# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/dd2ce3b1-8c07-4c59-ba5e-23c21af060ba/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 TlCu7S4 / P4/n (85) / materials id 21964](https://mdr.nims.go.jp/datasets/34b24f1c-e7af-49f7-a8c8-cc93c0f1ea52) ## Fulltext elements: [S, Cu, 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, 63.55, 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: [4.196478693517381e+02, 6.731477534129152e-01, 6.104245004225565e+00, 1.738319938741703e+00, 2.032176766755840e+02, 1.906910934360453e+03, 0.000000000000000e+00, 8.581906271280386e+04, 0.000000000000000e+00, 6.503301949983206e+01, 7.490580071167992e+03, -5.894076551625252e+00, 2.789022513437921e+05, 1.807680937429952e+04, 0.000000000000000e+00, 0.000000000000000e+00, 3.177702409827382e+02, 8.239643891791599e+04, 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