# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/6ff7d20b-2fdb-4747-a9b3-fed8ddab9227/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 Tl2PdCl4 / P4/mmm (123) / materials id 29889](https://mdr.nims.go.jp/datasets/155c3250-90aa-4974-9b3b-eb5e1f0636c2) ## Fulltext elements: [Cl, Pd, Tl]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: [35.45, 106.4, 204.4]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: [7.173841619111887e+00, 1.356030690883411e-01, 1.425230487620945e+01, -1.497163937887552e+04, 2.531297478887712e+02, 9.970114396365581e+03, -4.708124690107941e+05, 1.992005099938420e+03, 3.224030371314238e+05, 5.302377385196662e+01, 4.467674942141349e+03, 0.000000000000000e+00, 0.000000000000000e+00, 1.578965933582267e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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