# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/fcc78a10-c4f8-424b-98cb-0d21db830e09/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 Zn3CdS4 / P-43m (215) / materials id 981379](https://mdr.nims.go.jp/datasets/ea1276fe-10b8-4edc-8da2-267b8c121b8d) ## 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: - [ 5.471677019999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.471677019999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.471677019999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: S # 5 coordinates: [ 0.262601402023522, 0.262601402023522, 0.262601402023522 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.737398597976478, 0.737398597976478, 0.262601402023522 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.262601402023522, 0.737398597976478, 0.737398597976478 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.737398597976478, 0.262601402023522, 0.737398597976478 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.182759325220552, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.182759325220552, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.182759325220552 ] # c*unit_cell: lattice: - [ 5.471677019999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.471677019999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.471677019999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.262601402023522, 0.262601402023522, 0.262601402023522 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.737398597976478, 0.737398597976478, 0.262601402023522 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.262601402023522, 0.737398597976478, 0.737398597976478 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.737398597976478, 0.262601402023522, 0.737398597976478 ] mass: 32.065000 reduced_to: 8supercell: lattice: - [ 10.943354039999997, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.943354039999997, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.943354039999997 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Cd # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: S # 33 coordinates: [ 0.131300701011761, 0.131300701011761, 0.131300701011761 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.631300701011761, 0.131300701011761, 0.131300701011761 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.131300701011761, 0.631300701011761, 0.131300701011761 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.631300701011761, 0.631300701011761, 0.131300701011761 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.131300701011761, 0.131300701011761, 0.631300701011761 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.631300701011761, 0.131300701011761, 0.631300701011761 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.131300701011761, 0.631300701011761, 0.631300701011761 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.631300701011761, 0.631300701011761, 0.631300701011761 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.368699298988239, 0.368699298988239, 0.131300701011761 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.868699298988239, 0.368699298988239, 0.131300701011761 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.368699298988239, 0.868699298988239, 0.131300701011761 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.868699298988239, 0.868699298988239, 0.131300701011761 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.368699298988239, 0.368699298988239, 0.631300701011761 ] mass: 32.065000 reduced_to: 41 - symbol: S # 46 coordinates: [ 0.868699298988239, 0.368699298988239, 0.631300701011761 ] mass: 32.065000 reduced_to: 41 - symbol: S # 47 coordinates: [ 0.368699298988239, 0.868699298988239, 0.631300701011761 ] mass: 32.065000 reduced_to: 41 - symbol: S # 48 coordinates: [ 0.868699298988239, 0.868699298988239, 0.631300701011761 ] mass: 32.065000 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.131300701011761, 0.368699298988239, 0.368699298988239 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.631300701011761, 0.368699298988239, 0.368699298988239 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.131300701011761, 0.868699298988239, 0.368699298988239 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.631300701011761, 0.868699298988239, 0.368699298988239 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.131300701011761, 0.368699298988239, 0.868699298988239 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.631300701011761, 0.368699298988239, 0.868699298988239 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.131300701011761, 0.868699298988239, 0.868699298988239 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.631300701011761, 0.868699298988239, 0.868699298988239 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.368699298988239, 0.131300701011761, 0.368699298988239 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.868699298988239, 0.131300701011761, 0.368699298988239 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.368699298988239, 0.631300701011761, 0.368699298988239 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.868699298988239, 0.631300701011761, 0.368699298988239 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.368699298988239, 0.131300701011761, 0.868699298988239 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.868699298988239, 0.131300701011761, 0.868699298988239 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.368699298988239, 0.631300701011761, 0.868699298988239 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.868699298988239, 0.631300701011761, 0.868699298988239 ] mass: 32.065000 reduced_to: 57nac: born_effective_charge: - # 1 (Zn) - [ 2.182137888749999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.925785308750001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.925785308750001 ] - # 2 (Zn) - [ 1.925785308750001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.182137888749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.925785308750001 ] - # 3 (Zn) - [ 1.925785308750001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.925785308750001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.182137888749999 ] - # 4 (Cd) - [ 2.108088738749999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.108088738749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.108088738749999 ] - # 5 (S) - [ -2.035449311250000, 0.052163510000000, 0.052163510000000 ] - [ 0.052163510000000, -2.035449311250000, 0.052163510000000 ] - [ 0.052163510000000, 0.052163510000000, -2.035449311250000 ] - # 6 (S) - [ -2.035449311250000, 0.052163510000000, -0.052163510000000 ] - [ 0.052163510000000, -2.035449311250000, -0.052163510000000 ] - [ -0.052163510000000, -0.052163510000000, -2.035449311250000 ] - # 7 (S) - [ -2.035449311250000, -0.052163510000000, -0.052163510000000 ] - [ -0.052163510000000, -2.035449311250000, 0.052163510000000 ] - 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