# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/fea4896a-bdb2-4c0c-8905-a05c269275d8/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 TlP5 / Pmc2_1 (26) / materials id 27411](https://mdr.nims.go.jp/datasets/616d7a04-8cef-4aa0-ae6c-6ae835cc3f42) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"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: - [ 6.421497830000002, 0.000000000000000, 0.000000000000000 ] # a - 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[ -0.087665210000000, 0.405582200000000, -0.687542319166667 ] - # 9 (P) - [ -0.659097640833333, -0.244934050000000, 0.115838260000000 ] - [ 0.001057450000000, -0.497745249166667, -0.476864080000000 ] - [ 0.135815990000000, -0.035763870000000, -0.457275119166667 ] - # 10 (P) - [ -0.659097640833333, -0.244934050000000, -0.115838260000000 ] - [ 0.001057450000000, -0.497745249166667, 0.476864080000000 ] - [ -0.135815990000000, 0.035763870000000, -0.457275119166667 ] - # 11 (P) - [ -0.659097640833333, 0.244934050000000, -0.115838260000000 ] - [ -0.001057450000000, -0.497745249166667, -0.476864080000000 ] - [ -0.135815990000000, -0.035763870000000, -0.457275119166667 ] - # 12 (P) - [ -0.659097640833333, 0.244934050000000, 0.115838260000000 ] - [ -0.001057450000000, -0.497745249166667, 0.476864080000000 ] - [ 0.135815990000000, 0.035763870000000, -0.457275119166667 ] - # 13 (P) - [ 0.241308839166667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.674830809166667, 1.235706100000000 ] - [ 0.000000000000000, 0.996416630000000, -0.141732699166667 ] - # 14 (P) - [ 0.241308839166667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.674830809166667, -1.235706100000000 ] - [ 0.000000000000000, -0.996416630000000, -0.141732699166667 ] - # 15 (P) - [ -1.698867590833333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.069801639166667, 0.055840310000000 ] - [ 0.000000000000000, 0.728374920000000, -1.500389249166667 ] - # 16 (P) - [ -1.698867590833333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.069801639166667, -0.055840310000000 ] - [ 0.000000000000000, -0.728374920000000, -1.500389249166667 ] - # 17 (P) - [ 0.500685759166667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.973861649166667, -0.414455900000000 ] - [ 0.000000000000000, -0.943313750000000, 0.912401750833333 ] - # 18 (P) - [ 0.500685759166667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.973861649166667, 0.414455900000000 ] - [ 0.000000000000000, 0.943313750000000, 0.912401750833333 ] - # 19 (P) - [ 0.287358539166667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.699587279166667, 0.283080790000000 ] - [ 0.000000000000000, -0.507868460000000, 0.000119770833333 ] - # 20 (P) - [ 0.287358539166667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.699587279166667, -0.283080790000000 ] - [ 0.000000000000000, 0.507868460000000, 0.000119770833333 ] - # 21 (Tl) - [ 2.405951599166666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.459088390833334, 0.140927190000000 ] - [ 0.000000000000000, 0.185134900000000, 1.575638550833333 ] - # 22 (Tl) - [ 2.405951599166666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.459088390833334, -0.140927190000000 ] - [ 0.000000000000000, -0.185134900000000, 1.575638550833333 ] - # 23 (Tl) - [ 2.240811749166667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.364739600833333, -0.615126570000000 ] - [ 0.000000000000000, -0.485999340000000, 2.204788310833333 ] - # 24 (Tl) - [ 2.240811749166667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.364739600833333, 0.615126570000000 ] - [ 0.000000000000000, 0.485999340000000, 2.204788310833333 ] dielectric_constant: - [ 15.203339760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 13.529629740000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 14.533793090000000 ] 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: [ 61, 62, 63, 64, 65, 66 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142, 143, 144 ] - atom: 15 pair_distance: 6.36792420 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: [ 145, 146, 147, 148, 149, 150 ] - atom: 16 pair_distance: 9.04356639 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: [ 151, 152, 153, 154, 155, 156 ] - atom: 17 pair_distance: 7.08691184 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: [ 157, 158, 159, 160, 161, 162 ] - atom: 18 pair_distance: 5.44450520 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: [ 163, 164, 165, 166, 167, 168 ] - atom: 19 pair_distance: 9.12103350 displacements: - 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[ -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: [ 181, 182, 183, 184, 185, 186 ] - atom: 22 pair_distance: 5.74493717 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: [ 187, 188, 189, 190, 191, 192 ] - atom: 23 pair_distance: 4.25182857 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 229, 230, 231, 232, 233, 234 ] - atom: 30 pair_distance: 3.52457382 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: [ 235, 236, 237, 238, 239, 240 ] - atom: 31 pair_distance: 6.21769480 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: [ 241, 242, 243, 244, 245, 246 ] - atom: 32 pair_distance: 4.25182857 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: [ 247, 248, 249, 250, 251, 252 ] - atom: 33 pair_distance: 5.85518510 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: [ 253, 254, 255, 256, 257, 258 ] - atom: 34 pair_distance: 3.66394608 displacements: - 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