# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/81822b22-5fd3-4765-aeda-444d34196284/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 RbReO4 / I4_1/a (88) / materials id 4035](https://mdr.nims.go.jp/datasets/21fae42f-ad35-43bc-99f3-cdd19e838dd3) ## 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: - 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[ -0.695281020000000, -0.399192290000000, -1.175745801666667 ] - # 4 (O) - [ -0.844668138333333, 0.480913798333333, -0.437115860000000 ] - [ 0.512227821666667, -1.325821658333333, 0.626542030000000 ] - [ -0.399192290000000, 0.695281020000000, -1.175745801666667 ] - # 5 (O) - [ -0.844668138333333, 0.480913798333333, -0.437115860000000 ] - [ 0.512227821666667, -1.325821658333333, 0.626542030000000 ] - [ -0.399192290000000, 0.695281020000000, -1.175745801666667 ] - # 6 (O) - [ -1.325821658333333, -0.512227821666667, -0.626542030000000 ] - [ -0.480913798333333, -0.844668138333333, -0.437115860000000 ] - [ -0.695281020000000, -0.399192290000000, -1.175745801666667 ] - # 7 (O) - [ -1.325821658333333, -0.512227821666667, 0.626542030000000 ] - [ -0.480913798333333, -0.844668138333333, 0.437115860000000 ] - [ 0.695281020000000, 0.399192290000000, -1.175745801666667 ] - # 8 (O) - [ -0.844668138333333, 0.480913798333333, 0.437115860000000 ] - [ 0.512227821666667, -1.325821658333333, -0.626542030000000 ] - [ 0.399192290000000, -0.695281020000000, -1.175745801666667 ] - # 9 (Rb) - [ 1.431932431666666, -0.057668161666667, -0.000000000000000 ] - [ 0.057668161666667, 1.431932431666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.344290158333333 ] - # 10 (Rb) - [ 1.431932431666666, -0.057668161666667, -0.000000000000000 ] - [ 0.057668161666667, 1.431932431666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.344290158333333 ] - # 11 (Re) - [ 2.909047161666666, 0.120296208333333, -0.000000000000000 ] - [ -0.120296208333333, 2.909047161666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.358693048333333 ] - # 12 (Re) - [ 2.909047161666666, 0.120296208333333, -0.000000000000000 ] - [ -0.120296208333333, 2.909047161666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.358693048333333 ] dielectric_constant: - [ 2.654144810000000, 0.000000340000000, 0.000000000000000 ] - [ -0.000000340000000, 2.654144810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.755525670000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0080116910260172, -0.0062188389757698, 0.0282336474564850 ] - [ -0.0161406718002246, 0.0252794392267141, 0.0006547260650870 ] - [ 0.0204931288492653, 0.0014970816049297, -0.0218584175235901 ] - [ 0.0093295127621847, -0.0194323103004160, -0.0208649348910697 ] - [ -0.0096462062317300, 0.0281292825296442, 0.0039615867657273 ] - [ -0.0087139028264033, 0.0228137121953870, -0.0174241910399896 ] - [ -0.0072044231999542, -0.0165095318621435, 0.0239902406000613 ] - [ 0.0288965714044284, -0.0010478600100898, -0.0079931314556952 ] - [ -0.0262263778770951, -0.0036121065555796, -0.0141113355030257 ] - [ -0.0192935115525114, -0.0225321030652324, -0.0044793686419912 ] - [ 0.0119946304660832, -0.0068687737039492, 0.0266260922364895 ] - [ -0.0100314409141260, -0.0281835652758749, 0.0022487422099698 ] - [ -0.0079897720304968, -0.0063913152340007, -0.0282013232398822 ] - [ 0.0196390477643944, -0.0183632041300364, -0.0133079125705892 ] - 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