# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/b749d51c-2a84-48a9-860d-ee3f5bb5b21a/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 Cd4P2Cl3 / Pa-3 (205) / materials id 29746](https://mdr.nims.go.jp/datasets/33f71b18-905c-4574-99a5-1120ec2bde7c) ## Fulltext elements: [P, Cl, Cd]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, 35.45, 112.4]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: [2.414712161755656e-01, 2.385690062409290e+02, 1.476983666782574e+00, 3.601587617860227e+02, 6.563387272244146e-01, 3.443409777750849e+02, 1.433885315568461e+02, 6.524011698484288e+05, -1.947090730911208e+01, 0.000000000000000e+00, 3.023808473085138e+06, 0.000000000000000e+00, 0.000000000000000e+00, 2.459659046708086e+02, 5.041060126656704e+02, 1.139626523993091e+06, 0.000000000000000e+00, 7.954472016736735e+05, 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