# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/dae2e5a8-07a7-4166-b6b6-69d0065fd278/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 Cd4P2I3 / Pbca (61) / materials id 568545](https://mdr.nims.go.jp/datasets/3cf56865-c2e2-48b2-a1f7-ec862da34a17) ## Fulltext elements: [Cd, P, I]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: [112.4, 30.97, 126.9]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: [-2.090540530437537e+01, 5.635624220074128e+00, 3.545664330105639e+01, -2.910154898258066e-01, 5.108365262162965e+02, -1.769209263076506e+03, 4.704147572847653e+06, -1.805267789391186e+05, 7.686506084659830e+05, -5.814674048281464e+02, 6.552840540246453e+04, -1.983777582668213e+03, 0.000000000000000e+00, -7.505959447586116e+04, 0.000000000000000e+00, 0.000000000000000e+00, 1.419391467906956e+02, 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