# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/260e1390-6966-4ae2-a736-30a2365f91f2/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 Ca2Hf7O16 / R-3 (148) / materials id 27221](https://mdr.nims.go.jp/datasets/5eb35ff3-0d64-49b0-93d9-4852aeece8f7) ## Fulltext elements: [O, Ca, Hf]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: [16.0, 40.08, 178.5]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: [1.305861717351944e+01, 3.638022329460842e-01, 4.773539812741376e-01, 1.531458475121826e+02, 8.777874793278462e+02, 5.049380995220798e+01, -1.526926537393737e+03, -7.650291703334028e+02, 1.604509580346574e+03, 4.882854042422537e+02, -6.174246836048731e+02, 1.458013342585326e+06, 5.468484646705460e+05, 7.920125170477881e+01, -3.746589500989883e+04, -3.704353057958310e+03, 0.000000000000000e+00, 0.000000000000000e+00, 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