# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/3d0a3422-9788-437c-bdab-44b9e3daa5ff/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 Ca(ScS2)2 / Pnma (62) / materials id 17597](https://mdr.nims.go.jp/datasets/334b0049-9210-45bb-be88-9a5643d70fd7) ## Fulltext elements: [S, Ca, Sc]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: [32.07, 40.08, 44.96]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: [2.382599815787688e+00, 3.655065571750511e+00, 9.716088956306258e-02, -9.150382012554592e+03, -4.847127984460629e+02, 1.252633562118698e+03, 0.000000000000000e+00, 1.312984398990782e+06, -7.759957973251103e+05, -5.866766304306481e+04, -2.638394375634530e+04, 0.000000000000000e+00, 0.000000000000000e+00, -3.836028412538374e+03, -3.142430433428905e+06, 1.494265172345688e+06, 0.000000000000000e+00, 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