# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/b0f7e628-c816-4394-9d55-0ea92c3dc1c7/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 BiClO / P4/nmm (129) / materials id 22939](https://mdr.nims.go.jp/datasets/87f2556a-49da-4399-8ee9-3427a3629f6c) ## Fulltext elements: [O, Cl, 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, 35.45, 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: [1.776717275899648e+00, 6.424069178973362e+00, 3.652956428350664e-02, 5.402451685247865e+01, 1.250652687207616e-01, 4.036323577750941e+02, -1.838329600923053e+04, 1.297926164469120e+04, -2.573988852576754e+01, 1.719460416700519e+05, 1.905158519955912e+03, 0.000000000000000e+00, -9.329254683991776e+03, 1.990696515461148e+01, 7.068148128898827e+02, 3.915877277466344e+04, 0.000000000000000e+00, 2.079423660611857e+06, 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