# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/0b9a3ac5-70b1-4811-9d5d-b0d6b7a92101/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 CaPSe3 / P2_1/c (14) / materials id 11007](https://mdr.nims.go.jp/datasets/5026c7cf-ee42-404e-9d18-fd33ff1cc886) ## Fulltext elements: [P, Ca, Se]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: [30.97, 40.08, 78.96]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: [1.355076527130511e-01, -4.876395799942961e+02, 2.465796900735879e-01, 0.000000000000000e+00, 7.896257391588499e+00, 3.582092077104731e+01, 9.203446007776299e+01, -1.775669110573867e+05, 1.302702329063230e+02, 0.000000000000000e+00, -1.099477778300004e+05, 0.000000000000000e+00, 0.000000000000000e+00, 1.242811589075136e+02, -1.534756216008046e+04, 2.299278031124918e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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