977734223067, 0.000000002437401, 0.000000000041505 ] - [ 0.000000002438976, -1.290627565776933, 0.340575760494836 ] - [ -0.000000006358997, 0.349164210433090, -1.182377190000000 ]- # 7 (Sn) - [ 4.011791270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.011791270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.580238980000000 ]- # 8 (Tl) - [ 1.784012320000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.784012320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.757012080000000 ]- # 9 (Tl) - [ 1.784012320000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.784012320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.757012080000000 ]dielectric_constant: - [ 3.129831250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.129831250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.994552320000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0870928300000000, 0.0394684500000000, 0.0555389200000000 ] - [ 0.0014700600000000, -0.0001761300000000, -0.0003379700000000 ] - [ 0.0003643900000000, -0.0008152100000000, -0.0002188700000000 ] - 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