# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/4a82c1b4-c934-4021-abd6-0a664034c485/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 Si(CuP2)4 / I4_1/a (88) / materials id 28995](https://mdr.nims.go.jp/datasets/7acc8eaa-db2b-4fd3-b741-f8c597682ff0) ## Fulltext elements: [Si, P, Cu]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, 63.55]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, 5.039226796974485e-01, -1.078832177622145e+01, 3.738473751298137e-01, 8.367657375027759e-01, 3.750965898464378e-01, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 5.496066366933103e+01, -1.740390604397431e+05, -9.153884622466388e+02, 2.658054613240899e+02, 0.000000000000000e+00, 6.269159343208332e+05, 1.937308583577829e+06, 1.423538845997001e+02, 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