# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/bfef1527-d052-422e-adc3-84a0fd455d8c/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 K2LiAlH6 / R-3m (166) / materials id 23774](https://mdr.nims.go.jp/datasets/cd135c57-ae29-4414-a7cd-c27a1010942e) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.093566941735300, -0.054020898998124, -0.922331840499999 ] - # 10 (H) - [ -0.658948204406339, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.929020651260327, 0.168336298741910 ] - [ 0.000000000000000, 0.108041797996249, -0.922331840499999 ] - # 11 (H) - [ -0.861502539546830, -0.116944799918886, -0.145783511089538 ] - [ -0.116944799918890, -0.726466316119836, -0.084168149370955 ] - [ -0.093566941735300, -0.054020898998124, -0.922331840499999 ] - # 12 (H) - [ -0.861502539546830, -0.116944799918886, -0.145783511089538 ] - [ -0.116944799918890, -0.726466316119836, -0.084168149370955 ] - [ -0.093566941735300, -0.054020898998124, -0.922331840499999 ] - # 13 (Li) - [ 0.884104370500000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.884104370500000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.180256339500000 ] - # 14 (Li) - [ 0.884104370500000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.884104370500000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.180256339500000 ] - # 15 (Al) - [ 2.266969950500001, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.266969950500002, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.078134609500001 ] - # 16 (Al) - [ 1.764914690499999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.764914690500000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.148273359500000 ] - # 17 (K) - [ 1.064396730500000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.064396730500000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.035761009500000 ] - # 18 (K) - [ 1.064396730500000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.064396730500000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.035761009500000 ] - # 19 (K) - [ 1.120648980500000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.120648980500000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.004338029500000 ] - # 20 (K) - [ 1.120648980500000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.120648980500000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.004338029500000 ] dielectric_constant: - [ 3.499680460000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.499680460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.565750110000001 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ -0.0050000000000000, 0.0086602540378444, 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 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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atom: 19 pair_distance: 6.99169791 displacements: - [ -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: [ 6101, 6102, 6103, 6104 ] - atom: 21 pair_distance: 4.90473703 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 6105, 6106, 6107, 6108 ] - atom: 25 pair_distance: 11.64328730 displacements: - [ -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: [ 6109, 6110, 6111, 6112 ] - atom: 28 pair_distance: 8.90459868 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 6113, 6114, 6115, 6116 ] - atom: 31 pair_distance: 11.54690361 displacements: - [ -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: [ 6117, 6118, 6119, 6120 ] - atom: 33 pair_distance: 13.47703301 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 6121, 6122, 6123, 6124 ] - atom: 37 pair_distance: 6.58550933 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6125, 6126 ] - atom: 38 pair_distance: 3.29591719 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6127, 6128 ] - atom: 39 pair_distance: 3.27685786 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6129, 6130 ] - atom: 40 pair_distance: 8.27383888 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6131, 6132 ] - atom: 41 pair_distance: 12.71619025 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6133, 6134 ] - atom: 42 pair_distance: 10.29471567 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6135, 6136 ] - atom: 43 pair_distance: 7.76649945 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6137, 6138 ] - atom: 44 pair_distance: 4.56875769 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6139, 6140 ] - atom: 45 pair_distance: 3.44754866 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6141, 6142 ] - atom: 46 pair_distance: 5.77534837 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6143, 6144 ] - atom: 47 pair_distance: 10.77794554 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6145, 6146 ] - atom: 48 pair_distance: 12.69267053 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6147, 6148 ] - atom: 49 pair_distance: 4.32900684 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6149, 6150 ] - atom: 50 pair_distance: 3.87683468 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6151, 6152 ] - atom: 51 pair_distance: 0.00000000 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6153, 6154 ] - atom: 52 pair_distance: 7.25332991 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6155, 6156 ] - atom: 53 pair_distance: 5.68981963 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6157, 6158 ] - atom: 54 pair_distance: 7.56582423 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6159, 6160 ] - atom: 55 pair_distance: 9.58109682 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6161, 6162 ] - atom: 56 pair_distance: 4.08154074 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6163, 6164 ] - atom: 57 pair_distance: 13.73686230 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6165, 6166 ] - atom: 58 pair_distance: 11.20399207 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6167, 6168 ] - atom: 59 pair_distance: 9.58109682 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6169, 6170 ] - atom: 60 pair_distance: 11.55069674 displacements: - [ 0.0020100151470280, 0.0000000000000000, 0.0097959093048434 ] - [ -0.0020100151470280, 0.0000000000000000, -0.0097959093048434 ] displacement_ids: [ 6171, 6172 ]displacement_pair_info: number_of_singles: 28 number_of_pairs: 6144 duplicated_supercell_ids: # 0 means perfect supercell - [ 1183, 67 ] - 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