# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/7dd2dac1-0041-4320-81a5-f6de28b7856d/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 Ba2SiS4 / Pnma (62) / materials id 5838](https://mdr.nims.go.jp/datasets/ae78ebfe-94ee-4ab8-bb8d-d84e759b707a) ## Fulltext elements: [Si, S, 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: [28.09, 32.07, 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: [0.000000000000000e+00, 2.856566668470968e-01, 2.214774763739274e+01, 1.217825189917520e+02, 2.288324083048398e+01, 1.517251354332431e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 3.540609088346848e+01, -7.175150377737428e+04, 6.443346689338969e+03, -2.306373247483461e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -1.014523901307469e+07, 1.263077741483626e+07, 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