# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/e96936c8-86dc-4865-a004-8da3d01bfdfb/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 TlBS3 / P2_1/c (14) / materials id 28809](https://mdr.nims.go.jp/datasets/0c92ad03-4523-49ee-a2a1-652a42dd1a68) ## Fulltext elements: [B, S, 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: [10.81, 32.07, 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: [-2.052085389090346e+01, 2.737671794198653e-01, 1.630816035461253e+03, 3.716493557970325e-01, -5.419617206304696e+01, -5.361038662835641e+03, 4.825118488698369e+05, 1.156022201394840e+04, 0.000000000000000e+00, 1.503241011486915e+01, 7.971747099662484e+05, -5.020916186371067e+02, -1.069242320844236e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 4.728060593443642e+02, -2.277092340539438e+05, 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