# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f7254eb9-7f79-4f5f-a5da-f229327d06be/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 Y2CdS4 / Fd-3m (227) / materials id 35785](https://mdr.nims.go.jp/datasets/42059bb6-bbde-4b12-956e-f0ee88ebc5f0) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.566099725000000, 5.566099725000000 ] # a - [ 5.566099725000000, 0.000000000000000, 5.566099725000000 ] # b - [ 5.566099725000000, 5.566099725000000, 0.000000000000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: S # 3 coordinates: [ 0.368198482180017, 0.368198482180017, 0.368198482180017 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.354595446540051, 0.881801517819983, 0.881801517819983 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.881801517819983, 0.881801517819983, 0.354595446540051 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.368198482180017, 0.895404553459949, 0.368198482180017 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.881801517819983, 0.354595446540051, 0.881801517819983 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.368198482180017, 0.368198482180017, 0.895404553459949 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.881801517819983, 0.881801517819983, 0.881801517819983 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.895404553459949, 0.368198482180017, 0.368198482180017 ] mass: 32.065000 - symbol: Y # 11 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 88.905850 - symbol: Y # 12 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 88.905850 - symbol: Y # 13 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 88.905850 - symbol: Y # 14 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ -0.089829508040300, 0.089829508040300, 0.089829508040300 ] # a* - [ 0.089829508040300, -0.089829508040300, 0.089829508040300 ] # b* - [ 0.089829508040300, 0.089829508040300, -0.089829508040300 ] # c*unit_cell: lattice: - [ 11.132199450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.132199450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.132199450000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: S # 9 coordinates: [ 0.368198482180017, 0.868198482180017, 0.868198482180017 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.381801517819983, 0.118198482180017, 0.618198482180017 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.118198482180017, 0.118198482180017, 0.881801517819983 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.131801517819983, 0.868198482180017, 0.631801517819983 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.118198482180017, 0.381801517819983, 0.618198482180017 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.631801517819983, 0.131801517819983, 0.868198482180017 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.381801517819983, 0.381801517819983, 0.881801517819983 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.868198482180017, 0.131801517819983, 0.631801517819983 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.368198482180017, 0.368198482180017, 0.368198482180017 ] mass: 32.065000 reduced_to: 9 - 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symbol: Y # 41 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 42 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 88.905850 reduced_to: 42 - symbol: Y # 43 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 88.905850 reduced_to: 43 - symbol: Y # 44 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 88.905850 reduced_to: 44 - symbol: Y # 45 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 46 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 88.905850 reduced_to: 42 - symbol: Y # 47 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 88.905850 reduced_to: 43 - symbol: Y # 48 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 88.905850 reduced_to: 44 - symbol: Y # 49 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 50 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 88.905850 reduced_to: 42 - symbol: Y # 51 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 88.905850 reduced_to: 43 - symbol: Y # 52 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 88.905850 reduced_to: 44 - symbol: Y # 53 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 88.905850 reduced_to: 42 - symbol: Y # 55 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 88.905850 reduced_to: 43 - symbol: Y # 56 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 88.905850 reduced_to: 44nac: born_effective_charge: - # 1 (Cd) - [ 2.618358322857152, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.618358322857152, 0.000000000000000 ] - 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[ -0.227846620000001, 0.227846620000001, -2.524060547142862 ] - # 7 (S) - [ -2.524060547142862, 0.227846620000001, -0.227846620000001 ] - [ 0.227846620000001, -2.524060547142862, 0.227846620000001 ] - [ -0.227846620000001, 0.227846620000001, -2.524060547142862 ] - # 8 (S) - [ -2.524060547142862, -0.227846620000001, 0.227846620000001 ] - [ -0.227846620000001, -2.524060547142862, 0.227846620000001 ] - [ 0.227846620000001, 0.227846620000001, -2.524060547142862 ] - # 9 (S) - [ -2.524060547142862, -0.227846620000001, -0.227846620000001 ] - [ -0.227846620000001, -2.524060547142862, -0.227846620000001 ] - [ -0.227846620000001, -0.227846620000001, -2.524060547142862 ] - # 10 (S) - [ -2.524060547142862, 0.227846620000001, 0.227846620000001 ] - [ 0.227846620000001, -2.524060547142862, -0.227846620000001 ] - [ 0.227846620000001, -0.227846620000001, -2.524060547142862 ] - # 11 (Y) - [ 3.738941932857147, -0.410721600000001, -0.410721600000001 ] - [ -0.410721600000001, 3.738941932857147, 0.410721600000001 ] - [ -0.410721600000001, 0.410721600000001, 3.738941932857147 ] - # 12 (Y) - [ 3.738941932857147, 0.410721600000001, -0.410721600000001 ] - [ 0.410721600000001, 3.738941932857147, -0.410721600000001 ] - [ -0.410721600000001, -0.410721600000001, 3.738941932857147 ] - # 13 (Y) - [ 3.738941932857147, -0.410721600000001, 0.410721600000001 ] - [ -0.410721600000001, 3.738941932857147, -0.410721600000001 ] - [ 0.410721600000001, -0.410721600000001, 3.738941932857147 ] - # 14 (Y) - [ 3.738941932857147, 0.410721600000001, 0.410721600000001 ] - [ 0.410721600000001, 3.738941932857147, 0.410721600000001 ] - [ 0.410721600000001, 0.410721600000001, 3.738941932857147 ] dielectric_constant: - [ 6.477767169999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.477767169999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.477767169999995 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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