# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a9572f97-14e1-4890-be62-ba4b5cad9b03/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 Y3Sb4Au3 / I-43d (220) / materials id 13654](https://mdr.nims.go.jp/datasets/1f91ef62-aec8-4c7f-b018-951ea92e87b6) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-43d" number: 220 Hall_symbol: "I -4bd 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.895274240000000, 4.895274240000000, 4.895274240000000 ] # a - [ 4.895274240000000, -4.895274240000000, 4.895274240000000 ] # b - [ 4.895274240000000, 4.895274240000000, -4.895274240000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 88.905850 - symbol: Y # 2 coordinates: [ 0.875000000000000, 0.250000000000000, 0.125000000000000 ] mass: 88.905850 - symbol: Y # 3 coordinates: [ 0.625000000000000, 0.750000000000000, 0.375000000000000 ] mass: 88.905850 - symbol: Y # 4 coordinates: [ 0.250000000000000, 0.125000000000000, 0.875000000000000 ] mass: 88.905850 - symbol: Y # 5 coordinates: [ 0.750000000000000, 0.375000000000000, 0.625000000000000 ] mass: 88.905850 - symbol: Y # 6 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 88.905850 - symbol: Sb # 7 coordinates: [ 0.177334498434214, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.177334498434214 ] mass: 121.760000 - symbol: Sb # 9 coordinates: [ 0.322665501565786, 0.322665501565786, 0.322665501565786 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.677334498434214 ] mass: 121.760000 - symbol: Sb # 11 coordinates: [ 0.000000000000000, 0.677334498434214, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 12 coordinates: [ 0.822665501565786, 0.822665501565786, 0.822665501565786 ] mass: 121.760000 - symbol: Sb # 13 coordinates: [ 0.000000000000000, 0.177334498434214, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.677334498434214, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Au # 15 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 196.966569 - symbol: Au # 16 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ] mass: 196.966569 - symbol: Au # 17 coordinates: [ 0.125000000000000, 0.750000000000000, 0.875000000000000 ] mass: 196.966569 - symbol: Au # 18 coordinates: [ 0.375000000000000, 0.250000000000000, 0.625000000000000 ] mass: 196.966569 - symbol: Au # 19 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 196.966569 - symbol: Au # 20 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.102139323659220, 0.102139323659220 ] # a* - [ 0.102139323659220, 0.000000000000000, 0.102139323659220 ] # b* - [ 0.102139323659220, 0.102139323659220, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.790548480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.790548480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.790548480000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 3 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 3 - 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symbol: Sb # 22 coordinates: [ 0.838667249217107, 0.338667249217107, 0.161332750782893 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 23 coordinates: [ 0.661332750782893, 0.661332750782893, 0.661332750782893 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 24 coordinates: [ 0.588667249217107, 0.088667249217107, 0.411332750782893 ] mass: 121.760000 reduced_to: 16 - symbol: Sb # 25 coordinates: [ 0.588667249217107, 0.911332750782893, 0.088667249217107 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 26 coordinates: [ 0.911332750782893, 0.911332750782893, 0.911332750782893 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 27 coordinates: [ 0.838667249217107, 0.661332750782893, 0.338667249217107 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 28 coordinates: [ 0.411332750782893, 0.588667249217107, 0.088667249217107 ] mass: 121.760000 reduced_to: 20 - symbol: Au # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 29 - symbol: Au # 30 coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 30 - symbol: Au # 31 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 32 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 32 - symbol: Au # 33 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 34 coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 34 - symbol: Au # 35 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 29 - symbol: Au # 36 coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 30 - symbol: Au # 37 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 38 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 32 - symbol: Au # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 40 coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 34supercell: lattice: - [ 9.790548480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.790548480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.790548480000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 3 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.375000000000000, 0.500000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 5 coordinates: [ 0.625000000000000, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 88.905850 reduced_to: 6 - symbol: Y # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 8 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 9 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 10 coordinates: [ 0.875000000000000, 0.000000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 11 coordinates: [ 0.125000000000000, 0.500000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 88.905850 reduced_to: 6 - symbol: Sb # 13 coordinates: [ 0.161332750782893, 0.838667249217107, 0.338667249217107 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.338667249217107, 0.838667249217107, 0.661332750782893 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.161332750782893, 0.161332750782893, 0.161332750782893 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.088667249217107, 0.588667249217107, 0.911332750782893 ] mass: 121.760000 reduced_to: 16 - symbol: Sb # 17 coordinates: [ 0.088667249217107, 0.411332750782893, 0.588667249217107 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.411332750782893, 0.411332750782893, 0.411332750782893 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 19 coordinates: [ 0.338667249217107, 0.161332750782893, 0.838667249217107 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.911332750782893, 0.088667249217107, 0.588667249217107 ] mass: 121.760000 reduced_to: 20 - symbol: Sb # 21 coordinates: [ 0.661332750782893, 0.338667249217107, 0.838667249217107 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 22 coordinates: [ 0.838667249217107, 0.338667249217107, 0.161332750782893 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 23 coordinates: [ 0.661332750782893, 0.661332750782893, 0.661332750782893 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 24 coordinates: [ 0.588667249217107, 0.088667249217107, 0.411332750782893 ] mass: 121.760000 reduced_to: 16 - symbol: Sb # 25 coordinates: [ 0.588667249217107, 0.911332750782893, 0.088667249217107 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 26 coordinates: [ 0.911332750782893, 0.911332750782893, 0.911332750782893 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 27 coordinates: [ 0.838667249217107, 0.661332750782893, 0.338667249217107 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 28 coordinates: [ 0.411332750782893, 0.588667249217107, 0.088667249217107 ] mass: 121.760000 reduced_to: 20 - symbol: Au # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 29 - symbol: Au # 30 coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 30 - symbol: Au # 31 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 32 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 32 - symbol: Au # 33 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 34 coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 34 - symbol: Au # 35 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 29 - symbol: Au # 36 coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 30 - symbol: Au # 37 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 38 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 32 - symbol: Au # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 40 coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 34nac: born_effective_charge: - # 1 (Y) - [ 2.434452277000001, -0.004594790000000, 0.000000000000000 ] - [ 0.004594790000000, 2.434452277000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.256006447000000 ] - # 2 (Y) - [ 2.434452277000001, 0.000000000000000, -0.004594790000000 ] - [ 0.000000000000000, 4.256006447000000, 0.000000000000000 ] - [ 0.004594790000000, 0.000000000000000, 2.434452277000001 ] - # 3 (Y) - [ 2.434452277000001, 0.000000000000000, 0.004594790000000 ] - [ 0.000000000000000, 4.256006447000000, 0.000000000000000 ] - [ -0.004594790000000, 0.000000000000000, 2.434452277000001 ] - # 4 (Y) - [ 4.256006447000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.434452277000001, 0.004594790000000 ] - [ 0.000000000000000, -0.004594790000000, 2.434452277000001 ] - # 5 (Y) - [ 4.256006447000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.434452277000001, -0.004594790000000 ] - [ 0.000000000000000, 0.004594790000000, 2.434452277000001 ] - # 6 (Y) - [ 2.434452277000001, 0.004594790000000, 0.000000000000000 ] - [ -0.004594790000000, 2.434452277000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.256006447000000 ] - # 7 (Sb) - [ -1.435061713000000, 0.037786280000000, 0.508391900000000 ] - [ 0.508391900000000, -1.435061713000000, -0.037786280000000 ] - [ 0.037786280000000, -0.508391900000000, -1.435061713000000 ] - # 8 (Sb) - [ -1.435061713000000, -0.037786280000000, 0.508391900000000 ] - [ -0.508391900000000, -1.435061713000000, 0.037786280000000 ] - [ 0.037786280000000, 0.508391900000000, -1.435061713000000 ] - # 9 (Sb) - [ -1.435061713000000, -0.037786280000000, -0.508391900000000 ] - [ -0.508391900000000, -1.435061713000000, -0.037786280000000 ] - [ -0.037786280000000, -0.508391900000000, -1.435061713000000 ] - # 10 (Sb) - [ -1.435061713000000, -0.508391900000000, 0.037786280000000 ] - [ -0.037786280000000, -1.435061713000000, 0.508391900000000 ] - [ 0.508391900000000, 0.037786280000000, -1.435061713000000 ] - # 11 (Sb) - [ -1.435061713000000, 0.508391900000000, -0.037786280000000 ] - [ 0.037786280000000, -1.435061713000000, 0.508391900000000 ] - [ -0.508391900000000, 0.037786280000000, -1.435061713000000 ] - # 12 (Sb) - [ -1.435061713000000, -0.508391900000000, -0.037786280000000 ] - [ -0.037786280000000, -1.435061713000000, -0.508391900000000 ] - [ -0.508391900000000, -0.037786280000000, -1.435061713000000 ] - # 13 (Sb) - [ -1.435061713000000, 0.037786280000000, -0.508391900000000 ] - [ 0.508391900000000, -1.435061713000000, 0.037786280000000 ] - [ -0.037786280000000, 0.508391900000000, -1.435061713000000 ] - # 14 (Sb) - [ -1.435061713000000, 0.508391900000000, 0.037786280000000 ] - [ 0.037786280000000, -1.435061713000000, -0.508391900000000 ] - [ 0.508391900000000, -0.037786280000000, -1.435061713000000 ] - # 15 (Au) - [ -1.169978633000001, 0.224969250000000, 0.000000000000000 ] - [ -0.224969250000000, -1.169978633000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.044706883000000 ] - # 16 (Au) - [ -1.044706883000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.169978633000001, 0.224969250000000 ] - [ 0.000000000000000, -0.224969250000000, -1.169978633000001 ] - # 17 (Au) - [ -1.169978633000001, 0.000000000000000, 0.224969250000000 ] - [ 0.000000000000000, -1.044706883000000, 0.000000000000000 ] - [ -0.224969250000000, 0.000000000000000, -1.169978633000001 ] - # 18 (Au) - [ -1.169978633000001, 0.000000000000000, -0.224969250000000 ] - [ 0.000000000000000, -1.044706883000000, 0.000000000000000 ] - [ 0.224969250000000, 0.000000000000000, -1.169978633000001 ] - # 19 (Au) - [ -1.169978633000001, -0.224969250000000, 0.000000000000000 ] - [ 0.224969250000000, -1.169978633000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.044706883000000 ] - # 20 (Au) - [ -1.044706883000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.169978633000001, -0.224969250000000 ] - [ 0.000000000000000, 0.224969250000000, -1.169978633000001 ] dielectric_constant: - [ 26.086596680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 26.086596680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 26.086596680000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11, 12, 13, 14, 15, 16 ] - atom: 2 pair_distance: 4.57910976 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17, 18, 19, 20, 21, 22 ] - atom: 3 pair_distance: 4.57910976 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 23, 24, 25, 26, 27, 28 ] - atom: 4 pair_distance: 4.57910976 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 29, 30, 31, 32, 33, 34 ] - atom: 5 pair_distance: 4.57910976 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 35, 36, 37, 38, 39, 40 ] - atom: 6 pair_distance: 5.47308298 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 41, 42, 43, 44, 45, 46 ] - atom: 7 pair_distance: 8.47886370 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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