# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/5c4e2ee9-1fbe-4ebc-a209-66fc61699cc1/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 Ca2Sb2S5 / P2_1/c (14) / materials id 29284](https://mdr.nims.go.jp/datasets/62b55f98-17b8-46ea-b146-67fabd685552) ## Fulltext elements: [S, Ca, Sb]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, 121.8]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: [1.266548615229807e+02, 1.175352552867490e+01, -2.386580579966509e+00, -2.937434539691970e+04, 1.093681433036305e+03, 4.849373827403076e+03, -2.621482467730716e+07, -5.410155189768285e+06, -2.501634613176112e+06, 5.838977660707105e+04, -4.185117054662470e+04, 0.000000000000000e+00, 0.000000000000000e+00, -3.530620989907891e+03, 3.516197355535109e+07, -7.010730498174585e+07, 0.000000000000000e+00, 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