# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/61ce9f79-95d2-4e0a-a7ce-9e1265710560/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 TlIn5S7 / P2_1/m (11) / materials id 562480](https://mdr.nims.go.jp/datasets/d8066be9-1f2e-4ff6-841c-f7adc98fa224) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.043663300296082, 0.000000000000000, 0.000000000000000 ] # a - 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[ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0021078593108865, 0.0000000000000000, 0.0097753224563443 ] - [ 0.0021078593108865, 0.0000000000000000, -0.0097753224563443 ] displacement_ids: [ 25761, 25762, 25763, 25764, 25765, 25766 ]displacement_pair_info: number_of_singles: 78 number_of_pairs: 25688 duplicated_supercell_ids: # 0 means perfect supercell - [ 2577, 637 ] - [ 3045, 638 ] - [ 2578, 1105 ] - [ 3046, 1106 ] - [ 3513, 1557 ] - [ 3773, 1558 ] - [ 3514, 1817 ] - [ 3774, 1818 ] - [ 4553, 655 ] - [ 5021, 656 ] - [ 4554, 1123 ] - [ 5022, 1124 ] - [ 5489, 1567 ] - [ 5749, 1568 ] - [ 5490, 1827 ] - [ 5750, 1828 ] - [ 6007, 129 ] - [ 6267, 130 ] - [ 6527, 131 ] - [ 6995, 132 ] - [ 7463, 133 ] - [ 7723, 134 ] - [ 6008, 389 ] - [ 6268, 390 ] - [ 6528, 391 ] - [ 6996, 392 ] - [ 7464, 393 ] - [ 7724, 394 ] - [ 6009, 689 ] - [ 6269, 690 ] - [ 6529, 691 ] - [ 6997, 692 ] - [ 7465, 693 ] - [ 7725, 694 ] - [ 6010, 1157 ] - [ 6270, 1158 ] - [ 6530, 1159 ] - [ 6998, 1160 ] - [ 7466, 1161 ] - [ 7726, 1162 ] - [ 6011, 1585 ] - [ 6271, 1586 ] - [ 6531, 1587 ] - [ 6999, 1588 ] - [ 7467, 1589 ] - [ 7727, 1590 ] - [ 6012, 1845 ] - [ 6272, 1846 ] - [ 6532, 1847 ] - [ 7000, 1848 ] - [ 7468, 1849 ] - [ 7728, 1850 ] - [ 7983, 139 ] - [ 8243, 140 ] - [ 8503, 141 ] - [ 8971, 142 ] - [ 9439, 143 ] - [ 9699, 144 ] - [ 7984, 399 ] - [ 8244, 400 ] - [ 8504, 401 ] - [ 8972, 402 ] - [ 9440, 403 ] - [ 9700, 404 ] - [ 7985, 707 ] - [ 8245, 708 ] - [ 8505, 709 ] - [ 8973, 710 ] - [ 9441, 711 ] - [ 9701, 712 ] - [ 7986, 1175 ] - [ 8246, 1176 ] - [ 8506, 1177 ] - [ 8974, 1178 ] - [ 9442, 1179 ] - [ 9702, 1180 ] - [ 7987, 1595 ] - [ 8247, 1596 ] - [ 8507, 1597 ] - [ 8975, 1598 ] - [ 9443, 1599 ] - [ 9703, 1600 ] - [ 7988, 1855 ] - [ 8248, 1856 ] - [ 8508, 1857 ] - [ 8976, 1858 ] - [ 9444, 1859 ] - [ 9704, 1860 ] - [ 10481, 727 ] - [ 10949, 728 ] - [ 10482, 