# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/978615d0-4b12-4b4f-8c1c-e22d76bd6148/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 Ho2CdSe4 / Fd-3m (227) / materials id 4284](https://mdr.nims.go.jp/datasets/915b8aeb-f82f-4ebf-beb6-94792bb12760) ## Fulltext phonopy: version: "2.44.0" 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, 5.785475785000000, 5.785475785000000 ] # a - [ 5.785475785000000, 0.000000000000000, 5.785475785000000 ] # b - [ 5.785475785000000, 5.785475785000000, 0.000000000000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.854812193460911, 0.381729268846363, 0.381729268846363 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.868270731153637, 0.868270731153637, 0.868270731153637 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.868270731153637, 0.868270731153637, 0.395187806539089 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.868270731153637, 0.395187806539089, 0.868270731153637 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.381729268846363, 0.381729268846363, 0.854812193460911 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.381729268846363, 0.854812193460911, 0.381729268846363 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.395187806539089, 0.868270731153637, 0.868270731153637 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.381729268846363, 0.381729268846363, 0.381729268846363 ] mass: 78.960000 - 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, 0.625000000000000 ] mass: 164.930320 - symbol: Ho # 12 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 164.930320 - symbol: Ho # 13 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 164.930320 - symbol: Ho # 14 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ -0.086423315658213, 0.086423315658213, 0.086423315658213 ] # a* - [ 0.086423315658213, -0.086423315658213, 0.086423315658213 ] # b* - [ 0.086423315658213, 0.086423315658213, -0.086423315658213 ] # c*unit_cell: lattice: - [ 11.570951570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.570951570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.570951570000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.881729268846363, 0.118270731153637, 0.618270731153637 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.368270731153637, 0.368270731153637, 0.868270731153637 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.131729268846363, 0.131729268846363, 0.868270731153637 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.131729268846363, 0.368270731153637, 0.631729268846363 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.618270731153637, 0.118270731153637, 0.881729268846363 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.118270731153637, 0.881729268846363, 0.618270731153637 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.368270731153637, 0.131729268846363, 0.631729268846363 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.381729268846363, 0.881729268846363, 0.881729268846363 ] mass: 78.960000 reduced_to: 8 - 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symbol: Se # 18 coordinates: [ 0.868270731153637, 0.368270731153637, 0.368270731153637 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 19 coordinates: [ 0.631729268846363, 0.131729268846363, 0.368270731153637 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 20 coordinates: [ 0.631729268846363, 0.368270731153637, 0.131729268846363 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 21 coordinates: [ 0.118270731153637, 0.118270731153637, 0.381729268846363 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 22 coordinates: [ 0.618270731153637, 0.881729268846363, 0.118270731153637 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 23 coordinates: [ 0.868270731153637, 0.131729268846363, 0.131729268846363 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 24 coordinates: [ 0.881729268846363, 0.881729268846363, 0.381729268846363 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 25 coordinates: [ 0.381729268846363, 0.618270731153637, 0.618270731153637 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 26 coordinates: [ 0.868270731153637, 0.868270731153637, 0.868270731153637 ] mass: 78.960000 reduced_to: 2 - 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symbol: Ho # 54 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 42 - symbol: Ho # 55 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 43 - symbol: Ho # 56 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 44supercell: lattice: - [ 11.570951570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.570951570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.570951570000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.881729268846363, 0.118270731153637, 0.618270731153637 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.368270731153637, 0.368270731153637, 0.868270731153637 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.131729268846363, 0.131729268846363, 0.868270731153637 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.131729268846363, 0.368270731153637, 0.631729268846363 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.618270731153637, 0.118270731153637, 0.881729268846363 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.118270731153637, 0.881729268846363, 0.618270731153637 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.368270731153637, 0.131729268846363, 0.631729268846363 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.381729268846363, 0.881729268846363, 0.881729268846363 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.881729268846363, 0.618270731153637, 0.118270731153637 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.368270731153637, 0.868270731153637, 0.368270731153637 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 11 coordinates: [ 0.131729268846363, 0.631729268846363, 0.368270731153637 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 12 coordinates: [ 0.131729268846363, 0.868270731153637, 0.131729268846363 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 13 coordinates: [ 0.618270731153637, 0.618270731153637, 0.381729268846363 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 14 coordinates: [ 0.118270731153637, 0.381729268846363, 0.118270731153637 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 15 coordinates: [ 0.368270731153637, 0.631729268846363, 0.131729268846363 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 16 coordinates: [ 0.381729268846363, 