# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/94470f92-523a-4f1a-94c7-75ecd194af48/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 Ca7(H6Cl)2 / P-6 (174) / materials id 984055](https://mdr.nims.go.jp/datasets/f963f28c-8b15-4c71-921e-edf2e165b0a7) ## Fulltext elements: [Ca, H, Cl]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: [40.08, 1.008, 35.45]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: [1.439634866104210e+02, 3.799025824796654e-01, 7.561590976187091e-01, 6.875611545585251e-01, 2.171005299995395e+00, -1.242533137027531e+02, 0.000000000000000e+00, -3.590120731591728e+03, 0.000000000000000e+00, 2.894086123505617e+01, -2.033306286230383e+02, -2.899909650408747e+01, -1.212729279401027e+03, 7.610765305407396e+02, 3.358994446365909e+03, 0.000000000000000e+00, -2.294945895720493e+02, 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