# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/02647436-f382-4ec5-b53e-e8ef9afdc8e1/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 GaCuS2 / I-42d (122) / materials id 5238](https://mdr.nims.go.jp/datasets/2608527c-c44f-4b75-b906-306628e42b26) ## Fulltext elements: [S, Cu, Ga]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, 69.72]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: [2.922488737583142e+02, 4.415696664415730e-02, 8.357447618871594e-02, -3.940473842587078e+02, 3.038470828574018e+01, -1.111651971166169e+02, 0.000000000000000e+00, -5.797688371302845e+04, 8.495225142442909e+04, 9.191539535868607e+00, 1.281343115794814e+02, -2.344011181931747e+05, 2.080292115408217e+04, 9.828150743629671e+00, 2.693592834491906e+04, 1.334002935638268e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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