# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/e18cd18f-cb90-4654-b731-c4806ca1740d/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 PdI2 / P2_1/c (14) / materials id 27747](https://mdr.nims.go.jp/datasets/769358d5-d377-409a-8a89-31f6a3cab5d0) ## Fulltext elements: [Pd, 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: [106.4, 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: 3type_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: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1]n_coeffs: 8283coeffs: [6.320872766333185e+03, -6.190140858388377e+00, 9.557220697299680e+02, 0.000000000000000e+00, 0.000000000000000e+00, -1.694046677667127e+04, 4.994113936708798e+07, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.170818219239104e+05, 3.644513842710447e+06, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.610887104158931e+04, 2.160633371511141e+07, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -5.535935395903550e+03, -1.097364882868631e+08, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -7.436391296780017e+02, 3.851525358718389e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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