# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/0eb2d84b-886c-491a-b315-1d5d70d20f63/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 Dy(ClO4)3 / P6_3/m (176) / materials id 768147](https://mdr.nims.go.jp/datasets/c3230202-1a90-4817-99bd-aa28acfd1c01) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"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: - [ 9.239188071699417, 0.000000000000000, 0.000000000000000 ] # a - 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[ 1.097092348103801, -0.117412468994788, -2.190406847500000 ] - # 28 (O) - [ -2.508774237472947, 0.143140599941497, 0.000000000000000 ] - [ -0.265105198808504, -0.737357771277053, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.756539407500001 ] - # 29 (O) - [ -0.785287420290135, 0.237968269246095, -0.356000429342868 ] - [ 0.246671590496099, -1.473724348459864, 0.934103052279079 ] - [ -0.446863993181361, 1.008816078252799, -2.190406847500000 ] - # 30 (O) - [ -0.785287420290135, 0.237968269246095, 0.356000429342868 ] - [ 0.246671590496099, -1.473724348459864, -0.934103052279079 ] - [ 0.446863993181361, -1.008816078252799, -2.190406847500000 ] - # 31 (O) - [ -1.127399667335425, -0.532431781112096, 0.000000000000000 ] - [ -0.940677579862107, -2.118732341414575, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.756539407500001 ] - # 32 (O) - [ -1.042266882396519, 0.296912040081949, 0.000000000000000 ] - [ 0.236643811331953, -0.827363466353481, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.638207487500001 ] dielectric_constant: - [ 2.672517570000000, 0.000000440000000, 0.000000000000000 ] - [ -0.000000440000000, 2.672517570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.867474540000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0072140041497278, -0.0290869779272427, -0.0013805285899996 ] - [ 0.0031864526585398, 0.0000355366049643, 0.0298302741624108 ] - [ -0.0291961396839971, 0.0067534416121264, -0.0014058641271926 ] - [ -0.0117809367125867, -0.0255222338809869, -0.0104797475111872 ] - [ -0.0081465551435230, -0.0249186634660452, 0.0145840272339131 ] - [ 0.0086157957792772, -0.0285553631547777, 0.0032185863649364 ] - [ -0.0093220105943114, 0.0252215366303365, -0.0133031653558144 ] - [ -0.0199599142633805, 0.0193793083241356, -0.0112269422140042 ] - [ -0.0155627603943090, 0.0159044348536887, 0.0201208707787237 ] - [ -0.0241935047757249, -0.0020317101744349, 0.0176223290297870 ] - 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