# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/500282c6-a5ea-4d09-abf2-570a11ea4719/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 Ca2ZnN2 / I4/mmm (139) / materials id 8818](https://mdr.nims.go.jp/datasets/81b10eb6-f6f5-4074-a0db-fda1c0127599) ## Fulltext elements: [N, 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: [14.01, 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: [1.431594661986723e+02, 7.951699813208531e-02, 6.227952899393858e-02, 2.653261140762297e+01, 3.044634048296944e+00, -4.121690834983051e+01, 0.000000000000000e+00, 3.954580792847779e+04, 1.086768491267808e+05, 8.212272167877991e+01, -2.826894983228869e+01, 3.161723765326719e+03, 1.027651212463638e+04, 5.172601487907706e+00, -3.248112585062198e+02, -2.862277799279519e+03, 6.183262558097655e+05, 1.128420548904295e+05, 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