# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/fc7f5738-a14a-421d-b04b-5a50c25ba16e/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 Nb2Te6I / P2_1/c (14) / materials id 28745](https://mdr.nims.go.jp/datasets/1721c1e6-c045-46b2-b725-ec6ab9ee32b5) ## Fulltext elements: [Nb, 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: [92.91, 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: [-2.712619438790271e+01, 2.344345240184454e+01, 2.403393284582056e+00, 1.896474616634733e+01, 1.942353142474666e+02, 1.839225171005696e+05, -2.393292746101167e+05, -1.799644244095518e+05, 2.706287210711776e+05, 4.388830268720014e+03, 4.324427908105354e+05, 5.068893825773410e+04, 1.363957610522332e+07, 1.756489684406729e+04, 2.412215508936320e+07, 0.000000000000000e+00, 1.030433170801187e+06, -3.874062758151908e+07, 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