# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/5c6ebe28-cfb8-4809-bcf2-d1b8dd584e75/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 TbBi2ClO4 / P4/mmm (123) / materials id 547125](https://mdr.nims.go.jp/datasets/2070414f-4739-41c0-a44a-152301db080b) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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atom: 131 pair_distance: 5.45102449 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: [ 5245, 5246, 5247, 5248 ] - atom: 136 pair_distance: 8.83779221 displacements: - [ 0.0054745683702658, 0.0000000000000000, 0.0083683392115332 ] - [ -0.0054745683702658, 0.0000000000000000, -0.0083683392115332 ] displacement_ids: [ 5249, 5250 ] - atom: 137 pair_distance: 9.64175322 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5251, 5252, 5253, 5254 ] - atom: 140 pair_distance: 10.38365249 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: [ 5255, 5256, 5257, 5258 ]displacement_pair_info: number_of_singles: 18 number_of_pairs: 5240 duplicated_supercell_ids: # 0 means perfect supercell - [ 2451, 259 ] - [ 2697, 260 ] - [ 2452, 739 ] - [ 2698, 740 ] - [ 2945, 2069 ] - [ 3089, 2070 ] - [ 2946, 2325 ] - [ 3090, 2326 ] - [ 4193, 2101 ] - [ 4337, 2102 ] - [ 4194, 2357 ] - [ 4338, 2358 ] - [ 4479, 439 ] - [ 4725, 440 ] - [ 4480, 919 ] - [ 4726, 920 ] - [ 4973, 2165 ] - [ 5117, 2166 ] - [ 4974, 2421 ] - [ 5118, 2422 ] - [ 3471, 2607 ] - [ 3951, 2608 ] - [ 4255, 2611 ] - [ 4399, 2612 ] - [ 3472, 2853 ] - [ 3952, 2854 ] - [ 4256, 2857 ] - [ 4400, 2858 ] - [ 3475, 3027 ] - [ 3955, 3028 ] - [ 4257, 3029 ] - [ 4401, 3030 ] - [ 3476, 3171 ] - [ 3956, 3172 ] - [ 4258, 3173 ] - [ 4402, 3174 ] - [ 4629, 3651 ] - [ 4875, 3652 ] - [ 5055, 3655 ] - [ 5199, 3656 ] - [ 4630, 4131 ] - [ 4876, 4132 ] - [ 5056, 4135 ] - [ 5200, 4136 ] - [ 4633, 4315 ] - [ 4879, 4316 ] - [ 5057, 4317 ] - [ 5201, 4318 ] - [ 4634, 4459 ] - [ 4880, 4460 ] - [ 5058, 4461 ] - [ 5202, 4462 ]