# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/b3d92a09-d761-40d5-9de3-7cd0a30bb1d7/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 Ca(ZnP)2 / P-3m1 (164) / materials id 9569](https://mdr.nims.go.jp/datasets/0a0b14fd-3953-466a-9e3a-3ccce593bdf5) ## Fulltext elements: [P, Ca, Zn]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: [30.97, 40.08, 65.39]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: [7.110065438931050e+02, 4.830299955292317e-01, 3.279404111239680e-01, -2.577418282426184e+03, 2.153148423377226e+00, 1.234468160624215e+00, 0.000000000000000e+00, 0.000000000000000e+00, -4.852075016134589e+05, 2.615699078157713e+03, -2.115349034258527e+03, 0.000000000000000e+00, -4.822237221554326e+04, 7.091236746753110e+01, -1.050880298067054e+04, 3.563883722432428e-01, 0.000000000000000e+00, 0.000000000000000e+00, 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