# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/176a78ff-7fc1-47dd-b371-5903044abf0b/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 KLi2As / Pmmn (59) / materials id 28994](https://mdr.nims.go.jp/datasets/0c7dd275-ba5e-4910-8078-e844c228bece) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"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, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.426727050000000, 0.000000000000000, 0.000000000000000 ] # a - 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[ -0.0050052369009881, -0.0049772486500579, -0.0070834030974161 ] displacement_ids: [ 8425, 8426 ] - atom: 122 pair_distance: 7.67087607 displacements: - [ 0.0070908653466397, 0.0070512146922232, 0.0000000000000000 ] - [ -0.0070908653466397, -0.0070512146922232, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 8427, 8428, 8429, 8430 ] - atom: 124 pair_distance: 9.10195119 displacements: - [ 0.0050052369009881, 0.0049772486500579, 0.0070834030974161 ] - [ -0.0050052369009881, -0.0049772486500579, -0.0070834030974161 ] displacement_ids: [ 8431, 8432 ] - atom: 125 pair_distance: 10.12133528 displacements: - [ 0.0070908653466397, 0.0070512146922232, 0.0000000000000000 ] - [ -0.0070908653466397, -0.0070512146922232, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 8433, 8434, 8435, 8436 ] - atom: 127 pair_distance: 4.47633570 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: [ 8437, 8438, 8439, 8440, 8441, 8442 ] - atom: 128 pair_distance: 7.69606432 displacements: - [ 0.0070908653466397, 0.0070512146922232, 0.0000000000000000 ] - [ -0.0070908653466397, -0.0070512146922232, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 8443, 8444, 8445, 8446 ] - atom: 133 pair_distance: 5.78687861 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: [ 8447, 8448, 8449, 8450, 8451, 8452 ] - atom: 134 pair_distance: 8.52524421 displacements: - [ 0.0070908653466397, 0.0070512146922232, 0.0000000000000000 ] - [ -0.0070908653466397, -0.0070512146922232, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 8453, 8454, 8455, 8456 ] - atom: 139 pair_distance: 9.22388492 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: [ 8457, 8458, 8459, 8460, 8461, 8462 ] - atom: 140 pair_distance: 11.14772971 displacements: - [ 0.0070908653466397, 0.0070512146922232, 0.0000000000000000 ] - [ -0.0070908653466397, -0.0070512146922232, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 8463, 8464, 8465, 8466 ]displacement_pair_info: number_of_singles: 18 number_of_pairs: 8448 duplicated_supercell_ids: # 0 means perfect supercell - [ 3667, 451 ] - [ 4135, 452 ] - [ 4603, 453 ] - [ 5083, 454 ] - [ 5563, 455 ] - [ 5815, 456 ] - [ 3668, 1315 ] - [ 4136, 1316 ] - [ 4604, 1317 ] - [ 5084, 1318 ] - [ 5564, 1319 ] - [ 5816, 1320 ] - [ 3669, 1987 ] - [ 4137, 1988 ] - [ 4605, 1989 ] - [ 5085, 1990 ] - [ 5565, 1991 ] - [ 5817, 1992 ] - [ 3670, 2467 ] - [ 4138, 2468 ] - [ 4606, 2469 ] - [ 5086, 2470 ] - [ 5566, 2471 ] - [ 5818, 2472 ] - [ 3671, 2947 ] - [ 4139, 2948 ] - [ 4607, 2949 ] - [ 5087, 2950 ] - [ 5567, 2951 ] - [ 5819, 2952 ] - [ 3672, 3427 ] - [ 4140, 3428 ] - [ 4608, 3429 ] - [ 5088, 3430 ] - [ 5568, 3431 ] - [ 5820, 3432 ] - [ 6067, 667 ] - [ 6535, 668 ] - [ 6068, 1531 ] - [ 6536, 1532 ] - [ 7965, 3069 ] - [ 8217, 3070 ] - [ 7966, 3549 ] - [ 8218, 3550 ] - [ 7245, 4965 ] - [ 7725, 4966 ] - [ 7246, 5445 ] - [ 7726, 5446 ] - [ 8085, 5751 ] - [ 8337, 5752 ] - [ 8086, 6003 ] - [ 8338, 6004 ] - [ 884, 0 ] - [ 20, 0 ] - [ 883, 0 ] - [ 19, 0 ] - [ 3190, 0 ] - [ 2710, 0 ] - [ 3189, 0 ] - [ 2709, 0 ]