# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/e4a519ac-6ac8-4956-b343-66ca082ed88f/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 Ca3(BO3)2 / R-3c (167) / materials id 3575](https://mdr.nims.go.jp/datasets/87aaa4b2-52c5-4011-bde1-4d265b0bccea) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"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: - 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[ 0.130803471199067, 0.002925220097191, -1.341118771818182 ] - # 7 (O) - [ -1.945666458011198, 0.341087938442640, -0.075544290432516 ] - [ 0.323560858442643, -2.343023067140318, 0.115481667175919 ] - [ -0.067935050515362, 0.111816518912982, -1.341118771818182 ] - # 8 (O) - [ -1.955882543509323, 0.329459118155047, 0.062237912229466 ] - [ 0.346986198155050, -2.332806981642192, -0.123164108213389 ] - [ 0.062868420683704, -0.114741739010174, -1.341118771818182 ] - # 9 (O) - [ -2.531485286206748, -0.014661799712402, -0.137782202661984 ] - [ 0.002865280287593, -1.757204238944768, 0.007682441037470 ] - [ -0.130803471199067, 0.002925220097193, -1.341118771818182 ] - # 10 (O) - [ -1.945666458011202, -0.341087938442645, 0.075544290432518 ] - [ -0.323560858442643, -2.343023067140315, 0.115481667175919 ] - [ 0.067935050515362, 0.111816518912981, -1.341118771818182 ] - # 11 (O) - [ -2.531485286206748, 0.014661799712412, 0.137782202661984 ] - [ -0.002865280287593, -1.757204238944768, 0.007682441037470 ] - [ 0.130803471199067, 0.002925220097191, -1.341118771818182 ] - # 12 (O) - [ -1.955882543509328, -0.329459118155052, -0.062237912229468 ] - [ -0.346986198155051, -2.332806981642188, -0.123164108213389 ] - [ -0.062868420683704, -0.114741739010173, -1.341118771818182 ] - # 13 (O) - [ -1.945666458011198, 0.341087938442640, -0.075544290432516 ] - [ 0.323560858442643, -2.343023067140318, 0.115481667175919 ] - [ -0.067935050515362, 0.111816518912982, -1.341118771818182 ] - # 14 (O) - [ -2.531485286206748, -0.014661799712402, -0.137782202661984 ] - [ 0.002865280287593, -1.757204238944768, 0.007682441037470 ] - [ -0.130803471199067, 0.002925220097193, -1.341118771818182 ] - # 15 (O) - [ -1.945666458011202, -0.341087938442645, 0.075544290432518 ] - [ -0.323560858442643, -2.343023067140315, 0.115481667175919 ] - [ 0.067935050515362, 0.111816518912981, -1.341118771818182 ] - # 16 (O) - [ -1.955882543509323, 0.329459118155047, 0.062237912229466 ] - [ 0.346986198155050, -2.332806981642192, -0.123164108213389 ] - [ 0.062868420683704, -0.114741739010174, -1.341118771818182 ] - # 17 (Ca) - [ 2.565936521309097, 0.033853006157983, -0.080584987977130 ] - [ 0.033853006157983, 2.526846436872718, -0.046525764501238 ] - [ -0.033326440774978, -0.019241029552566, 2.193724318181819 ] - # 18 (Ca) - [ 2.565936521309097, -0.033853006157983, 0.080584987977129 ] - [ -0.033853006157983, 2.526846436872719, -0.046525764501238 ] - [ 0.033326440774978, -0.019241029552566, 2.193724318181819 ] - # 19 (Ca) - [ 2.507301394654530, 0.000000000000000, 0.000000000000001 ] - [ 0.000000000000000, 2.585481563527288, 0.093051529002477 ] - [ -0.000000000000000, 0.038482059105132, 2.193724318181819 ] - # 20 (Ca) - [ 2.565936521309097, 0.033853006157983, -0.080584987977130 ] - [ 0.033853006157983, 2.526846436872718, -0.046525764501238 ] - [ -0.033326440774978, -0.019241029552566, 2.193724318181819 ] - # 21 (Ca) - [ 2.565936521309097, -0.033853006157983, 0.080584987977129 ] - [ -0.033853006157983, 2.526846436872719, -0.046525764501238 ] - [ 0.033326440774978, -0.019241029552566, 2.193724318181819 ] - # 22 (Ca) - [ 2.507301394654530, 0.000000000000000, 0.000000000000001 ] - [ 0.000000000000000, 2.585481563527288, 0.093051529002477 ] - [ -0.000000000000000, 0.038482059105132, 2.193724318181819 ] dielectric_constant: - [ 3.415079060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.415079060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.952144910000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0035365689289880, 0.0178431186028712, -0.0238561480280113 ] - [ 0.0216155672238396, -0.0150916711659711, 0.0143181254013879 ] - [ -0.0296790158508955, -0.0031371080619503, -0.0030519782322194 ] - [ 0.0193172873471824, -0.0221866164831949, 0.0058818754299977 ] - [ -0.0080374473061757, 0.0052815965629062, -0.0284166179998104 ] - [ -0.0010517879260201, 0.0212622153692416, 0.0211379265717020 ] - [ -0.0160962812618619, 0.0244688023458005, 0.0064951860097447 ] - [ -0.0091448226265981, 0.0216593631311860, -0.0186344897402500 ] - 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