# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/4878e034-7af0-4142-aa19-05a2fb958aa0/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 Ba2Hf7O16 / R-3 (148) / materials id 756180](https://mdr.nims.go.jp/datasets/36e66f9c-bbc9-4a24-8302-4849474007b2) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.198647538963976, 1.846740017663582, 8.957833613333323 ] # a - 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[ 3826, 2302 ] - [ 4276, 2303 ] - [ 4726, 2304 ] - [ 5171, 1397 ] - [ 5621, 1398 ] - [ 5172, 1847 ] - [ 5622, 1848 ] - [ 6371, 1403 ] - [ 6821, 1404 ] - [ 7271, 1405 ] - [ 7721, 1406 ] - [ 8171, 1407 ] - [ 8621, 1408 ] - [ 6372, 1853 ] - [ 6822, 1854 ] - [ 7272, 1855 ] - [ 7722, 1856 ] - [ 8172, 1857 ] - [ 8622, 1858 ] - [ 6375, 2191 ] - [ 6825, 2192 ] - [ 7275, 2193 ] - [ 7725, 2194 ] - [ 8175, 2195 ] - [ 8625, 2196 ] - [ 6376, 2341 ] - [ 6826, 2342 ] - [ 7276, 2343 ] - [ 7726, 2344 ] - [ 8176, 2345 ] - [ 8626, 2346 ] - [ 9071, 1409 ] - [ 9521, 1410 ] - [ 9971, 1411 ] - [ 10421, 1412 ] - [ 10871, 1413 ] - [ 11321, 1414 ] - [ 9072, 1859 ] - [ 9522, 1860 ] - [ 9972, 1861 ] - [ 10422, 1862 ] - [ 10872, 1863 ] - [ 11322, 1864 ] - [ 9075, 2197 ] - [ 9525, 2198 ] - [ 9975, 2199 ] - [ 10425, 2200 ] - [ 10875, 2201 ] - [ 11325, 2202 ] - [ 9076, 2347 ] - [ 9526, 2348 ] - [ 9976, 2349 ] - [ 10426, 2350 ] - [ 10876, 2351 ] - [ 11326, 2352 ] - [ 11771, 1439 ] - [ 12221, 1440 ] - [ 11772, 1889 ] - [ 12222, 1890 ] - [ 5177, 2597 ] - [ 5627, 2598 ] - [ 6049, 2601 ] - [ 6199, 2602 ] - [ 5178, 3047 ] - [ 5628, 3048 ] - [ 6050, 3051 ] - [ 6200, 3052 ] - [ 5179, 3497 ] - [ 5629, 3498 ] - [ 6051, 3501 ] - [ 6201, 3502 ] - [ 5180, 3947 ] - [ 5630, 3948 ] - [ 6052, 3951 ] - [ 6202, 3952 ] - [ 5181, 4397 ] - [ 5631, 4398 ] - [ 6053, 4401 ] - [ 6203, 4402 ] - [ 5182, 4847 ] - [ 5632, 4848 ] - [ 6054, 4851 ] - [ 6204, 4852 ] - [ 6377, 2603 ] - [ 6827, 2604 ] - [ 7277, 2605 ] - [ 7727, 2606 ] - [ 8177, 2607 ] - [ 8627, 2608 ] - [ 6378, 3053 ] - [ 6828, 3054 ] - [ 7278, 3055 ] - [ 7728, 3056 ] - [ 8178, 3057 ] - [ 8628, 3058 ] - [ 6379, 3503 ] - [ 6829, 3504 ] - [ 7279, 3505 ] - [ 7729, 3506 ] - [ 8179, 3507 ] - [ 8629, 3508 ] - [ 6380, 3953 ] - [ 6830, 3954 ] - [ 7280, 3955 ] - [ 7730, 3956 ] - [ 8180, 3957 ] - [ 8630, 3958 ] - [ 6381, 4403 ] - [ 6831, 4404 ] - [ 7281, 4405 ] - [ 7731, 4406 ] - [ 8181, 4407 ] - [ 8631, 4408 ] - [ 6382, 4853 ] - [ 6832, 4854 ] - [ 7282, 4855 ] - [ 7732, 4856 ] - [ 8182, 4857 ] - [ 8632, 4858 ] - [ 9077, 2609 ] - [ 9527, 2610 ] - [ 9977, 2611 ] - [ 10427, 2612 ] - [ 10877, 2613 ] - [ 11327, 2614 ] - [ 9078, 3059 ] - [ 9528, 3060 ] - [ 9978, 3061 ] - [ 10428, 3062 ] - [ 10878, 3063 ] - [ 11328, 3064 ] - [ 9079, 3509 ] - [ 9529, 3510 ] - [ 9979, 3511 ] - [ 10429, 3512 ] - [ 10879, 3513 ] - [ 11329, 3514 ] - [ 9080, 3959 ] - [ 9530, 3960 ] - [ 9980, 3961 ] - [ 10430, 3962 ] - [ 10880, 3963 ] - [ 11330, 3964 ] - [ 9081, 4409 ] - [ 9531, 4410 ] - [ 9981, 4411 ] - [ 10431, 4412 ] - [ 10881, 4413 ] - [ 11331, 4414 ] - [ 9082, 4859 ] - [ 9532, 4860 ] - [ 9982, 4861 ] - [ 10432, 4862 ] - [ 10882, 4863 ] - [ 11332, 4864 ] - [ 11777, 2639 ] - [ 12227, 2640 ] - [ 12649, 2643 ] - [ 12799, 2644 ] - [ 11778, 3089 ] - [ 12228, 3090 ] - [ 12650, 3093 ] - [ 12800, 3094 ] - [ 11779, 3539 ] - [ 12229, 3540 ] - [ 12651, 3543 ] - [ 12801, 3544 ] - [ 11780, 3989 ] - [ 12230, 3990 ] - [ 12652, 3993 ] - [ 12802, 3994 ] - [ 11781, 4439 ] - [ 12231, 4440 ] - [ 12653, 4443 ] - [ 12803, 4444 ] - [ 11782, 4889 ] - [ 12232, 4890 ] - [ 12654, 4893 ] - [ 12804, 4894 ] - [ 6497, 5303 ] - [ 6947, 5304 ] - [ 7397, 5305 ] - [ 7847, 5306 ] - [ 8297, 5307 ] - [ 8747, 5308 ] - [ 6498, 5753 ] - [ 6948, 5754 ] - [ 7398, 5755 ] - [ 7848, 5756 ] - [ 8298, 5757 ] - [ 8748, 5758 ] - [ 6501, 6091 ] - [ 6951, 6092 ] - [ 7401, 6093 ] - [ 7851, 6094 ] - [ 8301, 6095 ] - [ 8751, 6096 ] - [ 6502, 6241 ] - [ 6952, 6242 ] - [ 7402, 6243 ] - [ 7852, 6244 ] - [ 8302, 6245 ] - [ 8752, 6246 ] - [ 9197, 5309 ] - [ 9647, 5310 ] - [ 10097, 5311 ] - [ 10547, 5312 ] - [ 10997, 5313 ] - [ 11447, 5314 ] - [ 9198, 5759 ] - [ 9648, 5760 ] - [ 10098, 5761 ] - [ 10548, 5762 ] - [ 10998, 5763 ] - [ 11448, 5764 ] - [ 9201, 6097 ] - [ 9651, 6098 ] - [ 10101, 6099 ] - [ 10551, 6100 ] - [ 11001, 6101 ] - [ 11451, 6102 ] - [ 9202, 6247 ] - [ 9652, 6248 ] - [ 10102, 6249 ] - [ 10552, 6250 ] - [ 11002, 6251 ] - [ 11452, 