# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/52f8b009-5a5b-4570-aef2-062ff7d6b0e1/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 B6O / R-3m (166) / materials id 1346](https://mdr.nims.go.jp/datasets/10c9dd2e-024f-432b-a936-5bc9fd59d019) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""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: - [ 2.685019873761806, 1.550196946895870, 4.087607223333328 ] # a - 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[ 0.064304880192079, 0.037126439889103, 0.344964221428571 ] - # 4 (B) - [ 1.392639656707816, 0.774046453227874, -0.181507319946404 ] - [ 0.774046453227870, 0.498847800435042, -0.104793300030944 ] - [ 0.064304880192079, 0.037126439889103, 0.344964221428571 ] - # 5 (B) - [ 1.392639656707816, -0.774046453227874, 0.181507319946404 ] - [ -0.774046453227870, 0.498847800435042, -0.104793300030944 ] - [ -0.064304880192079, 0.037126439889103, 0.344964221428571 ] - # 6 (B) - [ 0.051951872298655, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.839535584844203, 0.209586600061887 ] - [ -0.000000000000000, -0.074252879778207, 0.344964221428571 ] - # 7 (B) - [ -0.024808431034214, -0.164996009316954, -0.243481577902156 ] - [ -0.164996009316953, -0.215329411822928, 0.140574154544524 ] - [ -0.179064872110008, 0.103383152115119, -0.153000348571428 ] - # 8 (B) - [ -0.310589902217285, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.070452059360143, -0.281148309089048 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 13, 14, 15, 16, 17, 18 ] - atom: 2 pair_distance: 2.54481792 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: [ 19, 20, 21, 22, 23, 24 ] - atom: 3 pair_distance: 2.54481792 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: [ 25, 26, 27, 28, 29, 30 ] - 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atom: 19 pair_distance: 2.83215147 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2125, 2126, 2127, 2128 ] - atom: 22 pair_distance: 2.85866799 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2129, 2130, 2131, 2132 ] - atom: 25 pair_distance: 2.82430448 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2133, 2134, 2135, 2136 ] - atom: 28 pair_distance: 4.61245105 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2137, 2138, 2139, 2140 ] - atom: 31 pair_distance: 3.48487707 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2141, 2142, 2143, 2144 ] - atom: 34 pair_distance: 5.33674625 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2145, 2146, 2147, 2148 ] - atom: 37 pair_distance: 0.00000000 displacements: - [ 0.0040113576539309, 0.0000000000000000, 0.0091601861210485 ] - [ -0.0040113576539309, 0.0000000000000000, -0.0091601861210485 ] displacement_ids: [ 2149, 2150 ] - atom: 38 pair_distance: 2.98856552 displacements: - [ 0.0040113576539309, 0.0000000000000000, 0.0091601861210485 ] - [ -0.0040113576539309, 0.0000000000000000, -0.0091601861210485 ] displacement_ids: [ 2151, 2152 ] - atom: 39 pair_distance: 5.13039717 displacements: - [ 0.0040113576539309, 0.0000000000000000, 0.0091601861210485 ] - [ -0.0040113576539309, 0.0000000000000000, -0.0091601861210485 ] displacement_ids: [ 2153, 2154 ] - atom: 40 pair_distance: 6.04266244 displacements: - [ 0.0040113576539309, 0.0000000000000000, 0.0091601861210485 ] - [ -0.0040113576539309, 0.0000000000000000, -0.0091601861210485 ] displacement_ids: [ 2155, 2156 ] - atom: 41 pair_distance: 5.13039717 displacements: - [ 0.0040113576539309, 0.0000000000000000, 0.0091601861210485 ] - [ -0.0040113576539309, 0.0000000000000000, -0.0091601861210485 ] displacement_ids: [ 2157, 2158 ] - atom: 42 pair_distance: 3.28942776 displacements: - [ 0.0040113576539309, 0.0000000000000000, 0.0091601861210485 ] - [ -0.0040113576539309, 0.0000000000000000, -0.0091601861210485 ] displacement_ids: [ 2159, 2160 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_id: 12 paired_with: - atom: 1 pair_distance: 3.53514521 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2161, 