# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/083877ff-2589-4bc5-8bcf-9a2812a387ec/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 K2ZrF6 / C2/c (15) / materials id 5450](https://mdr.nims.go.jp/datasets/656fc511-f4ed-4fb6-9f7e-ed279ddadada) ## Fulltext elements: [F, K, Zr]cutoff: 8.0pair_type: gaussianfeature_type: gtinvmodel_type: 3max_p: 2max_l: 8gtinv_order: 3gtinv_maxl: [8, 8]gtinv_sym: [0, 0]gtinv_version: 1electrostatic: 0mass: [19.0, 39.1, 91.22]n_pair_params: 11pair_params:- [1.0, 0.0]- [1.0, 0.7777777777777778]- [1.0, 1.5555555555555556]- [1.0, 2.3333333333333335]- [1.0, 3.111111111111111]- [1.0, 3.888888888888889]- [1.0, 4.666666666666667]- [1.0, 5.444444444444445]- [1.0, 6.222222222222222]- [1.0, 7.0]- [0.0, 0.0]n_type_pairs: 6type_pairs:- atom_type_pair: [0, 0] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [2, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1, 2]n_coeffs: 38511coeffs: [4.767378516614264e+00, 4.116547156681389e+00, 3.651854626253273e-01, -2.842832307918508e+02, 1.514258407013204e+03, 1.838311959657100e+03, -1.638447027731040e+03, -4.346904014879538e+03, 1.557268782701031e+03, -9.873397639419507e+03, -2.953157000772147e+03, 2.263295713169150e+06, 0.000000000000000e+00, 3.896144323652699e+01, 8.365160526331903e+05, 7.609682038714382e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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