# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/6428e9ab-c62f-404a-875a-526573f9a496/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 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: - [ 2.809597889065060, 1.622122097566314, 4.022793646666663 ] # a - 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[ 0.754454011856097, 0.501581500826599, -0.021706180982005 ] - [ 0.501581500826587, 0.175277582810570, -0.012532069433039 ] - [ -0.838713637840409, -0.484231544580182, -0.183001028000000 ] - # 5 (B) - [ -0.114310631712203, -0.000000000000012, -0.000000000000000 ] - [ -0.000000000000000, 1.044042226378870, 0.025064138866078 ] - [ -0.000000000000000, 0.968463089160348, -0.183001028000000 ] - # 6 (B) - [ 0.754454011856107, -0.501581500826587, 0.021706180982005 ] - [ -0.501581500826587, 0.175277582810560, -0.012532069433039 ] - [ 0.838713637840409, -0.484231544580165, -0.183001028000000 ] - # 7 (B) - [ -0.052105761771797, 0.136186191336791, 0.051835704028202 ] - [ 0.136186191336788, -0.209360030228203, 0.029927357674316 ] - [ 0.328911920965609, 0.189897386109176, 0.027534572000000 ] - # 8 (B) - [ -0.287987164456409, -0.000000000000003, 0.000000000000001 ] - [ -0.000000000000000, 0.026521372456410, -0.059854715348632 ] - [ -0.000000000000000, -0.379794772218345, 0.027534572000000 ] - # 9 (B) - 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# 14 (C) - [ -1.700427719333333, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.700427719333333, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.626993858000000 ] - # 15 (C) - [ 1.396058030666666, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.396058030666666, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 6.186786452000000 ] dielectric_constant: - [ 7.875984230000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.875984230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.548450009999998 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 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: [ 17, 18, 19, 20, 21, 22 ] - atom: 2 pair_distance: 2.79148083 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: [ 23, 24, 25, 26, 27, 28 ] - atom: 3 pair_distance: 2.79148083 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 ] - 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