# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/3194210b-f837-4fd7-bdfe-8dbb77d10a41/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 TaCu3S4 / P-43m (215) / materials id 10748](https://mdr.nims.go.jp/datasets/be833725-b275-4f3f-9dca-640c9cded97f) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-43m" number: 215 Hall_symbol: "P -4 2 3"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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.417313080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.417313080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.417313080000000 ] # c points: - symbol: S # 1 coordinates: [ 0.245701877398978, 0.754298122601022, 0.754298122601022 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.754298122601022, 0.754298122601022, 0.245701877398978 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.754298122601022, 0.245701877398978, 0.754298122601022 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.245701877398978, 0.245701877398978, 0.245701877398978 ] mass: 32.065000 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Ta # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.184593355641908, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.184593355641908, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.184593355641908 ] # c*unit_cell: lattice: - [ 5.417313080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.417313080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.417313080000000 ] # c points: - symbol: S # 1 coordinates: [ 0.245701877398978, 0.754298122601022, 0.754298122601022 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.754298122601022, 0.754298122601022, 0.245701877398978 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.754298122601022, 0.245701877398978, 0.754298122601022 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.245701877398978, 0.245701877398978, 0.245701877398978 ] mass: 32.065000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 8supercell: lattice: - [ 10.834626159999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.834626159999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.834626159999999 ] # c points: - symbol: S # 1 coordinates: [ 0.122850938699489, 0.377149061300511, 0.377149061300511 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.622850938699489, 0.377149061300511, 0.377149061300511 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.122850938699489, 0.877149061300511, 0.377149061300511 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.622850938699489, 0.877149061300511, 0.377149061300511 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.122850938699489, 0.377149061300511, 0.877149061300511 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.622850938699489, 0.377149061300511, 0.877149061300511 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.122850938699489, 0.877149061300511, 0.877149061300511 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.622850938699489, 0.877149061300511, 0.877149061300511 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.377149061300511, 0.377149061300511, 0.122850938699489 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.877149061300511, 0.377149061300511, 0.122850938699489 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.377149061300511, 0.877149061300511, 0.122850938699489 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.877149061300511, 0.877149061300511, 0.122850938699489 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.377149061300511, 0.377149061300511, 0.622850938699489 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.877149061300511, 0.377149061300511, 0.622850938699489 ] mass: 32.065000 reduced_to: 9 - symbol: S # 15 coordinates: [ 0.377149061300511, 0.877149061300511, 0.622850938699489 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.877149061300511, 0.877149061300511, 0.622850938699489 ] mass: 32.065000 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.377149061300511, 0.122850938699489, 0.377149061300511 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.877149061300511, 0.122850938699489, 0.377149061300511 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.377149061300511, 0.622850938699489, 0.377149061300511 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.877149061300511, 0.622850938699489, 0.377149061300511 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.377149061300511, 0.122850938699489, 0.877149061300511 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.877149061300511, 0.122850938699489, 0.877149061300511 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.377149061300511, 0.622850938699489, 0.877149061300511 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.877149061300511, 0.622850938699489, 0.877149061300511 ] mass: 32.065000 reduced_to: 17 - symbol: S # 25 coordinates: [ 0.122850938699489, 0.122850938699489, 0.122850938699489 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.622850938699489, 0.122850938699489, 0.122850938699489 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.122850938699489, 0.622850938699489, 0.122850938699489 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.622850938699489, 0.622850938699489, 0.122850938699489 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.122850938699489, 0.122850938699489, 0.622850938699489 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.622850938699489, 0.122850938699489, 0.622850938699489 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.122850938699489, 0.622850938699489, 0.622850938699489 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.622850938699489, 0.622850938699489, 0.622850938699489 ] mass: 32.065000 reduced_to: 25 - symbol: Cu # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Ta # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 57nac: born_effective_charge: - # 1 (S) - [ -0.676114110000000, 0.431330310000000, 0.431330310000000 ] - [ 0.431330310000000, -0.676114110000000, -0.431330310000000 ] - [ 0.431330310000000, -0.431330310000000, -0.676114110000000 ] - # 2 (S) - [ -0.676114110000000, -0.431330310000000, 0.431330310000000 ] - 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