# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/8fc87010-7e44-4dfd-ad17-5cc5cbd6b085/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 YBi2IO4 / P4/mmm (123) / materials id 551816](https://mdr.nims.go.jp/datasets/414db8e9-77b0-42c1-843f-de3c7a135010) ## 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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[ -0.0052456126683791, 0.0000000000000000, -0.0085137270177838 ] displacement_ids: [ 5249, 5250 ] - atom: 137 pair_distance: 10.25235962 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: 10.96745746 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 - [ 3189, 1021 ] - [ 3445, 1022 ] - [ 3190, 1165 ] - [ 3446, 1166 ] - [ 3699, 379 ] - [ 3945, 380 ] - [ 4191, 383 ] - [ 4335, 384 ] - [ 3700, 859 ] - [ 3946, 860 ] - [ 4192, 863 ] - [ 4336, 864 ] - [ 3703, 1083 ] - [ 3949, 1084 ] - [ 4193, 1085 ] - [ 4337, 1086 ] - [ 3704, 1227 ] - [ 3950, 1228 ] - [ 4194, 1229 ] - [ 4338, 1230 ] - [ 4479, 439 ] - [ 4725, 440 ] - [ 4971, 443 ] - [ 5115, 444 ] - [ 4480, 919 ] - [ 4726, 920 ] - [ 4972, 923 ] - [ 5116, 924 ] - [ 4483, 1103 ] - [ 4729, 1104 ] - [ 4973, 1105 ] - [ 5117, 1106 ] - [ 4484, 1247 ] - [ 4730, 1248 ] - [ 4974, 1249 ] - [ 5118, 1250 ] - [ 3759, 1627 ] - [ 4005, 1628 ] - [ 3760, 2107 ] - [ 4006, 2108 ] - [ 4233, 3381 ] - [ 4377, 3382 ] - [ 4234, 3637 ] - [ 4378, 3638 ] - [ 4539, 1687 ] - [ 4785, 1688 ] - [ 4540, 2167 ] - [ 4786, 2168 ] - [ 5013, 3413 ] - [ 5157, 3414 ] - [ 5014, 3669 ] - [ 5158, 3670 ]