# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/76230a99-88f1-439c-bc5c-6920b11cf861/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 MnTlI3 / Pnma (62) / materials id 23443](https://mdr.nims.go.jp/datasets/3b01da96-85d4-45eb-9a1d-5b0a47299b58) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.223976700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.966714520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.837974510000000 ] # c points: - symbol: Mn # 1 coordinates: [ 0.159782350000000, 0.250000000000000, 0.450929210000000 ] mass: 54.938045 - symbol: Mn # 2 coordinates: [ 0.840217650000000, 0.750000000000000, 0.549070790000000 ] mass: 54.938045 - symbol: Mn # 3 coordinates: [ 0.659782350000000, 0.250000000000000, 0.049070790000000 ] mass: 54.938045 - symbol: Mn # 4 coordinates: [ 0.340217650000000, 0.750000000000000, 0.950929210000000 ] mass: 54.938045 - symbol: I # 5 coordinates: [ 0.483877320000000, 0.750000000000000, 0.092582020000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.516122680000000, 0.250000000000000, 0.907417980000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.983877320000000, 0.750000000000000, 0.407417980000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.016122680000000, 0.250000000000000, 0.592582020000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.222733960000000, 0.750000000000000, 0.799210370000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.777266040000000, 0.250000000000000, 0.200789630000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.722733960000000, 0.750000000000000, 0.700789630000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.277266040000000, 0.250000000000000, 0.299210370000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.323446480000000, 0.750000000000000, 0.498348300000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.676553520000000, 0.250000000000000, 0.501651700000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.823446480000000, 0.750000000000000, 0.001651700000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.176553520000000, 0.250000000000000, 0.998348300000000 ] mass: 126.904470 - symbol: Tl # 17 coordinates: [ 0.425642520000000, 0.250000000000000, 0.670984630000000 ] mass: 204.383300 - symbol: Tl # 18 coordinates: [ 0.574357480000000, 0.750000000000000, 0.329015370000000 ] mass: 204.383300 - symbol: Tl # 19 coordinates: [ 0.925642520000000, 0.250000000000000, 0.829015370000000 ] mass: 204.383300 - symbol: Tl # 20 coordinates: [ 0.074357480000000, 0.750000000000000, 0.170984630000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.108413109933376, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.252097799062182, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.063139386881107 ] # c*unit_cell: lattice: - [ 9.223976700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.966714520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.837974510000000 ] # c points: - symbol: Mn # 1 coordinates: [ 0.159782350000000, 0.250000000000000, 0.450929210000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.840217650000000, 0.750000000000000, 0.549070790000000 ] mass: 54.938045 reduced_to: 2 - symbol: Mn # 3 coordinates: [ 0.659782350000000, 0.250000000000000, 0.049070790000000 ] mass: 54.938045 reduced_to: 3 - symbol: Mn # 4 coordinates: [ 0.340217650000000, 0.750000000000000, 0.950929210000000 ] mass: 54.938045 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.483877320000000, 0.750000000000000, 0.092582020000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.516122680000000, 0.250000000000000, 0.907417980000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.983877320000000, 0.750000000000000, 0.407417980000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.016122680000000, 0.250000000000000, 0.592582020000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.222733960000000, 0.750000000000000, 0.799210370000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.777266040000000, 0.250000000000000, 0.200789630000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.722733960000000, 0.750000000000000, 0.700789630000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.277266040000000, 0.250000000000000, 0.299210370000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.323446480000000, 0.750000000000000, 0.498348300000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.676553520000000, 0.250000000000000, 0.501651700000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.823446480000000, 0.750000000000000, 0.001651700000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.176553520000000, 0.250000000000000, 0.998348300000000 ] mass: 126.904470 reduced_to: 16 - symbol: Tl # 17 coordinates: [ 0.425642520000000, 0.250000000000000, 0.670984630000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.574357480000000, 0.750000000000000, 0.329015370000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 19 coordinates: [ 0.925642520000000, 0.250000000000000, 0.829015370000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 20 coordinates: [ 0.074357480000000, 0.750000000000000, 0.170984630000000 ] mass: 204.383300 reduced_to: 20supercell: lattice: - [ 18.447953399999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.900143560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.837974510000000 ] # c points: - symbol: Mn # 1 coordinates: [ 