# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/0383d378-fb05-4b5d-814e-5f0dbd2a70cc/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 Ba(PdS2)2 / P2_1/m (11) / materials id 28967](https://mdr.nims.go.jp/datasets/160dc0b2-7f22-4277-9881-dc03c5bb24e3) ## Fulltext elements: [Pd, Ba, S]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, 137.3, 32.07]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: [9.612781642202347e+02, 4.944034496291646e+01, 9.444208728669475e-01, 3.745451494588838e+05, -2.238491890870489e+01, -8.881425447456585e-01, 0.000000000000000e+00, 0.000000000000000e+00, 1.160901720399856e+06, 0.000000000000000e+00, 2.471768851229933e+06, 0.000000000000000e+00, 0.000000000000000e+00, 2.217501731681969e+02, -3.545464910050332e+04, -1.177615887683706e+03, 0.000000000000000e+00, 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