2162, 2163, 2164 ] - atom: 4 pair_distance: 1.48665262 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2165, 2166, 2167, 2168 ] - atom: 7 pair_distance: 6.10327391 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2169, 2170, 2171, 2172 ] - atom: 10 pair_distance: 3.41580565 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2173, 2174, 2175, 2176 ] - atom: 13 pair_distance: 5.22118409 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2177, 2178, 2179, 2180 ] - atom: 16 pair_distance: 4.70337583 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2181, 2182, 2183, 2184 ] - atom: 19 pair_distance: 2.83215147 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2185, 2186, 2187, 2188 ] - atom: 22 pair_distance: 2.85866799 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2189, 2190, 2191, 2192 ] - atom: 25 pair_distance: 2.82430448 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2193, 2194, 2195, 2196 ] - atom: 28 pair_distance: 4.61245105 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2197, 2198, 2199, 2200 ] - atom: 31 pair_distance: 3.48487707 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2201, 2202, 2203, 2204 ] - atom: 34 pair_distance: 5.33674625 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2205, 2206, 2207, 2208 ] - atom: 37 pair_distance: 0.00000000 displacements: - [ 0.0040113576539309, 0.0000000000000000, 0.0091601861210485 ] - [ -0.0040113576539309, 0.0000000000000000, -0.0091601861210485 ] displacement_ids: [ 2209, 2210 ] - atom: 38 pair_distance: 2.98856552 displacements: - [ 0.0040113576539309, 0.0000000000000000, 0.0091601861210485 ] - [ -0.0040113576539309, 0.0000000000000000, -0.0091601861210485 ] displacement_ids: [ 2211, 2212 ] - atom: 39 pair_distance: 5.13039717 displacements: - [ 0.0040113576539309, 0.0000000000000000, 0.0091601861210485 ] - [ -0.0040113576539309, 0.0000000000000000, -0.0091601861210485 ] displacement_ids: [ 2213, 2214 ] - atom: 40 pair_distance: 6.04266244 displacements: - [ 0.0040113576539309, 0.0000000000000000, 0.0091601861210485 ] - [ -0.0040113576539309, 0.0000000000000000, -0.0091601861210485 ] displacement_ids: [ 2215, 2216 ] - atom: 41 pair_distance: 5.13039717 displacements: - [ 0.0040113576539309, 0.0000000000000000, 0.0091601861210485 ] - [ -0.0040113576539309, 0.0000000000000000, -0.0091601861210485 ] displacement_ids: [ 2217, 2218 ] - atom: 42 pair_distance: 3.28942776 displacements: - [ 0.0040113576539309, 0.0000000000000000, 0.0091601861210485 ] - [ -0.0040113576539309, 0.0000000000000000, -0.0091601861210485 ] displacement_ids: [ 2219, 2220 ]displacement_pair_info: number_of_singles: 12 number_of_pairs: 2208 duplicated_supercell_ids: # 0 means perfect supercell - [ 805, 49 ] - [ 1057, 50 ] - [ 1309, 53 ] - [ 1453, 54 ] - [ 806, 301 ] - [ 1058, 302 ] - [ 1310, 305 ] - [ 1454, 306 ] - [ 809, 537 ] - [ 1061, 538 ] - [ 1311, 539 ] - [ 1455, 540 ] - [ 810, 681 ] - [ 1062, 682 ] - [ 1312, 683 ] - [ 1456, 684 ] - [ 1597, 229 ] - [ 1849, 230 ] - [ 2101, 233 ] - [ 2161, 234 ] - [ 1598, 481 ] - [ 1850, 482 ] - [ 2102, 485 ] - [ 2162, 486 ] - [ 1601, 637 ] - [ 1853, 638 ] - [ 2103, 639 ] - [ 2163, 640 ] - [ 1602, 781 ] - [ 1854, 782 ] - [ 2104, 783 ] - [ 2164, 784 ] - [ 1633, 1021 ] - [ 1885, 1022 ] - [ 2109, 1025 ] - [ 2169, 1026 ] - [ 1634, 1273 ] - [ 1886, 1274 ] - [ 2110, 1277 ] - [ 2170, 1278 ] - [ 1637, 1429 ] - [ 1889, 1430 ] - [ 2111, 1431 ] - [ 2171, 1432 ] - [ 1638, 1573 ] - [ 1890, 1574 ] - [ 2112, 1575 ] - [ 2172, 1576 ] - [ 266, 0 ] - [ 14, 0 ] - [ 662, 0 ] - [ 518, 0 ] - [ 265, 0 ] - [ 13, 0 ] - [ 661, 0 ] - [ 517, 0 ] - [ 270, 0 ] - [ 18, 0 ] - [ 664, 0 ] - [ 520, 0 ] - [ 269, 0 ] - [ 17, 0 ] - [ 663, 0 ] - [ 519, 0 ] - [ 1094, 0 ] - [ 842, 0 ] - [ 1474, 0 ] - [ 1330, 0 ] - [ 1093, 0 ] - [ 841, 0 ] - [ 1473, 0 ] - [ 1329, 0 ] - [ 1098, 0 ] - [ 846, 0 ] - [ 1476, 0 ] - [ 1332, 0 ] - [ 1097, 0 ] - [ 845, 0 ] - [ 1475, 0 ] - [ 1331, 0 ] - [ 2066, 0 ] - [ 1814, 0 ] - [ 2065, 0 ] - [ 1813, 0 ]