0.381729268846363, 0.381729268846363 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 17 coordinates: [ 0.381729268846363, 0.118270731153637, 0.118270731153637 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 18 coordinates: [ 0.868270731153637, 0.368270731153637, 0.368270731153637 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 19 coordinates: [ 0.631729268846363, 0.131729268846363, 0.368270731153637 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 20 coordinates: [ 0.631729268846363, 0.368270731153637, 0.131729268846363 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 21 coordinates: [ 0.118270731153637, 0.118270731153637, 0.381729268846363 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 22 coordinates: [ 0.618270731153637, 0.881729268846363, 0.118270731153637 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 23 coordinates: [ 0.868270731153637, 0.131729268846363, 0.131729268846363 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 24 coordinates: [ 0.881729268846363, 0.881729268846363, 0.381729268846363 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 25 coordinates: [ 0.381729268846363, 0.618270731153637, 0.618270731153637 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 26 coordinates: [ 0.868270731153637, 0.868270731153637, 0.868270731153637 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 27 coordinates: [ 0.631729268846363, 0.631729268846363, 0.868270731153637 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 28 coordinates: [ 0.631729268846363, 0.868270731153637, 0.631729268846363 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 29 coordinates: [ 0.118270731153637, 0.618270731153637, 0.881729268846363 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 30 coordinates: [ 0.618270731153637, 0.381729268846363, 0.618270731153637 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 31 coordinates: [ 0.868270731153637, 0.631729268846363, 0.631729268846363 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 32 coordinates: [ 0.881729268846363, 0.381729268846363, 0.881729268846363 ] mass: 78.960000 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 - symbol: Ho # 41 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 41 - symbol: Ho # 42 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 42 - symbol: Ho # 43 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 43 - symbol: Ho # 44 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 44 - symbol: Ho # 45 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 41 - symbol: Ho # 46 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 42 - symbol: Ho # 47 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 43 - symbol: Ho # 48 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 44 - symbol: Ho # 49 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 41 - symbol: Ho # 50 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 42 - symbol: Ho # 51 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 43 - symbol: Ho # 52 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 44 - symbol: Ho # 53 coordinates: [ 0.625000000000000, 0.625000000000000, 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: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 43 - symbol: Ho # 56 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 44nac: born_effective_charge: - # 1 (Se) - [ -2.602348880000008, 0.363257859999999, 0.363257859999999 ] - [ 0.363257859999999, -2.602348880000008, -0.363257859999999 ] - [ 0.363257859999999, -0.363257859999999, -2.602348880000008 ] - # 2 (Se) - [ -2.602348880000008, -0.363257859999999, -0.363257859999999 ] - [ -0.363257859999999, -2.602348880000008, -0.363257859999999 ] - [ -0.363257859999999, -0.363257859999999, -2.602348880000008 ] - # 3 (Se) - [ -2.602348880000008, -0.363257859999999, 0.363257859999999 ] - [ -0.363257859999999, -2.602348880000008, 0.363257859999999 ] - [ 0.363257859999999, 0.363257859999999, -2.602348880000008 ] - # 4 (Se) - [ -2.602348880000008, 0.363257859999999, -0.363257859999999 ] - [ 0.363257859999999, -2.602348880000008, 0.363257859999999 ] - [ -0.363257859999999, 0.363257859999999, -2.602348880000008 ] - # 5 (Se) - [ -2.602348880000008, -0.363257859999999, 0.363257859999999 ] - [ -0.363257859999999, -2.602348880000008, 0.363257859999999 ] - [ 0.363257859999999, 0.363257859999999, -2.602348880000008 ] - # 6 (Se) - [ -2.602348880000008, 0.363257859999999, -0.363257859999999 ] - [ 0.363257859999999, -2.602348880000008, 0.363257859999999 ] - [ -0.363257859999999, 0.363257859999999, -2.602348880000008 ] - # 7 (Se) - [ -2.602348880000008, 0.363257859999999, 0.363257859999999 ] - [ 0.363257859999999, -2.602348880000008, -0.363257859999999 ] - [ 0.363257859999999, -0.363257859999999, -2.602348880000008 ] - # 8 (Se) - [ -2.602348880000008, -0.363257859999999, -0.363257859999999 ] - [ -0.363257859999999, -2.602348880000008, -0.363257859999999 ] - [ -0.363257859999999, -0.363257859999999, -2.602348880000008 ] - # 9 (Cd) - [ 2.768025480000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.768025480000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.768025480000005 ] - # 10 (Cd) - [ 2.768025480000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.768025480000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.768025480000005 ] - # 11 (Ho) - [ 3.820685020000011, 0.377265700000000, 0.377265700000000 ] - [ 0.377265700000000, 3.820685020000011, 0.377265700000000 ] - [ 0.377265700000000, 0.377265700000000, 3.820685020000011 ] - # 12 (Ho) - [ 3.820685020000011, -0.377265700000000, -0.377265700000000 ] - [ -0.377265700000000, 3.820685020000011, 0.377265700000000 ] - [ -0.377265700000000, 0.377265700000000, 3.820685020000011 ] - # 13 (Ho) - [ 3.820685020000011, -0.377265700000000, 0.377265700000000 ] - [ -0.377265700000000, 3.820685020000011, -0.377265700000000 ] - [ 0.377265700000000, -0.377265700000000, 3.820685020000011 ] - # 14 (Ho) - [ 3.820685020000011, 0.377265700000000, -0.377265700000000 ] - [ 0.377265700000000, 3.820685020000011, -0.377265700000000 ] - [ -0.377265700000000, -0.377265700000000, 3.820685020000011 ] dielectric_constant: - [ 8.719669539999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.719669539999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.719669539999996 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0099995427192408, 0.0000932795069225, -0.0000210793658794 ] - 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