6252 ] - [ 11897, 5339 ] - [ 12347, 5340 ] - [ 11898, 5789 ] - [ 12348, 5790 ] - [ 9203, 6509 ] - [ 9653, 6510 ] - [ 10103, 6511 ] - [ 10553, 6512 ] - [ 11003, 6513 ] - [ 11453, 6514 ] - [ 9204, 6959 ] - [ 9654, 6960 ] - [ 10104, 6961 ] - [ 10554, 6962 ] - [ 11004, 6963 ] - [ 11454, 6964 ] - [ 9205, 7409 ] - [ 9655, 7410 ] - [ 10105, 7411 ] - [ 10555, 7412 ] - [ 11005, 7413 ] - [ 11455, 7414 ] - [ 9206, 7859 ] - [ 9656, 7860 ] - [ 10106, 7861 ] - [ 10556, 7862 ] - [ 11006, 7863 ] - [ 11456, 7864 ] - [ 9207, 8309 ] - [ 9657, 8310 ] - [ 10107, 8311 ] - [ 10557, 8312 ] - [ 11007, 8313 ] - [ 11457, 8314 ] - [ 9208, 8759 ] - [ 9658, 8760 ] - [ 10108, 8761 ] - [ 10558, 8762 ] - [ 11008, 8763 ] - [ 11458, 8764 ] - [ 11903, 6539 ] - [ 12353, 6540 ] - [ 12691, 6543 ] - [ 12841, 6544 ] - [ 11904, 6989 ] - [ 12354, 6990 ] - [ 12692, 6993 ] - [ 12842, 6994 ] - [ 11905, 7439 ] - [ 12355, 7440 ] - [ 12693, 7443 ] - [ 12843, 7444 ] - [ 11906, 7889 ] - [ 12356, 7890 ] - [ 12694, 7893 ] - [ 12844, 7894 ] - [ 11907, 8339 ] - [ 12357, 8340 ] - [ 12695, 8343 ] - [ 12845, 8344 ] - [ 11908, 8789 ] - [ 12358, 8790 ] - [ 12696, 8793 ] - [ 12846, 8794 ] - [ 11909, 9239 ] - [ 12359, 9240 ] - [ 12697, 9243 ] - [ 12847, 9244 ] - [ 11910, 9689 ] - [ 12360, 9690 ] - [ 12698, 9693 ] - [ 12848, 9694 ] - [ 11911, 10139 ] - [ 12361, 10140 ] - [ 12699, 10143 ] - [ 12849, 10144 ] - [ 11912, 10589 ] - [ 12362, 10590 ] - [ 12700, 10593 ] - [ 12850, 10594 ] - [ 11913, 11039 ] - [ 12363, 11040 ] - [ 12701, 11043 ] - [ 12851, 11044 ] - [ 11914, 11489 ] - [ 12364, 11490 ] - [ 12702, 11493 ] - [ 12852, 11494 ] - [ 486, 0 ] - [ 36, 0 ] - [ 485, 0 ] - [ 35, 0 ] - [ 1722, 0 ] - [ 1272, 0 ] - [ 1721, 0 ] - [ 1271, 0 ] - [ 2928, 0 ] - [ 2478, 0 ] - [ 3828, 0 ] - [ 3378, 0 ] - [ 4728, 0 ] - [ 4278, 0 ] - [ 2927, 0 ] - [ 2477, 0 ] - [ 3827, 0 ] - [ 3377, 0 ] - [ 4727, 0 ] - [ 4277, 0 ] - [ 2930, 0 ] - [ 2480, 0 ] - [ 3830, 0 ] - [ 3380, 0 ] - [ 4730, 0 ] - [ 4280, 0 ] - [ 2929, 0 ] - [ 2479, 0 ] - [ 3829, 0 ] - [ 3379, 0 ] - [ 4729, 0 ] - [ 4279, 0 ] - [ 2932, 0 ] - [ 2482, 0 ] - [ 3832, 0 ] - [ 3382, 0 ] - [ 4732, 0 ] - [ 4282, 0 ] - 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