# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/b7ac2a2b-d43d-4795-b366-4506fb1d9863/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 B4C / R-3m (166) / materials id 696746](https://mdr.nims.go.jp/datasets/b6b9047e-14e4-4f18-b0a2-c975368dd879) ## Fulltext phonopy: version: "2.24.2" 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: - [ 2.809597889065060, 1.622122097566314, 4.022793646666663 ] # a - 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[ 0.1932712500000000, -0.2798911000000000, 0.5854619500000000 ] - [ 0.1074634400000000, -0.2555870500000000, 1.6953089299999999 ] - # 100 - [ 0.1993926900000000, -0.1563422600000000, 0.3167684500000000 ] - [ -0.3843576900000000, -0.2695963600000000, 0.0199281700000000 ] - [ -0.7897880700000000, 0.5671980200000000, -0.4943544400000000 ] - [ 0.2362068600000000, -0.3770151600000000, -0.1558264100000000 ] - [ -0.6076042100000000, 0.0028300000000000, -0.2702216900000000 ] - [ -0.5075648800000000, -0.4154254800000000, -0.4484034500000000 ] - [ 0.7922270200000000, 0.6243735300000001, 0.6043407300000000 ] - [ 0.3784877800000000, -0.1020725700000000, 0.5258964300000000 ] - [ -0.4270851100000000, -0.2448804300000000, -0.4308683100000000 ] - [ 0.1383770200000000, 0.6996562700000001, 0.4950617500000000 ] - [ -0.0639838500000000, 0.1615766800000000, -0.6303202500000000 ] - [ 0.7039363100000000, -0.5449963700000000, -0.6415771700000000 ] - [ -0.3361200900000000, 0.3998956500000000, -0.3073832300000000 ] - 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# 101 - [ -0.6158660400000000, -0.0281230500000000, 0.5104628900000000 ] - [ 0.3818102500000000, 0.4115736100000000, 0.0255732900000000 ] - [ 0.7302417200000000, -0.5284338600000000, 0.6350559300000000 ] - [ 0.0137333000000000, -0.4824359100000000, 0.5353518600000000 ] - [ 0.3405609100000000, -0.4381553300000000, -0.0794115500000000 ] - [ 1.0119629699999999, 0.1126233200000000, 0.0393445000000000 ] - [ -0.2814708500000000, 0.0725911100000000, -0.6334790000000000 ] - [ 0.3231879900000000, 0.2092776100000000, 0.3844440500000000 ] - [ -0.1767045200000000, -0.4311104500000000, -0.4420249100000000 ] - [ 0.6348080899999999, 0.2161916300000000, 0.8420196500000000 ] - [ 0.3386975000000000, 0.0044212800000000, -0.9145925000000000 ] - [ -0.3449083000000000, 0.1608151600000000, -0.5618573000000000 ] - [ -0.6000298500000000, 0.0719347800000000, -0.3999207200000000 ] - [ 0.3334721700000000, 0.8700875700000000, 0.2104671900000000 ] - [ 0.4928412900000000, -0.9568738800000001, 0.1943221200000000 ] - 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