# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9769828c-7a12-4f49-81a4-cd3ffaa76cea/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 Tl2CuI3 / Pnnm (58) / materials id 28584](https://mdr.nims.go.jp/datasets/bd8e0541-2149-43b1-b126-2bea41d8c32e) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.010772060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.281032950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.276720720000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.955850160000000, 0.371342830000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.455850160000000, 0.128657170000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.044149840000000, 0.628657170000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.544149840000000, 0.871342830000000, 0.500000000000000 ] mass: 63.546000 - symbol: I # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750722760000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749277240000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.249277240000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250722760000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.351982350000000, 0.662322020000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.851982350000000, 0.837677980000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.648017650000000, 0.337677980000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.148017650000000, 0.162322020000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.832114380000000, 0.833176730000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.332114380000000, 0.666823270000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.167885620000000, 0.166823270000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.667885620000000, 0.333176730000000, 0.000000000000000 ] mass: 126.904470 - symbol: Tl # 17 coordinates: [ 0.148291530000000, 0.859322470000000, 0.741398440000000 ] mass: 204.383300 - symbol: Tl # 18 coordinates: [ 0.648291530000000, 0.640677530000000, 0.758601560000000 ] mass: 204.383300 - symbol: Tl # 19 coordinates: [ 0.851708470000000, 0.140677530000000, 0.741398440000000 ] mass: 204.383300 - symbol: Tl # 20 coordinates: [ 0.351708470000000, 0.359322470000000, 0.758601560000000 ] mass: 204.383300 - symbol: Tl # 21 coordinates: [ 0.851708470000000, 0.140677530000000, 0.258601560000000 ] mass: 204.383300 - symbol: Tl # 22 coordinates: [ 0.351708470000000, 0.359322470000000, 0.241398440000000 ] mass: 204.383300 - symbol: Tl # 23 coordinates: [ 0.148291530000000, 0.859322470000000, 0.258601560000000 ] mass: 204.383300 - symbol: Tl # 24 coordinates: [ 0.648291530000000, 0.640677530000000, 0.241398440000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.110978281698982, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.107746627491501, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.107796712888431 ] # c*unit_cell: lattice: - [ 9.010772060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.281032950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.276720720000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.955850160000000, 0.371342830000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.455850160000000, 0.128657170000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.044149840000000, 0.628657170000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.544149840000000, 0.871342830000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750722760000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749277240000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.249277240000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250722760000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.351982350000000, 0.662322020000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.851982350000000, 0.837677980000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.648017650000000, 0.337677980000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.148017650000000, 0.162322020000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.832114380000000, 0.833176730000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.332114380000000, 0.666823270000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.167885620000000, 0.166823270000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.667885620000000, 0.333176730000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: Tl # 17 coordinates: [ 0.148291530000000, 0.859322470000000, 0.741398440000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.648291530000000, 0.640677530000000, 0.758601560000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 19 coordinates: [ 0.851708470000000, 0.140677530000000, 0.741398440000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 20 coordinates: [ 0.351708470000000, 0.359322470000000, 0.758601560000000 ] mass: 204.383300 reduced_to: 20 - symbol: Tl # 21 coordinates: [ 0.851708470000000, 0.140677530000000, 0.258601560000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 22 coordinates: [ 0.351708470000000, 0.359322470000000, 0.241398440000000 ] mass: 204.383300 reduced_to: 22 - symbol: Tl # 23 coordinates: [ 0.148291530000000, 0.859322470000000, 0.258601560000000 ] mass: 204.383300 reduced_to: 23 - symbol: Tl # 24 coordinates: [ 0.648291530000000, 0.640677530000000, 0.241398440000000 ] mass: 204.383300 reduced_to: 24supercell: lattice: - [ 18.021544120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.281032950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.553441440000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.477925080000000, 0.371342830000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.977925080000000, 0.371342830000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.477925080000000, 0.371342830000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.977925080000000, 0.371342830000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.227925080000000, 0.128657170000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.727925080000000, 0.128657170000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.227925080000000, 