# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/8c0475bd-c078-4b69-aa10-d02b4d7f38ac/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 KDy(CO3)2 / C2/c (15) / materials id 9807](https://mdr.nims.go.jp/datasets/b03a2966-a041-418c-a519-2490e220362d) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.174048975014127, -4.777577560000000, 0.000000000000000 ] # a - 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symbol: Dy # 80 coordinates: [ 0.000000000000000, 0.408256119999998, 0.875000000000000 ] mass: 162.500000 reduced_to: 75nac: born_effective_charge: - # 1 (C) - [ 1.961957240000000, -1.376930860000000, 0.951827740000000 ] - [ -1.275904090000000, 2.891725660000000, 0.448554100000000 ] - [ 1.202480180000000, 0.393668750000000, 2.076041628000000 ] - # 2 (C) - [ 1.961957240000000, 1.376930860000000, 0.951827740000000 ] - [ 1.275904090000000, 2.891725660000000, -0.448554100000000 ] - [ 1.202480180000000, -0.393668750000000, 2.076041628000000 ] - # 3 (C) - [ 1.961957240000000, -1.376930860000000, 0.951827740000000 ] - [ -1.275904090000000, 2.891725660000000, 0.448554100000000 ] - [ 1.202480180000000, 0.393668750000000, 2.076041628000000 ] - # 4 (C) - [ 1.961957240000000, 1.376930860000000, 0.951827740000000 ] - [ 1.275904090000000, 2.891725660000000, -0.448554100000000 ] - [ 1.202480180000000, -0.393668750000000, 2.076041628000000 ] - # 5 (O) - [ -1.858821780000000, -1.457048880000000, -0.171834820000000 ] - 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[ 0.378039840000000, -1.839756240000000, -0.495741190000000 ] - [ -0.221322300000000, -0.519239340000000, -1.389027482000000 ] - # 11 (O) - [ -1.207240770000000, -0.422121570000000, -0.159825880000000 ] - [ -0.378039840000000, -1.839756240000000, 0.495741190000000 ] - [ -0.221322300000000, 0.519239340000000, -1.389027482000000 ] - # 12 (O) - [ -1.207240770000000, 0.422121570000000, -0.159825880000000 ] - [ 0.378039840000000, -1.839756240000000, -0.495741190000000 ] - [ -0.221322300000000, -0.519239340000000, -1.389027482000000 ] - # 13 (O) - [ -1.537623740000000, -0.400139170000000, -0.702816250000000 ] - [ -0.388157110000000, -1.269265580000000, -0.077210330000000 ] - [ -0.631721240000000, -0.046538520000000, -2.329843962000000 ] - # 14 (O) - [ -1.537623740000000, 0.400139170000000, -0.702816250000000 ] - [ 0.388157110000000, -1.269265580000000, 0.077210330000000 ] - [ -0.631721240000000, 0.046538520000000, -2.329843962000000 ] - # 15 (O) - [ -1.537623740000000, -0.400139170000000, -0.702816250000000 ] - [ -0.388157110000000, -1.269265580000000, -0.077210330000000 ] - [ -0.631721240000000, -0.046538520000000, -2.329843962000000 ] - # 16 (O) - [ -1.537623740000000, 0.400139170000000, -0.702816250000000 ] - [ 0.388157110000000, -1.269265580000000, 0.077210330000000 ] - [ -0.631721240000000, 0.046538520000000, -2.329843962000000 ] - # 17 (K) - [ 1.239460230000000, 0.000000000000000, 0.029712360000000 ] - [ 0.000000000000000, 1.179748650000000, 0.000000000000000 ] - [ 0.089048040000000, 0.000000000000000, 1.190444028000000 ] - # 18 (K) - [ 1.239460230000000, 0.000000000000000, 0.029712360000000 ] - [ 0.000000000000000, 1.179748650000000, 0.000000000000000 ] - [ 0.089048040000000, 0.000000000000000, 1.190444028000000 ] - # 19 (Dy) - [ 4.043997869999999, 0.000000000000000, 0.135586060000000 ] - [ 0.000000000000000, 4.400724710000000, 0.000000000000000 ] - [ -0.221696880000000, 0.000000000000000, 3.786843847999999 ] - # 20 (Dy) - [ 4.043997869999999, 0.000000000000000, 0.135586060000000 ] - [ 0.000000000000000, 4.400724710000000, 0.000000000000000 ] - [ -0.221696880000000, 0.000000000000000, 3.786843847999999 ] dielectric_constant: - [ 2.789903110000000, 0.000000000000000, 0.202056040000000 ] - [ 0.000000000000000, 3.028391900000000, 0.000000000000000 ] - [ 0.202055790000000, 0.000000000000000, 2.730945610000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0206248376534535, -0.0214786331913748, -0.0036447754387696 ] - [ -0.0019911779044535, -0.0200878518004158, -0.0221926433891357 ] - [ 0.0197480593898118, 0.0223710701985079, -0.0030902052536846 ] - [ -0.0281448427061727, 0.0033168147224807, 0.0098420815451575 ] - [ -0.0081624310907986, -0.0046420630623919, 0.0284925598922375 ] - [ -0.0155890220593730, -0.0183191365856361, -0.0179273987513300 ] - [ -0.0255827094416938, 0.0153763558728364, 0.0030154034048135 ] - [ -0.0173268117951236, -0.0042952240619490, 0.0241108407832249 ] - [ 0.0234947418954700, -0.0138132291655059, 0.0125376155343217 ] - [ -0.0127897078578699, -0.0095790438345748, -0.0253902597884629 ] - 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