# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/f093a8bd-a0e4-47a9-9938-77465536aa4d/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 Ge3N4 / P31c (159) / materials id 672289](https://mdr.nims.go.jp/datasets/5b1e2425-4293-49f6-b06f-01d2d109f8ec) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P31c" number: 159 Hall_symbol: "P 3 -2c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.221404858459842, 0.000000000000000, 0.000000000000000 ] # a - 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# 26 (N) - [ -2.901339329999999, 0.081885950000000, 0.000000000000000 ] - [ -0.081885950000000, -2.901339330000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.420659201428572 ] - # 27 (N) - [ -2.677594603393921, -0.622075193214762, -0.418327490899869 ] - [ -0.633974303214763, -2.125240809939412, 0.455848507149458 ] - [ -0.445586272014490, 0.336926686743885, -2.771397921428572 ] - # 28 (N) - [ -2.901339329999999, -0.081885950000000, 0.000000000000000 ] - [ 0.081885950000000, -2.901339330000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.420659201428572 ] dielectric_constant: - [ 5.151149930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.151149930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.210924860000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0160992777514853, 0.0155790530219016, 0.0199526029084255 ] - [ -0.0113119514065809, -0.0212215744854024, -0.0179355661113796 ] - 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[ 0.5509003900000000, 0.3045057600000000, -0.0619068100000000 ] - [ 0.2729891500000000, 0.6493032300000000, -0.1154871100000000 ] - # 5 - [ 0.2784219400000000, 0.6103695300000000, -0.3865957200000000 ] - [ -0.4478457400000000, -0.1873549900000000, -0.4471375700000000 ] - [ 0.4668272500000000, 0.5486607500000000, -0.0202624800000000 ] - [ -0.1751600300000000, 1.2625611999999999, 0.2826479400000000 ] - [ -0.5024594800000000, 0.4082594700000000, -0.1378573800000000 ] - [ 0.2609214300000000, 0.3554470700000000, -0.2749873300000000 ] - [ -0.4109434500000000, 0.6448010099999999, -0.5025830200000000 ] - [ -0.2268001800000000, 0.8211993800000000, -0.5605489700000000 ] - [ -0.8549206100000000, -0.0820439900000000, -0.2548493400000000 ] - [ -0.1955358700000000, -0.6312234100000000, 0.5073123400000000 ] - [ 0.5122362199999999, -0.1723788200000000, -0.0282476000000000 ] - [ 0.8382028400000000, -0.0977120800000000, 0.9407898900000000 ] - [ 0.0179236200000000, 0.1076034800000000, 0.7112379799999999 ] - 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[ 0.0756611000000000, 0.2051281700000000, -0.2170459500000000 ] - [ -0.1034051000000000, 1.0637824200000001, 0.0204977900000000 ] - # 74 - [ -0.5200020300000000, 0.3730257500000000, 0.6645420600000000 ] - [ 0.3105351700000000, -0.7036173099999999, -0.4448319500000000 ] - [ 0.2518710500000000, 0.8913971100000000, 0.5126906900000000 ] - [ 0.1708364000000000, -0.4201263800000000, -0.2752073700000000 ] - [ 0.9691360900000000, -0.8709531000000000, -0.5676439800000000 ] - [ 0.1377011600000000, -1.0669448600000000, 0.1201941700000000 ] - [ 0.4950409400000000, 0.1153180600000000, 0.0838477100000000 ] - [ 0.1842924800000000, -0.6441687400000000, 1.1090325599999999 ] - [ -0.2143543000000000, -0.4160811700000000, 0.7013892599999999 ] - [ 0.9393990699999999, -0.3026322500000000, -0.4119197400000000 ] - [ 0.7710861299999999, -0.1085897300000000, 0.9312373899999999 ] - [ -0.4340638000000000, -0.4888139700000000, -1.1524862200000001 ] - [ -0.1092227800000000, 0.6950453900000000, -0.3338786300000000 ] - 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