0.128657170000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.727925080000000, 0.128657170000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.022074920000000, 0.628657170000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.522074920000000, 0.628657170000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.022074920000000, 0.628657170000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.522074920000000, 0.628657170000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.272074920000000, 0.871342830000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.772074920000000, 0.871342830000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.272074920000000, 0.871342830000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.772074920000000, 0.871342830000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375361380000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375361380000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875361380000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875361380000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.374638620000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.374638620000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.874638620000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.874638620000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.124638620000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.124638620000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.624638620000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.624638620000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125361380000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125361380000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625361380000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625361380000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.175991175000000, 0.662322020000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.675991175000000, 0.662322020000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.175991175000000, 0.662322020000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.675991175000000, 0.662322020000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.425991175000000, 0.837677980000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.925991175000000, 0.837677980000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.425991175000000, 0.837677980000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.925991175000000, 0.837677980000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.324008825000000, 0.337677980000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.824008825000000, 0.337677980000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.324008825000000, 0.337677980000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.824008825000000, 0.337677980000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.074008825000000, 0.162322020000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.574008825000000, 0.162322020000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.074008825000000, 0.162322020000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.574008825000000, 0.162322020000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.416057190000000, 0.833176730000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.916057190000000, 0.833176730000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.416057190000000, 0.833176730000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.916057190000000, 0.833176730000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.166057190000000, 0.666823270000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.666057190000000, 0.666823270000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.166057190000000, 0.666823270000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 53 - 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symbol: Tl # 65 coordinates: [ 0.074145765000000, 0.859322470000000, 0.370699220000000 ] mass: 204.383300 reduced_to: 65 - symbol: Tl # 66 coordinates: [ 0.574145765000000, 0.859322470000000, 0.370699220000000 ] mass: 204.383300 reduced_to: 65 - symbol: Tl # 67 coordinates: [ 0.074145765000000, 0.859322470000000, 0.870699220000000 ] mass: 204.383300 reduced_to: 65 - symbol: Tl # 68 coordinates: [ 0.574145765000000, 0.859322470000000, 0.870699220000000 ] mass: 204.383300 reduced_to: 65 - symbol: Tl # 69 coordinates: [ 0.324145765000000, 0.640677530000000, 0.379300780000000 ] mass: 204.383300 reduced_to: 69 - symbol: Tl # 70 coordinates: [ 0.824145765000000, 0.640677530000000, 0.379300780000000 ] mass: 204.383300 reduced_to: 69 - symbol: Tl # 71 coordinates: [ 0.324145765000000, 0.640677530000000, 0.879300780000000 ] mass: 204.383300 reduced_to: 69 - symbol: Tl # 72 coordinates: [ 0.824145765000000, 0.640677530000000, 0.879300780000000 ] mass: 204.383300 reduced_to: 69 - symbol: Tl # 73 coordinates: [ 0.425854235000000, 0.140677530000000, 0.370699220000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 74 coordinates: [ 0.925854235000000, 0.140677530000000, 0.370699220000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 75 coordinates: [ 0.425854235000000, 0.140677530000000, 0.870699220000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 76 coordinates: [ 0.925854235000000, 0.140677530000000, 0.870699220000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 77 coordinates: [ 0.175854235000000, 0.359322470000000, 0.379300780000000 ] mass: 204.383300 reduced_to: 77 - symbol: Tl # 78 coordinates: [ 0.675854235000000, 0.359322470000000, 0.379300780000000 ] mass: 204.383300 reduced_to: 77 - symbol: Tl # 79 coordinates: [ 0.175854235000000, 0.359322470000000, 0.879300780000000 ] mass: 204.383300 reduced_to: 77 - symbol: Tl # 80 coordinates: [ 0.675854235000000, 0.359322470000000, 0.879300780000000 ] mass: 204.383300 reduced_to: 77 - symbol: Tl # 81 coordinates: [ 0.425854235000000, 0.140677530000000, 0.129300780000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 82 coordinates: [ 0.925854235000000, 0.140677530000000, 0.129300780000000 ] mass: 204.383300 reduced_to: 81 - 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