# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/07f90e28-1cbe-4fdc-9ade-b1d80e76a3b8/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 Si3Bi2O9 / P6_3/m (176) / materials id 558672](https://mdr.nims.go.jp/datasets/5cc03447-2712-4c26-908f-00300afd548e) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"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, 1 ]primitive_cell: lattice: - 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symbol: O # 102 coordinates: [ 0.964870948340913, 0.172998542361496, 0.108639431486459 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.464870948340913, 0.672998542361496, 0.108639431486459 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.964870948340913, 0.672998542361496, 0.108639431486459 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.291872405979417, 0.464870948340913, 0.608639431486459 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.791872405979418, 0.464870948340913, 0.608639431486459 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.291872405979417, 0.964870948340913, 0.608639431486459 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.791872405979418, 0.964870948340913, 0.608639431486459 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.035129051659087, 0.327001457638504, 0.891360568513541 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.535129051659087, 0.327001457638504, 0.891360568513541 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.035129051659087, 0.827001457638504, 0.891360568513541 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.535129051659087, 0.827001457638504, 0.891360568513541 ] mass: 15.999400 reduced_to: 109nac: born_effective_charge: - # 1 (Si) - [ 3.960629750612340, -0.191822020680773, -0.000000000000000 ] - [ 0.198579999319227, 2.729294961530517, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.716647391428570 ] - # 2 (Si) - [ 3.040054949390540, -0.730074108613818, -0.000000000000000 ] - [ -0.339672088613820, 3.649869762752318, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.716647391428570 ] - # 3 (Si) - [ 3.960629750612340, -0.191822020680773, -0.000000000000000 ] - [ 0.198579999319227, 2.729294961530517, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.716647391428570 ] - # 4 (Si) - [ 3.034202368211406, 0.336293099294592, -0.000000000000000 ] - [ 0.726695119294594, 3.655722343931451, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.716647391428570 ] - # 5 (Si) - [ 3.034202368211406, 0.336293099294592, -0.000000000000000 ] - [ 0.726695119294594, 3.655722343931451, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.716647391428570 ] - # 6 (Si) - [ 3.040054949390540, -0.730074108613818, -0.000000000000000 ] - [ -0.339672088613820, 3.649869762752318, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.716647391428570 ] - # 7 (Bi) - [ 4.579677041071428, 0.049659270000000, -0.000000000000000 ] - [ -0.049659270000000, 4.579677041071428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.546908931428571 ] - # 8 (Bi) - [ 4.579677041071428, 0.049659270000000, -0.000000000000000 ] - [ -0.049659270000000, 4.579677041071428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.546908931428571 ] - # 9 (Bi) - [ 4.579677041071428, 0.049659270000000, -0.000000000000000 ] - [ -0.049659270000000, 4.579677041071428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.546908931428571 ] - # 10 (Bi) - [ 4.579677041071428, 0.049659270000000, -0.000000000000000 ] - [ -0.049659270000000, 4.579677041071428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.546908931428571 ] - # 11 (O) - [ -1.487280032726780, 0.342679648266127, -0.000000000000000 ] - [ 0.229667334932795, -3.169133791797029, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.288520008571429 ] - # 12 (O) - [ -2.388914080229101, -0.164050920053771, 0.983474723687514 ] - [ -0.269639593387105, -1.680959390961376, -0.527842050296957 ] - [ 0.569305422175359, -0.667217240183055, -2.396366668571428 ] - # 13 (O) - [ -1.670154562268249, -0.145336407790199, 0.948861986586585 ] - [ -0.250925081123532, -2.399718908922226, 0.587793069544792 ] - [ 0.862479790929149, 0.159424338024557, -2.396366668571428 ] - # 14 (O) - [ -2.996503865644293, 0.641683451269529, -0.000000000000000 ] - [ 0.528671137936197, -1.659909958879517, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.288520008571429 ] - # 15 (O) - [ -2.996503865644293, 0.641683451269529, -0.000000000000000 ] - [ 0.528671137936197, -1.659909958879517, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.288520008571429 ] - # 16 (O) - [ -2.045741564288364, 0.467770337843969, -0.034612737100930 ] - [ 0.362181664510637, -2.024131906902112, 1.115635119841749 ] - [ 0.293174368753791, 0.826641578207612, -2.396366668571428 ] - # 17 (O) - [ -2.045741564288364, 0.467770337843969, 0.034612737100930 ] - [ 0.362181664510637, -2.024131906902112, -1.115635119841749 ] - [ -0.293174368753791, -0.826641578207612, -2.396366668571428 ] - # 18 (O) - [ -2.500836838414640, -0.814844629535657, -0.000000000000000 ] - [ -0.927856942868993, -2.155576986109168, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.288520008571429 ] - # 19 (O) - [ -1.487280032726780, 