1195 ] - [ 10950, 1196 ] - [ 11417, 1607 ] - [ 11677, 1608 ] - [ 11418, 1867 ] - [ 11678, 1868 ] - [ 11935, 199 ] - [ 12195, 200 ] - [ 12455, 201 ] - [ 12923, 202 ] - [ 13391, 203 ] - [ 13651, 204 ] - [ 11936, 459 ] - [ 12196, 460 ] - [ 12456, 461 ] - [ 12924, 462 ] - [ 13392, 463 ] - [ 13652, 464 ] - [ 11937, 815 ] - [ 12197, 816 ] - [ 12457, 817 ] - [ 12925, 818 ] - [ 13393, 819 ] - [ 13653, 820 ] - [ 11938, 1283 ] - [ 12198, 1284 ] - [ 12458, 1285 ] - [ 12926, 1286 ] - [ 13394, 1287 ] - [ 13654, 1288 ] - [ 11939, 1655 ] - [ 12199, 1656 ] - [ 12459, 1657 ] - [ 12927, 1658 ] - [ 13395, 1659 ] - [ 13655, 1660 ] - [ 11940, 1915 ] - [ 12200, 1916 ] - [ 12460, 1917 ] - [ 12928, 1918 ] - [ 13396, 1919 ] - [ 13656, 1920 ] - [ 14433, 835 ] - [ 14901, 836 ] - [ 14434, 1303 ] - [ 14902, 1304 ] - [ 15369, 1667 ] - [ 15629, 1668 ] - [ 15370, 1927 ] - [ 15630, 1928 ] - [ 16409, 853 ] - [ 16877, 854 ] - [ 16410, 1321 ] - [ 16878, 1322 ] - [ 17345, 1677 ] - [ 17605, 1678 ] - [ 17346, 1937 ] - [ 17606, 1938 ] - [ 18385, 871 ] - [ 18853, 872 ] - [ 18386, 1339 ] - [ 18854, 1340 ] - [ 19321, 1687 ] - [ 19581, 1688 ] - [ 19322, 1947 ] - [ 19582, 1948 ] - [ 19839, 249 ] - [ 20099, 250 ] - [ 20359, 251 ] - [ 20827, 252 ] - [ 21295, 253 ] - [ 21555, 254 ] - [ 19840, 509 ] - [ 20100, 510 ] - [ 20360, 511 ] - [ 20828, 512 ] - [ 21296, 513 ] - [ 21556, 514 ] - [ 19841, 905 ] - [ 20101, 906 ] - [ 20361, 907 ] - [ 20829, 908 ] - [ 21297, 909 ] - [ 21557, 910 ] - [ 19842, 1373 ] - [ 20102, 1374 ] - [ 20362, 1375 ] - [ 20830, 1376 ] - [ 21298, 1377 ] - [ 21558, 1378 ] - [ 19843, 1705 ] - [ 20103, 1706 ] - [ 20363, 1707 ] - [ 20831, 1708 ] - [ 21299, 1709 ] - [ 21559, 1710 ] - [ 19844, 1965 ] - [ 20104, 1966 ] - [ 20364, 1967 ] - [ 20832, 1968 ] - [ 21300, 1969 ] - [ 21560, 1970 ] - [ 21815, 259 ] - [ 22075, 260 ] - [ 22335, 261 ] - [ 22803, 262 ] - [ 23271, 263 ] - [ 23531, 264 ] - [ 21816, 519 ] - [ 22076, 520 ] - [ 22336, 521 ] - [ 22804, 522 ] - [ 23272, 523 ] - [ 23532, 524 ] - [ 21817, 923 ] - [ 22077, 924 ] - [ 22337, 925 ] - [ 22805, 926 ] - [ 23273, 927 ] - [ 23533, 928 ] - [ 21818, 1391 ] - [ 22078, 1392 ] - [ 22338, 1393 ] - [ 22806, 1394 ] - [ 23274, 1395 ] - [ 23534, 1396 ] - [ 21819, 1715 ] - [ 22079, 1716 ] - [ 22339, 1717 ] - [ 22807, 1718 ] - [ 23275, 1719 ] - [ 