# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/7888474f-9107-4f11-a1cb-f1cdc87753ef/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 NaPrTe2 / Fd-3m (227) / materials id 11151](https://mdr.nims.go.jp/datasets/32af04d2-46e9-4e5e-ae95-85911e1a2a7d) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ -0.351634480000001, -0.351634480000001, -2.668815527499999 ] - # 12 (Te) - [ -2.668815527499999, -0.351634480000001, 0.351634480000001 ] - [ -0.351634480000001, -2.668815527499999, -0.351634480000001 ] - [ 0.351634480000001, -0.351634480000001, -2.668815527499999 ] - # 13 (Pr) - [ 3.966453792499991, -1.055073810000003, -1.055073810000003 ] - [ -1.055073810000003, 3.966453792499991, 1.055073810000003 ] - [ -1.055073810000003, 1.055073810000003, 3.966453792499991 ] - # 14 (Pr) - [ 3.966453792499991, 1.055073810000003, -1.055073810000003 ] - [ 1.055073810000003, 3.966453792499991, -1.055073810000003 ] - [ -1.055073810000003, -1.055073810000003, 3.966453792499991 ] - # 15 (Pr) - [ 3.966453792499991, -1.055073810000003, 1.055073810000003 ] - [ -1.055073810000003, 3.966453792499991, -1.055073810000003 ] - [ 1.055073810000003, -1.055073810000003, 3.966453792499991 ] - # 16 (Pr) - [ 3.966453792499991, 1.055073810000003, 1.055073810000003 ] - [ 1.055073810000003, 3.966453792499991, 1.055073810000003 ] - [ 1.055073810000003, 1.055073810000003, 3.966453792499991 ] dielectric_constant: - [ 8.272527749999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.272527749999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.272527749999997 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0069802143436918, -0.0057059994359594, 0.0043264509881600 ] - [ -0.0061882224664090, -0.0018636016090607, 0.0076310478801366 ] - [ -0.0033214943666863, -0.0072884299144910, 0.0059871917084409 ] - [ 0.0074284005398374, -0.0027514317467354, 0.0061031540012357 ] - [ 0.0086102211874823, 0.0043230348184899, 0.0026787051089573 ] - [ -0.0095856024157549, 0.0028479764659458, -0.0000725008723624 ] - [ -0.0084552660200830, 0.0008076093564984, -0.0052779014444119 ] - [ 0.0070867193529506, -0.0049606687729751, 0.0050169885526424 ] - [ 0.0006005546438615, 0.0093397161254999, -0.0035226462801158 ] - [ -0.0001433381237650, 0.0002602556292311, 0.0099955850849127 ] - [ 0.0078904536817593, -0.0018653797297182, -0.0058532981437790 ] - 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