# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/f1584bfe-047c-4296-b5a8-8153d5439062/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 Ba2TaN3 / C2/c (15) / materials id 17400](https://mdr.nims.go.jp/datasets/5b455c6a-cc23-4374-a4ac-b89cf8194c07) ## Fulltext elements: [N, Ba, Ta]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: [14.01, 137.3, 180.9]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: [4.995842393414291e+01, 1.062104480179747e+00, -4.223687325775074e-02, -1.410702841639098e+03, 2.735421111869595e+02, -1.466696768531497e+03, 3.435125736359996e+04, 2.196847633797862e+05, -1.180103627700314e+03, -1.263112055342129e+04, 3.375104116658773e+02, 0.000000000000000e+00, -3.720271374312039e+06, 2.248326093309383e+01, 5.019543699823329e+04, 2.330130273277157e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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