# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/a98d52d9-89cb-41cc-bf43-9b70eae52976/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 Ba2ZnS3 / Pnma (62) / materials id 5587](https://mdr.nims.go.jp/datasets/3fd1cb02-6a3e-471f-a986-3c5e19ae202a) ## Fulltext elements: [S, Zn, Ba]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: [32.07, 65.39, 137.3]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: [-1.469404303586124e+03, -3.872807473267221e-01, -4.868647911200014e+01, -3.861276374111756e+05, -5.477256691264547e+02, -6.054518496465327e+05, 0.000000000000000e+00, 3.890546757349493e+06, 0.000000000000000e+00, 1.504157881083788e+02, -2.207954609035183e+02, 0.000000000000000e+00, 7.758758629440578e+05, 2.686236997242416e+06, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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