# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/88174035-c0e3-4835-9425-4a44a1c407bd/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 TlAg3S2 / Pbcn (60) / materials id 4762](https://mdr.nims.go.jp/datasets/137a3fb0-07ad-4db2-ac74-386f3d75e17d) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.076245450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.700573770000000, 0.000000000000000 ] # b - 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symbol: Ag # 20 coordinates: [ 0.500000000000000, 0.180350650000000, 0.250000000000000 ] mass: 107.868200 - symbol: Tl # 21 coordinates: [ 0.000000000000000, 0.928411150000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 22 coordinates: [ 0.500000000000000, 0.571588850000000, 0.250000000000000 ] mass: 204.383300 - symbol: Tl # 23 coordinates: [ 0.000000000000000, 0.071588850000000, 0.250000000000000 ] mass: 204.383300 - symbol: Tl # 24 coordinates: [ 0.500000000000000, 0.428411150000000, 0.750000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.123819911887398, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.114934948709710, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.145097860301489 ] # c*unit_cell: lattice: - [ 8.076245450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.700573770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.891900390000000 ] # c points: - 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symbol: Ag # 38 coordinates: [ 0.829834735000000, 0.097143680000000, 0.441129755000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 39 coordinates: [ 0.329834735000000, 0.097143680000000, 0.941129755000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 40 coordinates: [ 0.829834735000000, 0.097143680000000, 0.941129755000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 41 coordinates: [ 0.079834735000000, 0.402856320000000, 0.058870245000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 42 coordinates: [ 0.579834735000000, 0.402856320000000, 0.058870245000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 43 coordinates: [ 0.079834735000000, 0.402856320000000, 0.558870245000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 44 coordinates: [ 0.579834735000000, 0.402856320000000, 0.558870245000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 45 coordinates: [ 0.170165265000000, 0.097143680000000, 0.308870245000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 46 coordinates: [ 0.670165265000000, 0.097143680000000, 0.308870245000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 47 coordinates: [ 0.170165265000000, 0.097143680000000, 0.808870245000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 48 coordinates: [ 0.670165265000000, 0.097143680000000, 0.808870245000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 49 coordinates: [ 0.170165265000000, 0.902856320000000, 0.058870245000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 50 coordinates: [ 0.670165265000000, 0.902856320000000, 0.058870245000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 51 coordinates: [ 0.170165265000000, 0.902856320000000, 0.558870245000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 52 coordinates: [ 0.670165265000000, 0.902856320000000, 0.558870245000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 53 coordinates: [ 0.079834735000000, 0.597143680000000, 0.308870245000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 54 coordinates: [ 0.579834735000000, 0.597143680000000, 0.308870245000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 55 coordinates: [ 0.079834735000000, 0.597143680000000, 0.808870245000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 56 coordinates: [ 0.579834735000000, 0.597143680000000, 0.808870245000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 57 coordinates: [ 0.420165265000000, 0.597143680000000, 0.441129755000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 58 coordinates: [ 0.920165265000000, 0.597143680000000, 0.441129755000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 59 coordinates: [ 0.420165265000000, 0.597143680000000, 0.941129755000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 60 coordinates: [ 0.920165265000000, 0.597143680000000, 0.941129755000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 61 coordinates: [ 0.329834735000000, 0.902856320000000, 0.191129755000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 62 coordinates: [ 0.829834735000000, 0.902856320000000, 0.191129755000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 63 coordinates: [ 0.329834735000000, 0.902856320000000, 0.691129755000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 64 coordinates: [ 0.829834735000000, 0.902856320000000, 0.691129755000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 65 coordinates: [ 0.000000000000000, 0.680350650000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 66 coordinates: [ 0.500000000000000, 0.680350650000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 67 coordinates: [ 0.000000000000000, 0.680350650000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 68 coordinates: [ 0.500000000000000, 0.680350650000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 69 coordinates: [ 0.250000000000000, 0.819649350000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 70 coordinates: [ 0.750000000000000, 0.819649350000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 71 coordinates: [ 0.250000000000000, 0.819649350000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 72 coordinates: [ 0.750000000000000, 0.819649350000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 73 coordinates: [ 0.420165265000000, 0.402856320000000, 0.191129755000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 74 coordinates: [ 0.920165265000000, 0.402856320000000, 0.191129755000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 75 coordinates: [ 0.420165265000000, 0.402856320000000, 