0.079891175000000, 0.083333333333333, 0.450929210000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.579891175000000, 0.083333333333333, 0.450929210000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 3 coordinates: [ 0.079891175000000, 0.416666666666667, 0.450929210000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 4 coordinates: [ 0.579891175000000, 0.416666666666667, 0.450929210000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 5 coordinates: [ 0.079891175000000, 0.750000000000000, 0.450929210000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 6 coordinates: [ 0.579891175000000, 0.750000000000000, 0.450929210000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 7 coordinates: [ 0.420108825000000, 0.250000000000000, 0.549070790000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 8 coordinates: [ 0.920108825000000, 0.250000000000000, 0.549070790000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 9 coordinates: [ 0.420108825000000, 0.583333333333333, 0.549070790000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 10 coordinates: [ 0.920108825000000, 0.583333333333333, 0.549070790000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 11 coordinates: [ 0.420108825000000, 0.916666666666667, 0.549070790000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 12 coordinates: [ 0.920108825000000, 0.916666666666667, 0.549070790000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 13 coordinates: [ 0.329891175000000, 0.083333333333333, 0.049070790000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 14 coordinates: [ 0.829891175000000, 0.083333333333333, 0.049070790000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 15 coordinates: [ 0.329891175000000, 0.416666666666667, 0.049070790000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 16 coordinates: [ 0.829891175000000, 0.416666666666667, 0.049070790000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 17 coordinates: [ 0.329891175000000, 0.750000000000000, 0.049070790000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 18 coordinates: [ 0.829891175000000, 0.750000000000000, 0.049070790000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 19 coordinates: [ 0.170108825000000, 0.250000000000000, 0.950929210000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 20 coordinates: [ 0.670108825000000, 0.250000000000000, 0.950929210000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 21 coordinates: [ 0.170108825000000, 0.583333333333333, 0.950929210000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 22 coordinates: [ 0.670108825000000, 0.583333333333333, 0.950929210000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 23 coordinates: [ 0.170108825000000, 0.916666666666667, 0.950929210000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 24 coordinates: [ 0.670108825000000, 0.916666666666667, 0.950929210000000 ] mass: 54.938045 reduced_to: 19 - symbol: I # 25 coordinates: [ 0.241938660000000, 0.250000000000000, 0.092582020000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.741938660000000, 0.250000000000000, 0.092582020000000 ] mass: 126.904470 reduced_to: 25 - 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symbol: I # 90 coordinates: [ 0.911723240000000, 0.916666666666667, 0.001651700000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.088276760000000, 0.083333333333333, 0.998348300000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 92 coordinates: [ 0.588276760000000, 0.083333333333333, 0.998348300000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 93 coordinates: [ 0.088276760000000, 0.416666666666667, 0.998348300000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 94 coordinates: [ 0.588276760000000, 0.416666666666667, 0.998348300000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 95 coordinates: [ 0.088276760000000, 0.750000000000000, 0.998348300000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 96 coordinates: [ 0.588276760000000, 0.750000000000000, 0.998348300000000 ] mass: 126.904470 reduced_to: 91 - symbol: Tl # 97 coordinates: [ 0.212821260000000, 0.083333333333333, 0.670984630000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 98 coordinates: [ 0.712821260000000, 0.083333333333333, 0.670984630000000 ] mass: 204.383300 reduced_to: 97 - 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symbol: Tl # 108 coordinates: [ 0.787178740000000, 0.916666666666667, 0.329015370000000 ] mass: 204.383300 reduced_to: 103 - symbol: Tl # 109 coordinates: [ 0.462821260000000, 0.083333333333333, 0.829015370000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 110 coordinates: [ 0.962821260000000, 0.083333333333333, 0.829015370000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 111 coordinates: [ 0.462821260000000, 0.416666666666667, 0.829015370000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 112 coordinates: [ 0.962821260000000, 0.416666666666667, 0.829015370000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 113 coordinates: [ 0.462821260000000, 0.750000000000000, 0.829015370000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 114 coordinates: [ 0.962821260000000, 0.750000000000000, 0.829015370000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 115 coordinates: [ 0.037178740000000, 0.250000000000000, 0.170984630000000 ] mass: 204.383300 reduced_to: 115 - 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