# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a74ca2fd-126b-4e04-baa4-47aaf01fa142/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 [First-principles lattice thermal conductivity calculation for AlTlSe2 / I4/mcm (140) / materials id 9579](https://mdr.nims.go.jp/datasets/70bb6ec5-9785-4bf3-a159-20a74d96081f) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.985582270000000, 3.985582270000000, 3.162528590000000 ] # a - [ 3.985582270000000, -3.985582270000000, 3.162528590000000 ] # b - [ 3.985582270000000, 3.985582270000000, -3.162528590000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Se # 3 coordinates: [ 0.162727721356122, 0.337272278643878, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.337272278643878, 0.837272278643878, 0.174544557287756 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.837272278643878, 0.662727721356122, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.662727721356122, 0.162727721356122, 0.825455442712244 ] mass: 78.960000 - symbol: Tl # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.125452183928949, 0.158101337512335 ] # a* - [ 0.125452183928949, 0.000000000000000, 0.158101337512335 ] # b* - [ 0.125452183928949, 0.125452183928949, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.971164540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.971164540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.325057180000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.337272278643878, 0.162727721356122, 0.000000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.337272278643878, 0.837272278643878, 0.500000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.662727721356122, 0.837272278643878, 0.000000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.662727721356122, 0.162727721356122, 0.500000000000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.837272278643878, 0.662727721356122, 0.500000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 10 coordinates: [ 0.837272278643878, 0.337272278643878, 0.000000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 11 coordinates: [ 0.162727721356122, 0.337272278643878, 0.500000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.162727721356122, 0.662727721356122, 0.000000000000000 ] mass: 78.960000 reduced_to: 8 - symbol: Tl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 14 - symbol: Tl # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 14supercell: lattice: - [ 15.942329080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.942329080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.650114360000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Se # 33 coordinates: [ 0.168636139321939, 0.081363860678061, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.668636139321939, 0.081363860678061, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.168636139321939, 0.581363860678061, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.668636139321939, 0.581363860678061, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.168636139321939, 0.081363860678061, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.668636139321939, 0.081363860678061, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.168636139321939, 0.581363860678061, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.668636139321939, 0.581363860678061, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.168636139321939, 0.418636139321939, 0.250000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.668636139321939, 0.418636139321939, 0.250000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.168636139321939, 0.918636139321939, 0.250000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.668636139321939, 0.918636139321939, 0.250000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.168636139321939, 0.418636139321939, 0.750000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.668636139321939, 0.418636139321939, 0.750000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.168636139321939, 0.918636139321939, 0.750000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.668636139321939, 0.918636139321939, 0.750000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.331363860678061, 0.418636139321939, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.831363860678061, 0.418636139321939, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.331363860678061, 0.918636139321939, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.831363860678061, 0.918636139321939, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.331363860678061, 0.418636139321939, 0.500000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.831363860678061, 0.418636139321939, 0.500000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.331363860678061, 0.918636139321939, 0.500000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.831363860678061, 0.918636139321939, 0.500000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.331363860678061, 0.081363860678061, 0.250000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.831363860678061, 0.081363860678061, 0.250000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.331363860678061, 0.581363860678061, 0.250000000000000 ] mass: 78.960000 reduced_to: 57 - 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symbol: Se # 96 coordinates: [ 0.581363860678061, 0.831363860678061, 0.500000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Tl # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 105nac: born_effective_charge: - # 1 (Al) - [ 1.910873687500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.910873687500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.467954807500000 ] - # 2 (Al) - [ 1.910873687500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.910873687500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.467954807500000 ] - # 3 (Se) - [ -2.266164112500000, 0.094460840000000, 0.000000000000000 ] - [ 0.094460840000000, -2.266164112500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.768393652500000 ] - # 4 (Se) - [ -2.266164112500000, -0.094460840000000, 0.000000000000000 ] - [ -0.094460840000000, -2.266164112500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.768393652500000 ] - # 5 (Se) - [ -2.266164112500000, 0.094460840000000, 0.000000000000000 ] - [ 0.094460840000000, -2.266164112500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.768393652500000 ] - # 6 (Se) - [ -2.266164112500000, -0.094460840000000, 0.000000000000000 ] - [ -0.094460840000000, -2.266164112500000, 0.000000000000000 ] - 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