# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/ecd57927-0e5f-45d1-8e1c-d4fb7aabdf40/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 CuTe2I / P2_1/c (14) / materials id 31037](https://mdr.nims.go.jp/datasets/55d40607-3f20-47fb-a12f-aed734df6820) ## Fulltext elements: [Cu, Te, I]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: [63.55, 127.6, 126.9]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: [-9.812584028961685e+02, 9.353813069505819e-01, 2.288788908410623e-01, 9.021579241487697e+00, -3.300225625701685e+01, 7.384549217153528e+02, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 3.520569384750651e+03, 4.225593638723551e+03, 2.145121010816235e+04, 7.705064649424370e+05, -2.759201897014880e+02, 6.408880068385105e+05, 0.000000000000000e+00, -3.779708074839305e+04, 6.716899134460451e+06, 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