# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/deac279b-5fb0-4864-8f38-a61bf5e54876/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 KTcO4 / I4_1/a (88) / materials id 7621](https://mdr.nims.go.jp/datasets/fb99725f-8b0a-4bc9-afb7-a86cb09a4cee) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.842246800000000, 2.842246800000000, 6.339734945000000 ] # a - 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# 9 (K) - [ 1.425246830000000, -0.060344060000000, 0.000000000000000 ] - [ 0.060344060000000, 1.425246830000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.315188511666667 ] - # 10 (K) - [ 1.425246830000000, -0.060344060000000, 0.000000000000000 ] - [ 0.060344060000000, 1.425246830000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.315188511666667 ] - # 11 (Tc) - [ 2.903786409999999, 0.167607820000000, 0.000000000000000 ] - [ -0.167607820000000, 2.903786410000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.465219921666668 ] - # 12 (Tc) - [ 2.903786409999999, 0.167607820000000, 0.000000000000000 ] - [ -0.167607820000000, 2.903786410000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.465219921666668 ] dielectric_constant: - [ 2.727471890000000, -0.000001730000000, 0.000000000000000 ] - [ 0.000001730000000, 2.727471890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.878495980000000 ] unit_conversion_factor: 14.399652dataset: displacements: - 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