# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/d24d6404-dda3-433e-baff-cb27ce6d8ac3/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 TlAsS2 / P2_1/c (14) / materials id 4988](https://mdr.nims.go.jp/datasets/e2fa4655-b41d-4293-bbc4-cea5ef1bd153) ## Fulltext elements: [S, As, 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: [32.07, 74.92, 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: [5.442505467352173e+01, 1.568998238399421e-01, 8.298928342578485e+00, 6.076744093719964e+02, -6.231393104357335e+01, 7.161797045399794e+01, 0.000000000000000e+00, 1.797496172481657e+05, -1.381366272536792e+06, -6.154476488339946e+01, -8.995954631827366e+03, 3.909645926881261e+05, -3.065677664649216e+05, -1.632282525138207e+05, 0.000000000000000e+00, -3.994322365166814e+06, 0.000000000000000e+00, 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