# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/aec43ab4-eaf1-45bc-9850-33f1a49f6ba4/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 KTiPS5 / C2/m (12) / materials id 560977](https://mdr.nims.go.jp/datasets/02e6d3e5-eadc-4829-982b-36f0b0e9ee02) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, -0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.754688399586193, -3.515765700000000, 0.000000000000000 ] # a - 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atom: 126 pair_distance: 9.33644662 displacements: - [ 0.0077966050068200, 0.0062620244623947, 0.0000000000000000 ] - [ -0.0077966050068200, -0.0062620244623947, 0.0000000000000000 ] - [ -0.0014042425379068, 0.0000000000000000, 0.0099009142453984 ] - [ 0.0014042425379068, 0.0000000000000000, -0.0099009142453984 ] displacement_ids: [ 24639, 24640, 24641, 24642 ] - atom: 127 pair_distance: 6.51045748 displacements: - [ 0.0077966050068200, 0.0062620244623947, 0.0000000000000000 ] - [ -0.0077966050068200, -0.0062620244623947, 0.0000000000000000 ] - [ -0.0014042425379068, 0.0000000000000000, 0.0099009142453984 ] - [ 0.0014042425379068, 0.0000000000000000, -0.0099009142453984 ] displacement_ids: [ 24643, 24644, 24645, 24646 ] - atom: 128 pair_distance: 9.58271832 displacements: - [ 0.0077966050068200, 0.0062620244623947, 0.0000000000000000 ] - [ -0.0077966050068200, -0.0062620244623947, 0.0000000000000000 ] - [ -0.0014042425379068, 0.0000000000000000, 0.0099009142453984 ] - [ 0.0014042425379068, 0.0000000000000000, -0.0099009142453984 ] displacement_ids: [ 24647, 24648, 24649, 24650 ]displacement_pair_info: number_of_singles: 42 number_of_pairs: 24608 duplicated_supercell_ids: # 0 means perfect supercell - [ 3275, 99 ] - [ 4043, 100 ] - [ 4811, 101 ] - [ 5195, 102 ] - [ 5579, 103 ] - [ 6347, 104 ] - [ 3276, 523 ] - [ 4044, 524 ] - [ 4812, 525 ] - [ 5196, 526 ] - [ 5580, 527 ] - [ 6348, 528 ] - [ 3277, 987 ] - [ 4045, 988 ] - [ 4813, 989 ] - [ 5197, 990 ] - [ 5581, 991 ] - [ 6349, 992 ] - [ 3278, 1755 ] - [ 4046, 1756 ] - [ 4814, 1757 ] - [ 5198, 1758 ] - [ 5582, 1759 ] - [ 6350, 1760 ] - [ 3279, 2483 ] - [ 4047, 2484 ] - [ 4815, 2485 ] - [ 5199, 2486 ] - [ 5583, 2487 ] - [ 6351, 2488 ] - [ 3280, 2907 ] - [ 4048, 2908 ] - [ 4816, 2909 ] - [ 5200, 2910 ] - [ 5584, 2911 ] - [ 6352, 2912 ] - [ 7115, 147 ] - [ 7539, 148 ] - [ 7963, 149 ] - [ 8731, 150 ] - [ 9499, 151 ] - [ 9923, 152 ] - [ 7116, 571 ] - [ 7540, 572 ] - [ 7964, 573 ] - [ 8732, 574 ] - [ 9500, 575 ] - [ 9924, 576 ] - [ 7117, 1083 ] - [ 7541, 1084 ] - [ 7965, 1085 ] - [ 8733, 1086 ] - [ 9501, 1087 ] - [ 9925, 1088 ] - [ 7118, 1851 ] - [ 