# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/16a94cba-8da2-4210-8417-462407bc305f/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 Tb2CaO4 / Fd-3m (227) / materials id 755044](https://mdr.nims.go.jp/datasets/6c0c9aa1-0d54-4773-8d61-b4d79dd28270) ## Fulltext elements: [Tb, Ca, O]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: [158.9, 40.08, 16.0]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: [4.652065749548724e+01, 1.037821206948250e+03, 4.974503089200988e-02, -1.012855718278290e+03, 5.305397107364299e-02, 1.647619665002620e+00, 0.000000000000000e+00, 0.000000000000000e+00, 9.794296954145271e+02, 0.000000000000000e+00, -1.402343577096194e+05, 0.000000000000000e+00, 1.722706985749796e+05, 1.158483527435373e+01, -3.229600744651054e+01, 2.509529046322014e+02, 0.000000000000000e+00, 0.000000000000000e+00, 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