0.691129755000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 76 coordinates: [ 0.920165265000000, 0.402856320000000, 0.691129755000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 77 coordinates: [ 0.250000000000000, 0.180350650000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 78 coordinates: [ 0.750000000000000, 0.180350650000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 79 coordinates: [ 0.250000000000000, 0.180350650000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 80 coordinates: [ 0.750000000000000, 0.180350650000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 77 - symbol: Tl # 81 coordinates: [ 0.000000000000000, 0.928411150000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 82 coordinates: [ 0.500000000000000, 0.928411150000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 83 coordinates: [ 0.000000000000000, 0.928411150000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 84 coordinates: [ 0.500000000000000, 0.928411150000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 85 coordinates: [ 0.250000000000000, 0.571588850000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 86 coordinates: [ 0.750000000000000, 0.571588850000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 87 coordinates: [ 0.250000000000000, 0.571588850000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 88 coordinates: [ 0.750000000000000, 0.571588850000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 89 coordinates: [ 0.000000000000000, 0.071588850000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 90 coordinates: [ 0.500000000000000, 0.071588850000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 91 coordinates: [ 0.000000000000000, 0.071588850000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 92 coordinates: [ 0.500000000000000, 0.071588850000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 93 coordinates: [ 0.250000000000000, 0.428411150000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 93 - symbol: Tl # 94 coordinates: [ 0.750000000000000, 0.428411150000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 93 - symbol: Tl # 95 coordinates: [ 0.250000000000000, 0.428411150000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 93 - symbol: Tl # 96 coordinates: [ 0.750000000000000, 0.428411150000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 93born_effective_charge:- # 1 (S) - [ -4.037394560000000, -0.154449940000000, 0.307985010000000 ] - [ 0.288249090000000, -3.007523980000001, -0.511252480000000 ] - [ 0.417751730000000, -0.371354340000000, -2.868176890000000 ]- # 2 (S) - [ -4.037394560000000, -0.154449940000000, -0.307985010000000 ] - [ 0.288249090000000, -3.007523980000001, 0.511252480000000 ] - [ -0.417751730000000, 0.371354340000000, -2.868176890000000 ]- # 3 (S) - [ -4.037394560000000, 0.154449940000000, -0.307985010000000 ] - [ -0.288249090000000, -3.007523980000001, -0.511252480000000 ] - [ -0.417751730000000, -0.371354340000000, -2.868176890000000 ]- # 4 (S) - [ -4.037394560000000, 0.154449940000000, 0.307985010000000 ] - [ -0.288249090000000, -3.007523980000001, 0.511252480000000 ] - [ 0.417751730000000, 0.371354340000000, -2.868176890000000 ]- # 5 (S) - [ -4.037394560000000, 0.154449940000000, -0.307985010000000 ] - [ -0.288249090000000, -3.007523980000001, -0.511252480000000 ] - [ -0.417751730000000, -0.371354340000000, -2.868176890000000 ]- # 6 (S) - [ -4.037394560000000, 0.154449940000000, 0.307985010000000 ] - [ -0.288249090000000, -3.007523980000001, 0.511252480000000 ] - [ 0.417751730000000, 0.371354340000000, -2.868176890000000 ]- # 7 (S) - [ -4.037394560000000, -0.154449940000000, 0.307985010000000 ] - [ 0.288249090000000, -3.007523980000001, -0.511252480000000 ] - [ 0.417751730000000, -0.371354340000000, -2.868176890000000 ]- # 8 (S) - [ -4.037394560000000, -0.154449940000000, -0.307985010000000 ] - [ 0.288249090000000, -3.007523980000001, 0.511252480000000 ] - [ -0.417751730000000, 0.371354340000000, -2.868176890000000 ]- # 9 (Ag) - [ 2.302361800000000, 0.000000000000000, -0.707503060000000 ] - [ 0.000000000000000, 0.751734840000000, 0.000000000000000 ] - [ -0.254797540000000, 0.000000000000000, 1.067690520000000 ]- # 10 (Ag) - [ 1.435491040000000, 0.423560580000000, 0.189553990000000 ] - [ 0.178694030000000, 1.360460250000000, -0.378235510000000 ] - [ -0.037976970000000, -0.094525610000000, 1.341214460000000 ]- # 11 (Ag) - [ 1.435491040000000, -0.423560580000000, -0.189553990000000 ] - [ -0.178694030000000, 1.360460250000000, -0.378235510000000 ] - [ 0.037976970000000, -0.094525610000000, 1.341214460000000 ]- # 12 (Ag) - [ 1.435491040000000, -0.423560580000000, 0.189553990000000 ] - [ -0.178694030000000, 1.360460250000000, 0.378235510000000 ] - [ -0.037976970000000, 0.094525610000000, 1.341214460000000 ]- # 13 (Ag) - [ 1.435491040000000, 0.423560580000000, 0.189553990000000 ] - [ 0.178694030000000, 1.360460250000000, -0.378235510000000 ] - [ -0.037976970000000, -0.094525610000000, 1.341214460000000 ]- # 14 (Ag) - [ 1.435491040000000, 0.423560580000000, -0.189553990000000 ] - [ 0.178694030000000, 1.360460250000000, 0.378235510000000 ] - [ 0.037976970000000, 0.094525610000000, 1.341214460000000 ]- # 15 (Ag) - [ 1.435491040000000, -0.423560580000000, -0.189553990000000 ] - [ -0.178694030000000, 1.360460250000000, -0.378235510000000 ] - [ 0.037976970000000, -0.094525610000000, 1.341214460000000 ]- # 16 (Ag) - [ 1.435491040000000, -0.423560580000000, 0.189553990000000 ] - [ -0.178694030000000, 1.360460250000000, 0.378235510000000 ] - [ -0.037976970000000, 0.094525610000000, 1.341214460000000 ]- # 17 (Ag) - [ 2.302361800000000, 0.000000000000000, -0.707503060000000 ] - [ 0.000000000000000, 0.751734840000000, 0.000000000000000 ] - [ -0.254797540000000, 0.000000000000000, 1.067690520000000 ]- # 18 (Ag) - [ 2.302361800000000, 0.000000000000000, 0.707503060000000 ] - 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