# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/afe5a59b-4951-4c57-93e7-433ad2a5e439/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 MoCl2 / Cmce (64) / materials id 620029](https://mdr.nims.go.jp/datasets/d816e96a-5ee1-462c-a303-00f21eed5f2d) ## Fulltext elements: [Mo, 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: [95.94, 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: 3type_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: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1]n_coeffs: 8283coeffs: [4.484265733874560e+00, -2.856861714017906e-01, 6.047616219967813e+02, 8.766986692896946e+02, -1.952073716727484e+03, -2.201439591831254e+03, 2.267374183061189e+05, 0.000000000000000e+00, 3.459109978388538e+02, 2.455066634722587e+04, 8.734788913762706e+03, 6.638474738042905e+05, 0.000000000000000e+00, -3.974153725006998e+04, -1.872145296113970e+04, 5.565569673727265e+03, -5.779752212695446e+06, 0.000000000000000e+00, 5.180770465103802e+04, 3.841180906999693e+03, -5.566726560645075e+01, 3.981741854637173e+06, 0.000000000000000e+00, -8.664867686754393e+03, -1.164370134558442e+03, -5.208956465879754e+02, 3.117980596775651e+06, 0.000000000000000e+00, 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