# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/0358e9de-ba09-4b93-8262-e2223ba0c4ef/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 Ho2CdS4 / Fd-3m (227) / materials id 6942](https://mdr.nims.go.jp/datasets/f813fbea-8cb2-4152-a230-d5e56a24f2bc) ## 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, 5.544322054999999, 5.544322054999999 ] # a - [ 5.544322054999999, 0.000000000000000, 5.544322054999999 ] # b - [ 5.544322054999999, 5.544322054999999, 0.000000000000000 ] # c points: - symbol: S # 1 coordinates: [ 0.853576078467929, 0.382141307177357, 0.382141307177357 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.867858692822643, 0.867858692822643, 0.396423921532071 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.867858692822643, 0.396423921532071, 0.867858692822643 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.867858692822643, 0.867858692822643, 0.867858692822643 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.382141307177357, 0.853576078467929, 0.382141307177357 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.382141307177357, 0.382141307177357, 0.382141307177357 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.396423921532071, 0.867858692822643, 0.867858692822643 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.382141307177357, 0.382141307177357, 0.853576078467929 ] mass: 32.065000 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 - symbol: Ho # 11 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 164.930320 - symbol: Ho # 12 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 164.930320 - symbol: Ho # 13 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 164.930320 - symbol: Ho # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ -0.090182351429078, 0.090182351429078, 0.090182351429078 ] # a* - [ 0.090182351429078, -0.090182351429078, 0.090182351429078 ] # b* - [ 0.090182351429078, 0.090182351429078, -0.090182351429078 ] # c*unit_cell: lattice: - [ 11.088644109999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.088644109999999, 0.000000000000000 ] # b - 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symbol: S # 32 coordinates: [ 0.117858692822643, 0.617858692822643, 0.882141307177357 ] mass: 32.065000 reduced_to: 8 - symbol: Cd # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 38 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 34 - 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symbol: Ho # 50 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 42 - symbol: Ho # 51 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 43 - symbol: Ho # 52 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 44 - symbol: Ho # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 41 - symbol: Ho # 54 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 42 - symbol: Ho # 55 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 43 - symbol: Ho # 56 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 44nac: born_effective_charge: - # 1 (S) - [ -2.559704580000008, 0.219813850000001, 0.219813850000001 ] - [ 0.219813850000001, -2.559704580000008, -0.219813850000001 ] - [ 0.219813850000001, -0.219813850000001, -2.559704580000008 ] - # 2 (S) - [ -2.559704580000008, -0.219813850000001, 0.219813850000001 ] - [ -0.219813850000001, -2.559704580000008, 0.219813850000001 ] - [ 0.219813850000001, 0.219813850000001, -2.559704580000008 ] - # 3 (S) - [ -2.559704580000008, 0.219813850000001, -0.219813850000001 ] - [ 0.219813850000001, -2.559704580000008, 0.219813850000001 ] - [ -0.219813850000001, 0.219813850000001, -2.559704580000008 ] - # 4 (S) - [ -2.559704580000008, -0.219813850000001, -0.219813850000001 ] - [ -0.219813850000001, -2.559704580000008, -0.219813850000001 ] - [ -0.219813850000001, -0.219813850000001, -2.559704580000008 ] - # 5 (S) - [ -2.559704580000008, 0.219813850000001, -0.219813850000001 ] - [ 0.219813850000001, -2.559704580000008, 0.219813850000001 ] - [ -0.219813850000001, 0.219813850000001, -2.559704580000008 ] - # 6 (S) - [ -2.559704580000008, -0.219813850000001, -0.219813850000001 ] - [ -0.219813850000001, -2.559704580000008, -0.219813850000001 ] - 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[ -0.434190410000000, -0.434190410000000, 3.812090300000011 ] - # 12 (Ho) - [ 3.812090300000011, -0.434190410000000, -0.434190410000000 ] - [ -0.434190410000000, 3.812090300000011, 0.434190410000000 ] - [ -0.434190410000000, 0.434190410000000, 3.812090300000011 ] - # 13 (Ho) - [ 3.812090300000011, 0.434190410000000, 0.434190410000000 ] - [ 0.434190410000000, 3.812090300000011, 0.434190410000000 ] - [ 0.434190410000000, 0.434190410000000, 3.812090300000011 ] - # 14 (Ho) - [ 3.812090300000011, -0.434190410000000, 0.434190410000000 ] - [ -0.434190410000000, 3.812090300000011, -0.434190410000000 ] - [ 0.434190410000000, -0.434190410000000, 3.812090300000011 ] dielectric_constant: - [ 6.552598460000007, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.552598460000007, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.552598460000007 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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