# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/cd7fd005-64a8-4619-aaf7-0005d35af258/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 NaYF4 / I4_1/amd (141) / materials id 34081](https://mdr.nims.go.jp/datasets/5664c694-77df-46c2-87a3-89a61b0e36dd) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4685, 4686, 4687, 4688 ] - atom: 73 pair_distance: 5.32617468 displacements: - [ 0.0058022607806477, 0.0058022607806477, 0.0057155524375790 ] - [ -0.0058022607806477, -0.0058022607806477, -0.0057155524375790 ] displacement_ids: [ 4689, 4690 ] - atom: 74 pair_distance: 7.58969864 displacements: - [ 0.0058022607806477, 0.0058022607806477, 0.0057155524375790 ] - [ -0.0058022607806477, -0.0058022607806477, -0.0057155524375790 ] displacement_ids: [ 4691, 4692 ] - atom: 75 pair_distance: 7.58969864 displacements: - [ 0.0058022607806477, 0.0058022607806477, 0.0057155524375790 ] - [ -0.0058022607806477, -0.0058022607806477, -0.0057155524375790 ] displacement_ids: [ 4693, 4694 ] - atom: 76 pair_distance: 9.31873994 displacements: - [ 0.0058022607806477, 0.0058022607806477, 0.0057155524375790 ] - [ -0.0058022607806477, -0.0058022607806477, -0.0057155524375790 ] displacement_ids: [ 4695, 4696 ] - atom: 77 pair_distance: 3.79484932 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: [ 4697, 4698, 4699, 4700 ] - atom: 78 pair_distance: 6.60577551 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: [ 4701, 4702, 4703, 4704 ] - atom: 81 pair_distance: 0.00000000 displacements: - [ 0.0058022607806477, 0.0058022607806477, 0.0057155524375790 ] - [ -0.0058022607806477, -0.0058022607806477, -0.0057155524375790 ] displacement_ids: [ 4705, 4706 ] - atom: 82 pair_distance: 5.40697593 displacements: - [ 0.0058022607806477, 0.0058022607806477, 0.0057155524375790 ] - [ -0.0058022607806477, -0.0058022607806477, -0.0057155524375790 ] displacement_ids: [ 4707, 4708 ] - atom: 83 pair_distance: 5.40697593 displacements: - [ 0.0058022607806477, 0.0058022607806477, 0.0057155524375790 ] - [ -0.0058022607806477, -0.0058022607806477, -0.0057155524375790 ] displacement_ids: [ 4709, 4710 ] - atom: 84 pair_distance: 7.64661869 displacements: - [ 0.0058022607806477, 0.0058022607806477, 0.0057155524375790 ] - [ -0.0058022607806477, -0.0058022607806477, -0.0057155524375790 ] displacement_ids: [ 4711, 4712 ] - atom: 85 pair_distance: 3.79484932 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: [ 4713, 4714, 4715, 4716 ] - atom: 86 pair_distance: 6.60577551 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: [ 4717, 4718, 4719, 4720 ] - atom: 89 pair_distance: 6.55635806 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: [ 4721, 4722, 4723, 4724, 4725, 4726 ] - atom: 93 pair_distance: 3.79484932 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: [ 4727, 4728, 4729, 4730 ] - atom: 95 pair_distance: 6.60577551 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: [ 4731, 4732, 4733, 4734 ]displacement_pair_info: number_of_singles: 14 number_of_pairs: 4720 duplicated_supercell_ids: # 0 means perfect supercell - [ 2895, 399 ] - [ 3199, 400 ] - [ 3503, 403 ] - [ 3659, 404 ] - [ 2896, 975 ] - [ 3200, 976 ] - [ 3504, 979 ] - [ 3660, 980 ] - [ 2897, 1359 ] - [ 3201, 1360 ] - [ 3505, 1363 ] - [ 3661, 1364 ] - [ 2898, 1647 ] - [ 3202, 1648 ] - [ 3506, 1651 ] - [ 3662, 1652 ] - [ 2899, 2127 ] - [ 3203, 2128 ] - [ 3507, 2131 ] - [ 3663, 2132 ] - [ 2900, 2703 ] - [ 3204, 2704 ] - [ 3508, 2707 ] - [ 3664, 2708 ] - [ 3815, 495 ] - [ 4119, 496 ] - [ 4423, 499 ] - [ 4579, 500 ] - [ 3816, 1071 ] - [ 4120, 1072 ] - [ 4424, 1075 ] - [ 4580, 1076 ] - [ 3817, 1407 ] - [ 4121, 1408 ] - [ 4425, 1411 ] - [ 4581, 1412 ] - [ 3818, 1695 ] - [ 4122, 1696 ] - [ 4426, 1699 ] - [ 4582, 1700 ] - [ 3819, 2223 ] - [ 4123, 2224 ] - [ 4427, 2227 ] - [ 4583, 2228 ] - [ 3820, 2799 ] - [ 4124, 2800 ] - [ 4428, 2803 ] - [ 4584, 2804 ] - [ 4007, 3143 ] - [ 4311, 3144 ] - [ 4519, 3147 ] - [ 4675, 3148 ] - [ 4008, 3447 ] - [ 4312, 3448 ] - [ 4520, 3451 ] - [ 4676, 3452 ] - [ 4011, 3629 ] - [ 4315, 3630 ] - [ 4523, 3633 ] - [ 4679, 3634 ] - [ 4012, 3785 ] - [ 4316, 3786 ] - [ 4524, 3789 ] - [ 4680, 3790 ] - [ 592, 0 ] - [ 16, 0 ] - [ 2320, 0 ] - [ 1744, 0 ] - [ 591, 0 ] - [ 15, 0 ] - [ 2319, 0 ] - [ 1743, 0 ] - [ 2322, 0 ] - [ 2321, 0 ] - [ 596, 0 ] - [ 20, 0 ] - [ 2324, 0 ] - [ 1748, 0 ] - [ 595, 0 ] - [ 19, 0 ] - [ 1457, 0 ] - [ 1169, 0 ] - [ 2323, 0 ] - [ 1747, 0 ]