# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/bf78c6b2-4ed8-4ed7-940b-ae6420255f8d/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 YScO3 / P6_3cm (185) / materials id 769007](https://mdr.nims.go.jp/datasets/a43e0cc1-39b2-4787-9339-516f8e75b13f) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3cm" number: 185 Hall_symbol: "P 6c -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: - 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[ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12531, 12532, 12533, 12534 ] - atom: 73 pair_distance: 6.05564271 displacements: - [ 0.0071189026450824, 0.0000000000000000, 0.0070229071708118 ] - [ -0.0071189026450824, 0.0000000000000000, -0.0070229071708118 ] displacement_ids: [ 12535, 12536 ] - atom: 74 pair_distance: 8.62270077 displacements: - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12537, 12538, 12539, 12540 ] - atom: 77 pair_distance: 3.58971632 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12541, 12542, 12543, 12544, 12545, 12546 ] - atom: 79 pair_distance: 7.11099313 displacements: - [ 0.0071189026450824, 0.0000000000000000, 0.0070229071708118 ] - [ -0.0071189026450824, 0.0000000000000000, -0.0070229071708118 ] displacement_ids: [ 12547, 12548 ]displacement_pair_info: number_of_singles: 28 number_of_pairs: 12520 duplicated_supercell_ids: # 0 means perfect supercell - [ 1949, 53 ] - [ 2329, 54 ] - [ 2709, 57 ] - [ 2849, 58 ] - [ 1950, 773 ] - [ 2330, 774 ] - [ 2710, 777 ] - [ 2850, 778 ] - [ 1953, 1477 ] - [ 2333, 1478 ] - [ 2713, 1481 ] - [ 2853, 1482 ] - [ 1954, 1717 ] - [ 2334, 1718 ] - [ 2714, 1721 ] - [ 2854, 1722 ] - [ 2989, 173 ] - [ 3709, 174 ] - [ 4429, 177 ] - [ 4809, 178 ] - [ 2990, 893 ] - [ 3710, 894 ] - [ 4430, 897 ] - [ 4810, 898 ] - [ 2993, 1517 ] - [ 3713, 1518 ] - [ 4433, 1521 ] - [ 4813, 1522 ] - [ 2994, 1757 ] - [ 3714, 1758 ] - [ 4434, 1761 ] - [ 4814, 1762 ] - [ 5189, 317 ] - [ 5909, 318 ] - [ 6629, 321 ] - [ 7009, 322 ] - [ 5190, 1037 ] - [ 5910, 1038 ] - [ 6630, 1041 ] - [ 7010, 1042 ] - [ 5193, 1565 ] - [ 5913, 1566 ] - [ 6633, 1569 ] - [ 7013, 1570 ] - [ 5194, 1805 ] - [ 5914, 1806 ] - [ 6634, 1809 ] - [ 7014, 1810 ] - [ 7389, 341 ] - [ 8109, 342 ] - [ 8829, 345 ] - [ 9209, 346 ] - [ 7390, 1061 ] - [ 8110, 1062 ] - [ 8830, 1065 ] - [ 9210, 1066 ] - [ 7393, 1589 ] - [ 8113, 1590 ] - [ 8833, 1593 ] - [ 9213, 1594 ] - [ 7394, 1829 ] - [ 8114, 1830 ] - [ 8834, 1833 ] - [ 9214, 1834 ] - [ 9589, 413 ] - [ 10309, 414 ] - [ 9590, 1133 ] - [ 10310, 1134 ] - [ 11509, 437 ] - [ 11889, 438 ] - [ 12269, 441 ] - [ 12409, 442 ] - [ 11510, 1157 ] - [ 11890, 1158 ] - [ 12270, 1161 ] - [ 12410, 1162 ] - [ 11513, 1669 ] - [ 11893, 1670 ] - [ 12273, 1673 ] - [ 12413, 1674 ] - [ 11514, 1909 ] - [ 11894, 1910 ] - [ 12274, 1913 ] - [ 12414, 1914 ] - [ 3013, 2025 ] - [ 3733, 2026 ] - [ 4453, 2029 ] - [ 4833, 2030 ] - [ 3014, 2405 ] - [ 3734, 2406 ] - [ 4454, 2409 ] - [ 4834, 2410 ] - [ 3017, 2737 ] - [ 3737, 2738 ] - [ 4455, 2739 ] - [ 4835, 2740 ] - [ 3018, 2877 ] - [ 3738, 2878 ] - [ 4456, 2879 ] - [ 4836, 2880 ] - [ 5213, 2101 ] - [ 5933, 2102 ] - [ 6653, 2105 ] - [ 7033, 2106 ] - [ 5214, 2481 ] - [ 5934, 2482 ] - [ 6654, 2485 ] - [ 7034, 2486 ] - [ 5217, 2765 ] - [ 5937, 2766 ] - [ 6655, 2767 ] - [ 7035, 2768 ] - [ 5218, 2905 ] - [ 5938, 2906 ] - [ 6656, 2907 ] - [ 7036, 2908 ] - [ 7413, 2125 ] - [ 8133, 2126 ] - [ 8853, 2129 ] - [ 9233, 2130 ] - [ 7414, 2505 ] - [ 8134, 2506 ] - [ 8854, 2509 ] - [ 9234, 2510 ] - [ 7417, 2779 ] - [ 8137, 2780 ] - [ 8855, 2781 ] - [ 9235, 2782 ] - [ 7418, 2919 ] - [ 8138, 2920 ] - [ 8856, 2921 ] - [ 9236, 2922 ] - [ 9613, 2197 ] - [ 10333, 2198 ] - [ 11037, 2201 ] - [ 11277, 2202 ] - [ 9614, 2577 ] - [ 10334, 2578 ] - [ 11038, 2581 ] - 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