# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/e9cb864e-a175-46f6-a880-5d0f06713061/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 SiP2O7 / P6_3/m (176) / materials id 554758](https://mdr.nims.go.jp/datasets/e8a63a74-c2b6-4bad-a22a-a42e9fb10871) ## Fulltext elements: [Si, P, O]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: [28.09, 30.97, 16.0]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: [0.000000000000000e+00, 7.031117870401847e+00, -6.134266207406298e-02, -5.940307373986688e+01, -1.688040271647520e-01, 1.564759271459765e+01, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 3.305743423182289e+05, 2.566276724027577e+03, -1.573819653993752e+06, 8.439753205590506e+02, 3.202367560439420e+00, -3.688665975626415e+00, 1.364367888353873e+02, 2.228723195819110e+06, -2.202430755457516e+03, 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