# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/3fbd5258-8879-49b4-8d24-8215d6da9cd9/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 Ca3(BO3)2 / R-3c (167) / materials id 3575](https://mdr.nims.go.jp/datasets/87aaa4b2-52c5-4011-bde1-4d265b0bccea) ## Fulltext elements: [B, O, Ca]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: [10.81, 16.0, 40.08]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: [2.790086818375326e-01, -1.184297604604546e-02, 3.390120144213865e+00, 9.747075485961453e-01, 3.752236568116307e-01, 1.345211880719197e+01, -2.027698518115812e+03, 1.231691501163451e+01, -1.737524079802222e+04, 4.259332629010238e-01, 1.269589138052952e+01, 2.097070989902193e+01, -4.183691340173632e+01, -8.901685834694323e+03, 6.453527499146354e+02, -3.639000292271187e+05, -2.825810582440619e+01, 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