7542, 1852 ] - [ 7966, 1853 ] - [ 8734, 1854 ] - [ 9502, 1855 ] - [ 9926, 1856 ] - [ 7119, 2531 ] - [ 7543, 2532 ] - [ 7967, 2533 ] - [ 8735, 2534 ] - [ 9503, 2535 ] - [ 9927, 2536 ] - [ 7120, 2955 ] - [ 7544, 2956 ] - [ 7968, 2957 ] - [ 8736, 2958 ] - [ 9504, 2959 ] - [ 9928, 2960 ] - [ 10347, 203 ] - [ 11115, 204 ] - [ 11883, 205 ] - [ 12651, 206 ] - [ 13419, 207 ] - [ 14187, 208 ] - [ 10348, 627 ] - [ 11116, 628 ] - [ 11884, 629 ] - [ 12652, 630 ] - [ 13420, 631 ] - [ 14188, 632 ] - [ 10349, 1179 ] - [ 11117, 1180 ] - [ 11885, 1181 ] - [ 12653, 1182 ] - [ 13421, 1183 ] - [ 14189, 1184 ] - [ 10350, 1947 ] - [ 11118, 1948 ] - [ 11886, 1949 ] - [ 12654, 1950 ] - [ 13422, 1951 ] - [ 14190, 1952 ] - [ 10351, 2587 ] - [ 11119, 2588 ] - [ 11887, 2589 ] - [ 12655, 2590 ] - [ 13423, 2591 ] - [ 14191, 2592 ] - [ 10352, 3011 ] - [ 11120, 3012 ] - [ 11888, 3013 ] - [ 12656, 3014 ] - [ 13424, 3015 ] - [ 14192, 3016 ] - [ 15805, 1205 ] - [ 16573, 1206 ] - [ 15806, 1973 ] - [ 16574, 1974 ] - [ 17341, 2613 ] - [ 17765, 2614 ] - [ 17342, 3037 ] - [ 17766, 3038 ] - [ 18187, 267 ] - [ 18611, 268 ] - [ 19035, 269 ] - [ 19803, 270 ] - [ 20571, 271 ] - [ 20995, 272 ] - [ 18188, 691 ] - [ 18612, 692 ] - [ 19036, 693 ] - [ 19804, 694 ] - [ 20572, 695 ] - [ 20996, 696 ] - [ 18189, 1251 ] - [ 18613, 1252 ] - [ 19037, 1253 ] - [ 19805, 1254 ] - [ 20573, 1255 ] - [ 20997, 1256 ] - [ 18190, 2019 ] - [ 18614, 2020 ] - [ 19038, 2021 ] - [ 19806, 2022 ] - [ 20574, 2023 ] - [ 20998, 2024 ] - [ 18191, 2651 ] - [ 18615, 2652 ] - [ 19039, 2653 ] - [ 19807, 2654 ] - [ 20575, 2655 ] - [ 20999, 2656 ] - [ 18192, 3075 ] - [ 18616, 3076 ] - [ 19040, 3077 ] - [ 19808, 3078 ] - [ 20576, 3079 ] - [ 21000, 3080 ] - [ 22269, 1301 ] - [ 23037, 1302 ] - [ 22270, 2069 ] - [ 23038, 2070 ] - [ 23805, 2665 ] - [ 24229, 2666 ] - [ 23806, 3089 ] - [ 24230, 3090 ] - [ 7171, 3467 ] - [ 7595, 3468 ] - [ 8059, 3469 ] - [ 8827, 3470 ] - [ 9555, 3471 ] - [ 9979, 3472 ] - [ 7172, 4235 ] - [ 7596, 4236 ] - [ 8060, 4237 ] - [ 8828, 4238 ] - [ 9556, 4239 ] - [ 9980, 4240 ] - [ 7173, 4907 ] - [ 7597, 4908 ] - [ 8061, 4909 ] - [ 8829, 4910 ] - [ 9557, 4911 ] - [ 9981, 4912 ] - [ 7174, 5291 ] - [ 7598, 5292 ] - [ 8062, 5293 ] - [ 8830, 5294 ] - [ 9558, 5295 ] - [ 9982, 5296 ] - [ 7175, 5771 ] - [ 7599, 5772 ] - [ 8063, 5773 ] - [ 8831, 5774 ] - [ 9559, 5775 ] - [ 9983, 5776 ] - [ 7176, 6539 ] - [ 7600, 6540 ] - [ 8064, 6541 ] - [ 8832, 6542 ] - [ 9560, 6543 ] - [ 9984, 6544 ] - [ 10443, 3563 ] - [ 11211, 3564 ] - [ 11979, 3565 ] - [ 12747, 3566 ] - [ 13515, 3567 ] - [ 14283, 3568 ] - [ 10444, 4331 ] - [ 11212, 4332 ] - [ 11980, 4333 ] - [ 12748, 4334 ] - [ 13516, 4335 ] - [ 14284, 4336 ] - [ 10445, 4955 ] - [ 11213, 4956 ] - [ 11981, 4957 ] - [ 12749, 4958 ] - [ 13517, 4959 ] - [ 14285, 4960 ] - [ 10446, 5339 ] - [ 11214, 5340 ] - [ 11982, 5341 ] - [ 12750, 5342 ] - [ 13518, 5343 ] - [ 14286, 5344 ] - [ 10447, 5867 ] - [ 11215, 5868 ] - [ 11983, 5869 ] - [ 12751, 5870 ] - [ 13519, 5871 ] - [ 14287, 5872 ] - [ 10448, 6635 ] - [ 11216, 6636 ] - [ 11984, 6637 ] - [ 12752, 6638 ] - [ 13520, 6639 ] - [ 14288, 6640 ] - [ 15011, 3587 ] - [ 15435, 3588 ] - [ 15899, 3589 ] - [ 16667, 3590 ] - [ 17395, 3591 ] - [ 17819, 3592 ] - [ 15012, 4355 ] - [ 15436, 4356 ] - [ 15900, 4357 ] - [ 16668, 4358 ] - [ 17396, 4359 ] - [ 17820, 4360 ] - [ 15013, 4979 ] - [ 15437, 4980 ] - [ 15901, 4981 ] - [ 16669, 4982 ] - [ 17397, 4983 ] - [ 17821, 4984 ] - [ 15014, 5363 ] - [ 15438, 5364 ] - [ 15902, 5365 ] - [ 16670, 5366 ] - [ 17398, 5367 ] - [ 17822, 5368 ] - [ 15015, 5891 ] - [ 15439, 5892 ] - [ 15903, 5893 ] - [ 16671, 5894 ] - [ 17399, 5895 ] - [ 17823, 5896 ] - [ 15016, 6659 ] - [ 15440, 6660 ] - [ 15904, 6661 ] - [ 16672, 6662 ] - [ 17400, 6663 ] - [ 17824, 6664 ] - [ 18243, 3635 ] - [ 18667, 3636 ] - [ 19131, 3637 ] - [ 19899, 3638 ] - [ 20627, 3639 ] - [ 21051, 3640 ] - [ 18244, 4403 ] - [ 18668, 4404 ] - [ 19132, 4405 ] - [ 19900, 4406 ] - [ 20628, 4407 ] - [ 21052, 4408 ] - [ 18245, 5027 ] - [ 18669, 5028 ] - [ 19133, 5029 ] - [ 19901, 5030 ] - [ 20629, 5031 ] - [ 21053, 5032 ] - [ 18246, 5411 ] - [ 18670, 5412 ] - 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[ 24336, 10164 ] - [ 15115, 10659 ] - [ 15539, 10660 ] - [ 16091, 10661 ] - [ 16859, 10662 ] - [ 17499, 10663 ] - [ 17923, 10664 ] - [ 15116, 11427 ] - [ 15540, 11428 ] - [ 16092, 11429 ] - [ 16860, 11430 ] - [ 17500, 11431 ] - [ 17924, 11432 ] - [ 15117, 12195 ] - [ 15541, 12196 ] - [ 16093, 12197 ] - [ 16861, 12198 ] - [ 17501, 12199 ] - [ 17925, 12200 ] - [ 15118, 12963 ] - [ 15542, 12964 ] - [ 16094, 12965 ] - [ 16862, 12966 ] - [ 17502, 12967 ] - [ 17926, 12968 ] - [ 15119, 13731 ] - [ 15543, 13732 ] - [ 16095, 13733 ] - [ 16863, 13734 ] - [ 17503, 13735 ] - [ 17927, 13736 ] - [ 15120, 14499 ] - [ 15544, 14500 ] - [ 16096, 14501 ] - [ 16864, 14502 ] - [ 17504, 14503 ] - [ 17928, 14504 ] - [ 18347, 10707 ] - [ 18771, 10708 ] - [ 19323, 10709 ] - [ 20091, 10710 ] - [ 20731, 10711 ] - [ 21155, 10712 ] - [ 18348, 11475 ] - [ 18772, 11476 ] - [ 19324, 11477 ] - [ 20092, 11478 ] - [ 20732, 11479 ] - [ 21156, 11480 ] - [ 18349, 12243 ] - [ 18773, 12244 ] - [ 19325, 12245 ] - [ 20093, 12246 ] - 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