# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/112491d9-3055-4b67-9fd4-ac66522071e2/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 Tl3BiCl6 / P4_2/m (84) / materials id 980659](https://mdr.nims.go.jp/datasets/b622f7ec-5870-4cfb-80b5-ebb0ceb24e49) ## 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: "P4_2/m" number: 84 Hall_symbol: "-P 4c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.846911100000000, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 8.846911100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.358514860000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 - symbol: Tl # 3 coordinates: [ 0.073117890000000, 0.269526830000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 4 coordinates: [ 0.926882110000000, 0.730473170000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 5 coordinates: [ 0.730473170000000, 0.073117890000000, 0.500000000000000 ] mass: 204.383300 - symbol: Tl # 6 coordinates: [ 0.269526830000000, 0.926882110000000, 0.500000000000000 ] mass: 204.383300 - symbol: Bi # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 - symbol: Cl # 9 coordinates: [ 0.206356230000000, 0.561811690000000, 0.241143890000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.793643770000000, 0.438188310000000, 0.241143890000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.438188310000000, 0.206356230000000, 0.741143890000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.561811690000000, 0.793643770000000, 0.741143890000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.793643770000000, 0.438188310000000, 0.758856110000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.206356230000000, 0.561811690000000, 0.758856110000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.561811690000000, 0.793643770000000, 0.258856110000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.438188310000000, 0.206356230000000, 0.258856110000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.060489210000000, 0.201170610000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.939510790000000, 0.798829390000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.798829390000000, 0.060489210000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.201170610000000, 0.939510790000000, 0.000000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.113033802272524, 0.000000000255533, 0.000000000000000 ] # a* - [ -0.000000000255533, 0.113033802272524, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.135896987235275 ] # c*unit_cell: lattice: - [ 8.846911100000000, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 8.846911100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.358514860000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.073117890000000, 0.269526830000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 3 - symbol: Tl # 4 coordinates: [ 0.926882110000000, 0.730473170000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 4 - symbol: Tl # 5 coordinates: [ 0.730473170000000, 0.073117890000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.269526830000000, 0.926882110000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.206356230000000, 0.561811690000000, 0.241143890000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.793643770000000, 0.438188310000000, 0.241143890000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.438188310000000, 0.206356230000000, 0.741143890000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.561811690000000, 0.793643770000000, 0.741143890000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.793643770000000, 0.438188310000000, 0.758856110000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.206356230000000, 0.561811690000000, 0.758856110000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.561811690000000, 0.793643770000000, 0.258856110000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.438188310000000, 0.206356230000000, 0.258856110000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.060489210000000, 0.201170610000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.939510790000000, 0.798829390000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.798829390000000, 0.060489210000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.201170610000000, 0.939510790000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 20supercell: lattice: - [ 8.846911100000000, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 8.846911100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.717029719999999 ] # c points: - symbol: Tl # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 3 - symbol: Tl # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 3 - symbol: Tl # 5 coordinates: [ 0.073117890000000, 0.269526830000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.073117890000000, 0.269526830000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 7 coordinates: [ 0.926882110000000, 0.730473170000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 7 - symbol: Tl # 8 coordinates: [ 0.926882110000000, 0.730473170000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 7 - symbol: Tl # 9 coordinates: [ 0.730473170000000, 0.073117890000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 10 coordinates: [ 0.730473170000000, 0.073117890000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 11 coordinates: [ 0.269526830000000, 0.926882110000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 11 - symbol: Tl # 12 coordinates: [ 0.269526830000000, 0.926882110000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 11 - symbol: Bi # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 15 - symbol: Cl # 17 coordinates: [ 0.206356230000000, 0.561811690000000, 0.120571945000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.206356230000000, 0.561811690000000, 0.620571945000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.793643770000000, 0.438188310000000, 0.120571945000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.793643770000000, 0.438188310000000, 0.620571945000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.438188310000000, 0.206356230000000, 0.370571945000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.438188310000000, 0.206356230000000, 0.870571945000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.561811690000000, 0.793643770000000, 0.370571945000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.561811690000000, 0.793643770000000, 0.870571945000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 25 coordinates: [ 0.793643770000000, 0.438188310000000, 0.379428055000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.793643770000000, 0.438188310000000, 0.879428055000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.206356230000000, 0.561811690000000, 0.379428055000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.206356230000000, 0.561811690000000, 0.879428055000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 29 coordinates: [ 0.561811690000000, 0.793643770000000, 0.129428055000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.561811690000000, 0.793643770000000, 0.629428055000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.438188310000000, 0.206356230000000, 0.129428055000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.438188310000000, 0.206356230000000, 0.629428055000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 33 coordinates: [ 0.060489210000000, 0.201170610000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.060489210000000, 0.201170610000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.939510790000000, 0.798829390000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.939510790000000, 0.798829390000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 37 coordinates: [ 0.798829390000000, 0.060489210000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.798829390000000, 0.060489210000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.201170610000000, 0.939510790000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.201170610000000, 0.939510790000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 39born_effective_charge:- # 1 (Tl) - [ 2.342125460000000, -0.151355420000000, 0.000000000000000 ] - [ 0.200536240000000, 2.212680550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.023107160000000 ]- # 2 (Tl) - [ 2.212680550000000, -0.200536240000000, 0.000000000000000 ] - [ 0.151355420000000, 2.342125460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.023107160000000 ]- # 3 (Tl) - [ 1.986097780000000, -0.018525980000000, 0.000000000000000 ] - [ -0.010807950000000, 2.111123360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.607220180000000 ]- # 4 (Tl) - [ 1.986097780000000, -0.018525980000000, 0.000000000000000 ] - [ -0.010807950000000, 2.111123360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.607220180000000 ]- # 5 (Tl) - [ 2.111123360000000, 0.010807950000000, 0.000000000000000 ] - [ 0.018525980000000, 1.986097780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.607220180000000 ]- # 6 (Tl) - [ 2.111123360000000, 0.010807950000000, 0.000000000000000 ] - [ 0.018525980000000, 1.986097780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.607220180000000 ]- # 7 (Bi) - [ 4.794589340000000, -0.050562440000000, 0.000000000000000 ] - [ -0.559438470000000, 4.314284630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.720864480000000 ]- # 8 (Bi) - [ 4.314284630000000, 0.559438470000000, 0.000000000000000 ] - 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