# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/c9d0c7ed-b2b3-4fad-bde8-e5d8b485bfe7/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 TlSbSe2 / P2_1/m (11) / materials id 567318](https://mdr.nims.go.jp/datasets/dee8e985-9ac7-45c8-a7cf-2ba0b47856e7) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, -0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Se # 124 coordinates: [ 0.698462838452939, 0.437500000000000, 0.121188872216607 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.198462838452939, 0.687500000000000, 0.121188872216607 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.698462838452939, 0.687500000000000, 0.121188872216607 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.198462838452939, 0.937500000000000, 0.121188872216607 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 128 coordinates: [ 0.698462838452939, 0.937500000000000, 0.121188872216607 ] mass: 78.960000 reduced_to: 121nac: born_effective_charge: - # 1 (Tl) - [ 3.390789590000000, 0.000000000000000, -1.060079148750000 ] - [ 0.000000000000000, 1.789592100000000, 0.000000000000000 ] - [ -0.235577101250000, 0.000000000000000, 2.656478858749999 ] - # 2 (Tl) - [ 3.538031550000000, 0.000000000000000, 0.701247651250000 ] - [ 0.000000000000000, 1.290130820000000, 0.000000000000000 ] - [ 0.349029628750000, 0.000000000000000, 2.543015708750000 ] - # 3 (Tl) - [ 3.390789590000000, 0.000000000000000, -1.060079148750000 ] - [ 0.000000000000000, 1.789592100000000, 0.000000000000000 ] - [ -0.235577101250000, 0.000000000000000, 2.656478858749999 ] - # 4 (Tl) - [ 3.538031550000000, 0.000000000000000, 0.701247651250000 ] - [ 0.000000000000000, 1.290130820000000, 0.000000000000000 ] - [ 0.349029628750000, 0.000000000000000, 2.543015708750000 ] - # 5 (Sb) - [ 4.891443350000000, 0.000000000000000, 1.049471231250000 ] - [ 0.000000000000000, 6.955945850000000, 0.000000000000000 ] - [ 0.663010888750000, 0.000000000000000, 2.870508728750000 ] - # 6 (Sb) - [ 4.891443350000000, 0.000000000000000, 1.049471231250000 ] - [ 0.000000000000000, 6.955945850000000, 0.000000000000000 ] - [ 0.663010888750000, 0.000000000000000, 2.870508728750000 ] - # 7 (Sb) - [ 5.308976340000000, 0.000000000000000, -0.818609238750000 ] - [ 0.000000000000000, 7.164249720000000, 0.000000000000000 ] - [ -0.679077021250000, 0.000000000000000, 3.036306958750000 ] - # 8 (Sb) - [ 5.308976340000000, 0.000000000000000, -0.818609238750000 ] - [ 0.000000000000000, 7.164249720000000, 0.000000000000000 ] - [ -0.679077021250000, 0.000000000000000, 3.036306958750000 ] - # 9 (Se) - [ -4.361615780000000, 0.000000000000000, -0.452734178750000 ] - [ 0.000000000000000, -3.525792990000000, 0.000000000000000 ] - [ -0.060325991250000, 0.000000000000000, -2.556531551250000 ] - # 10 (Se) - [ -4.349915410000000, 0.000000000000000, 0.276161641250000 ] - [ 0.000000000000000, -3.654892710000000, 0.000000000000000 ] - [ -0.053998041250000, 0.000000000000000, -1.937316771250001 ] - # 11 (Se) - [ -4.349915410000000, 0.000000000000000, 0.276161641250000 ] - [ 0.000000000000000, -3.654892710000000, 0.000000000000000 ] - [ -0.053998041250000, 0.000000000000000, -1.937316771250001 ] - # 12 (Se) - [ -4.436171770000000, 0.000000000000000, -0.121431958750000 ] - [ 0.000000000000000, -4.962304970000000, 0.000000000000000 ] - [ 0.149235508750000, 0.000000000000000, -3.255089511250001 ] - # 13 (Se) - 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