0.342679648266127, -0.000000000000000 ] - [ 0.229667334932795, -3.169133791797029, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.288520008571429 ] - # 20 (O) - [ -2.045741564288364, 0.467770337843969, -0.034612737100930 ] - [ 0.362181664510637, -2.024131906902112, 1.115635119841749 ] - [ 0.293174368753791, 0.826641578207612, -2.396366668571428 ] - # 21 (O) - [ -2.388914080229101, -0.164050920053771, 0.983474723687514 ] - [ -0.269639593387105, -1.680959390961376, -0.527842050296957 ] - [ 0.569305422175359, -0.667217240183055, -2.396366668571428 ] - # 22 (O) - [ -2.045741564288364, 0.467770337843969, 0.034612737100930 ] - [ 0.362181664510637, -2.024131906902112, -1.115635119841749 ] - [ -0.293174368753791, -0.826641578207612, -2.396366668571428 ] - # 23 (O) - [ -1.670154562268249, -0.145336407790199, 0.948861986586585 ] - [ -0.250925081123532, -2.399718908922226, 0.587793069544792 ] - [ 0.862479790929149, 0.159424338024557, -2.396366668571428 ] - # 24 (O) - [ -1.670154562268249, -0.145336407790199, -0.948861986586585 ] - [ -0.250925081123532, -2.399718908922226, -0.587793069544792 ] - [ -0.862479790929149, -0.159424338024557, -2.396366668571428 ] - # 25 (O) - [ -2.500836838414640, -0.814844629535657, -0.000000000000000 ] - [ -0.927856942868993, -2.155576986109168, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.288520008571429 ] - # 26 (O) - [ -2.388914080229101, -0.164050920053771, -0.983474723687514 ] - [ -0.269639593387105, -1.680959390961376, 0.527842050296957 ] - [ -0.569305422175359, 0.667217240183055, -2.396366668571428 ] - # 27 (O) - [ -1.670154562268249, -0.145336407790199, -0.948861986586585 ] - [ -0.250925081123532, -2.399718908922226, -0.587793069544792 ] - [ -0.862479790929149, -0.159424338024557, -2.396366668571428 ] - # 28 (O) - [ -2.388914080229101, -0.164050920053771, -0.983474723687514 ] - [ -0.269639593387105, -1.680959390961376, 0.527842050296957 ] - [ -0.569305422175359, 0.667217240183055, -2.396366668571428 ] dielectric_constant: - [ 3.790647920000000, -0.000000390000000, 0.000000000000000 ] - [ 0.000000390000000, 3.790647920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.561821920000000 ] 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: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 23, 24, 25, 26 ] - atom: 2 pair_distance: 6.78160164 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 27, 28, 29, 30 ] - atom: 3 pair_distance: 6.78160164 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 31, 32, 33, 34 ] - atom: 4 pair_distance: 6.78160164 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 35, 36, 37, 38 ] - atom: 5 pair_distance: 4.02690884 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 39, 40, 41, 42 ] - atom: 6 pair_distance: 3.00844579 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 7 pair_distance: 6.81914373 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 8 pair_distance: 4.97555429 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 9 pair_distance: 7.04311868 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 55, 56, 57, 58 ] - atom: 10 pair_distance: 8.16613814 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 59, 60, 61, 62 ] - atom: 11 pair_distance: 5.92529608 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 63, 64, 65, 66 ] - atom: 12 pair_distance: 5.93229116 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 67, 68, 69, 70 ] - atom: 13 pair_distance: 5.11285951 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 71, 72, 73, 74 ] - atom: 14 pair_distance: 7.50620503 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 75, 76, 77, 78 ] - atom: 15 pair_distance: 7.00677674 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 16 pair_distance: 8.05501456 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 17 pair_distance: 4.02690884 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 87, 88, 89, 90 ] - atom: 18 pair_distance: 6.81914373 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 91, 92, 93, 94 ] - atom: 19 pair_distance: 4.97555429 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 95, 96, 97, 98 ] - atom: 20 pair_distance: 3.00844579 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 99, 100, 101, 102 ] - atom: 21 pair_distance: 7.50620503 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 103, 104, 105, 106 ] - atom: 22 pair_distance: 7.00677674 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 107, 108, 109, 110 ] - atom: 23 pair_distance: 5.11285951 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 111, 112, 113, 114 ] - atom: 24 pair_distance: 8.05501456 displacements: - [ 0.0081573213493664, 0.0000000000000000, 0.0057842984365584 ] - [ -0.0081573213493664, 0.0000000000000000, -0.0057842984365584 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 115, 116, 117, 118 ] - atom: 25 pair_distance: 4.47771484 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 119, 120, 121, 122, 123, 124 ] - atom: 26 pair_distance: 6.55770678 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 125, 126, 127, 128, 129, 130 ] - atom: 27 pair_distance: 3.57795146 displacements: - 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