23535, 1720 ] - [ 21820, 1975 ] - [ 22080, 1976 ] - [ 22340, 1977 ] - [ 22808, 1978 ] - [ 23276, 1979 ] - [ 23536, 1980 ] - [ 23791, 289 ] - [ 24051, 290 ] - [ 24311, 291 ] - [ 24779, 292 ] - [ 25247, 293 ] - [ 25507, 294 ] - [ 23792, 549 ] - [ 24052, 550 ] - [ 24312, 551 ] - [ 24780, 552 ] - [ 25248, 553 ] - [ 25508, 554 ] - [ 23793, 977 ] - [ 24053, 978 ] - [ 24313, 979 ] - [ 24781, 980 ] - [ 25249, 981 ] - [ 25509, 982 ] - [ 23794, 1445 ] - [ 24054, 1446 ] - [ 24314, 1447 ] - [ 24782, 1448 ] - [ 25250, 1449 ] - [ 25510, 1450 ] - [ 23795, 1745 ] - [ 24055, 1746 ] - [ 24315, 1747 ] - [ 24783, 1748 ] - [ 25251, 1749 ] - [ 25511, 1750 ] - [ 23796, 2005 ] - [ 24056, 2006 ] - [ 24316, 2007 ] - [ 24784, 2008 ] - [ 25252, 2009 ] - [ 25512, 2010 ] - [ 4589, 2631 ] - [ 5057, 2632 ] - [ 4590, 3099 ] - [ 5058, 3100 ] - [ 5509, 3543 ] - [ 5769, 3544 ] - [ 5510, 3803 ] - [ 5770, 3804 ] - [ 6027, 2105 ] - [ 6287, 2106 ] - [ 6563, 2107 ] - [ 7031, 2108 ] - [ 7483, 2109 ] - [ 7743, 2110 ] - [ 6028, 2365 ] - [ 6288, 2366 ] - [ 6564, 2367 ] - [ 7032, 2368 ] - [ 7484, 2369 ] - [ 7744, 2370 ] - [ 6029, 2665 ] - [ 6289, 2666 ] - [ 6565, 2667 ] - [ 7033, 2668 ] - [ 7485, 2669 ] - [ 7745, 2670 ] - [ 6030, 3133 ] - [ 6290, 3134 ] - [ 6566, 3135 ] - [ 7034, 3136 ] - [ 7486, 3137 ] - [ 7746, 3138 ] - [ 6031, 3561 ] - [ 6291, 3562 ] - [ 6567, 3563 ] - [ 7035, 3564 ] - [ 7487, 3565 ] - [ 7747, 3566 ] - [ 6032, 3821 ] - [ 6292, 3822 ] - [ 6568, 3823 ] - [ 7036, 3824 ] - [ 7488, 3825 ] - [ 7748, 3826 ] - [ 8003, 2115 ] - [ 8263, 2116 ] - [ 8539, 2117 ] - [ 9007, 2118 ] - [ 9459, 2119 ] - [ 9719, 2120 ] - [ 8004, 2375 ] - [ 8264, 2376 ] - [ 8540, 2377 ] - [ 9008, 2378 ] - [ 9460, 2379 ] - [ 9720, 2380 ] - [ 8005, 2683 ] - [ 8265, 2684 ] - [ 8541, 2685 ] - [ 9009, 2686 ] - [ 9461, 2687 ] - [ 9721, 2688 ] - [ 8006, 3151 ] - [ 8266, 3152 ] - [ 8542, 3153 ] - [ 9010, 3154 ] - [ 9462, 3155 ] - [ 9722, 3156 ] - [ 8007, 3571 ] - [ 8267, 3572 ] - [ 8543, 3573 ] - [ 9011, 3574 ] - [ 9463, 3575 ] - [ 9723, 3576 ] - [ 8008, 3831 ] - [ 8268, 3832 ] - [ 8544, 3833 ] - [ 9012, 3834 ] - [ 9464, 3835 ] - [ 9724, 3836 ] - [ 10517, 2703 ] - [ 10985, 2704 ] - [ 10518, 3171 ] - [ 10986, 3172 ] - [ 11437, 3583 ] - [ 11697, 3584 ] - [ 11438, 3843 ] - [ 11698, 3844 ] - [ 11955, 2175 ] - [ 12215, 2176 ] - [ 