# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/3bf06467-cc0f-4f45-ad7c-9cf72fae70b7/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 BiIO / P4/nmm (129) / materials id 22987](https://mdr.nims.go.jp/datasets/8c77b4e7-cf6c-40b6-9eb3-097bff3b0587) ## Fulltext elements: [O, I, Bi]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, 126.9, 209.0]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: [2.117689768384333e+00, 2.509318788655455e+00, 4.981331063463100e-02, 1.238037837570621e+04, 9.425526003464654e+00, 4.861853803392839e+02, -1.822642638618486e+04, 3.322790131617743e+05, -6.646654820860567e+02, 0.000000000000000e+00, 3.868931067081187e+04, 0.000000000000000e+00, 0.000000000000000e+00, 2.186137071553308e+01, 2.397861240515067e+04, 2.651983250394368e+04, 0.000000000000000e+00, 0.000000000000000e+00, 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