12491, 2177 ] - [ 12959, 2178 ] - [ 13411, 2179 ] - [ 13671, 2180 ] - [ 11956, 2435 ] - [ 12216, 2436 ] - [ 12492, 2437 ] - [ 12960, 2438 ] - [ 13412, 2439 ] - [ 13672, 2440 ] - [ 11957, 2791 ] - [ 12217, 2792 ] - [ 12493, 2793 ] - [ 12961, 2794 ] - [ 13413, 2795 ] - [ 13673, 2796 ] - [ 11958, 3259 ] - [ 12218, 3260 ] - [ 12494, 3261 ] - [ 12962, 3262 ] - [ 13414, 3263 ] - [ 13674, 3264 ] - [ 11959, 3631 ] - [ 12219, 3632 ] - [ 12495, 3633 ] - [ 12963, 3634 ] - [ 13415, 3635 ] - [ 13675, 3636 ] - [ 11960, 3891 ] - [ 12220, 3892 ] - [ 12496, 3893 ] - [ 12964, 3894 ] - [ 13416, 3895 ] - [ 13676, 3896 ] - [ 14469, 2811 ] - [ 14937, 2812 ] - [ 14470, 3279 ] - [ 14938, 3280 ] - [ 15389, 3643 ] - [ 15649, 3644 ] - [ 15390, 3903 ] - [ 15650, 3904 ] - [ 16445, 2829 ] - [ 16913, 2830 ] - [ 16446, 3297 ] - [ 16914, 3298 ] - [ 17365, 3653 ] - [ 17625, 3654 ] - [ 17366, 3913 ] - [ 17626, 3914 ] - [ 18421, 2847 ] - [ 18889, 2848 ] - [ 18422, 3315 ] - [ 18890, 3316 ] - [ 19341, 3663 ] - [ 19601, 3664 ] - [ 19342, 3923 ] - [ 19602, 3924 ] - [ 19859, 2225 ] - [ 20119, 2226 ] - [ 20395, 2227 ] - [ 20863, 2228 ] - [ 21315, 2229 ] - [ 21575, 2230 ] - [ 19860, 2485 ] - [ 20120, 2486 ] - [ 20396, 2487 ] - [ 20864, 2488 ] - [ 21316, 2489 ] - [ 21576, 2490 ] - [ 19861, 2881 ] - [ 20121, 2882 ] - [ 20397, 2883 ] - [ 20865, 2884 ] - [ 21317, 2885 ] - [ 21577, 2886 ] - [ 19862, 3349 ] - [ 20122, 3350 ] - [ 20398, 3351 ] - [ 20866, 3352 ] - [ 21318, 3353 ] - [ 21578, 3354 ] - [ 19863, 3681 ] - [ 20123, 3682 ] - [ 20399, 3683 ] - [ 20867, 3684 ] - [ 21319, 3685 ] - [ 21579, 3686 ] - [ 19864, 3941 ] - [ 20124, 3942 ] - [ 20400, 3943 ] - [ 20868, 3944 ] - [ 21320, 3945 ] - [ 21580, 3946 ] - [ 21835, 2235 ] - [ 22095, 2236 ] - [ 22371, 2237 ] - [ 22839, 2238 ] - [ 23291, 2239 ] - [ 23551, 2240 ] - [ 21836, 2495 ] - [ 22096, 2496 ] - [ 22372, 2497 ] - [ 22840, 2498 ] - [ 23292, 2499 ] - [ 23552, 2500 ] - [ 21837, 2899 ] - [ 22097, 2900 ] - [ 22373, 2901 ] - [ 22841, 2902 ] - [ 23293, 2903 ] - [ 23553, 2904 ] - [ 21838, 3367 ] - [ 22098, 3368 ] - [ 22374, 3369 ] - [ 22842, 3370 ] - [ 23294, 3371 ] - [ 23554, 3372 ] - [ 21839, 3691 ] - [ 22099, 3692 ] - [ 22375, 3693 ] - [ 22843, 3694 ] - [ 23295, 3695 ] - [ 23555, 3696 ] - [ 21840, 3951 ] - [ 22100, 3952 ] - [ 22376, 3953 ] - [ 22844, 3954 ] - [ 23296, 3955 ] - [ 23556, 3956 ] - [ 23811, 2265 ] - [ 24071, 2266 ] - [ 24347, 2267 ] - [ 24815, 2268 ] - [ 25267, 2269 ] - [ 25527, 2270 ] - [ 23812, 2525 ] - 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[ 12226, 4412 ] - [ 12510, 4413 ] - [ 12978, 4414 ] - [ 13422, 4415 ] - [ 13682, 4416 ] - [ 11967, 4767 ] - [ 12227, 4768 ] - [ 12511, 4769 ] - [ 12979, 4770 ] - [ 13423, 4771 ] - [ 13683, 4772 ] - [ 11968, 5235 ] - [ 12228, 5236 ] - [ 12512, 5237 ] - [ 12980, 5238 ] - [ 13424, 5239 ] - [ 13684, 5240 ] - [ 11969, 5607 ] - [ 12229, 5608 ] - [ 12513, 5609 ] - [ 12981, 5610 ] - [ 13425, 5611 ] - [ 13685, 5612 ] - [ 11970, 5867 ] - [ 12230, 5868 ] - [ 12514, 5869 ] - [ 12982, 5870 ] - [ 13426, 5871 ] - [ 13686, 5872 ] - [ 14487, 4787 ] - [ 14955, 4788 ] - [ 14488, 5255 ] - [ 14956, 5256 ] - [ 15399, 5619 ] - [ 15659, 5620 ] - [ 15400, 5879 ] - [ 15660, 5880 ] - [ 16463, 4805 ] - [ 16931, 4806 ] - [ 16464, 5273 ] - [ 16932, 5274 ] - [ 17375, 5629 ] - [ 17635, 5630 ] - [ 17376, 5889 ] - [ 17636, 5890 ] - [ 18439, 4823 ] - [ 18907, 4824 ] - [ 18440, 5291 ] - [ 18908, 5292 ] - [ 19351, 5639 ] - [ 19611, 5640 ] - [ 19352, 5899 ] - [ 19612, 5900 ] - [ 19869, 4201 ] - [ 20129, 4202 ] - [ 20413, 4203 ] - [ 20881, 4204 ] - [ 21325, 4205 ] - [ 21585, 4206 ] - [ 19870, 4461 ] - [ 20130, 4462 ] - [ 20414, 4463 ] - [ 20882, 4464 ] - [ 21326, 4465 ] - [ 21586, 4466 ] - [ 19871, 4857 ] - [ 20131, 4858 ] - [ 20415, 4859 ] - [ 20883, 4860 ] - [ 21327, 4861 ] - [ 21587, 4862 ] - [ 19872, 5325 ] - [ 20132, 5326 ] - [ 20416, 5327 ] - [ 20884, 5328 ] - [ 21328, 5329 ] - [ 21588, 5330 ] - [ 19873, 5657 ] - [ 20133, 5658 ] - [ 20417, 5659 ] - [ 20885, 5660 ] - [ 21329, 5661 ] - [ 21589, 5662 ] - [ 19874, 5917 ] - [ 20134, 5918 ] - [ 20418, 5919 ] - [ 20886, 5920 ] - [ 21330, 5921 ] - [ 21590, 5922 ] - [ 21845, 4211 ] - [ 22105, 4212 ] - [ 22389, 4213 ] - [ 22857, 4214 ] - [ 23301, 4215 ] - [ 23561, 4216 ] - [ 21846, 4471 ] - [ 22106, 4472 ] - [ 22390, 4473 ] - [ 22858, 4474 ] - [ 23302, 4475 ] - [ 23562, 4476 ] - [ 21847, 4875 ] - [ 22107, 4876 ] - [ 22391, 4877 ] - [ 22859, 4878 ] - [ 23303, 4879 ] - [ 23563, 4880 ] - [ 21848, 5343 ] - [ 22108, 5344 ] - [ 22392, 5345 ] - [ 22860, 5346 ] - [ 23304, 5347 ] - 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