# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/47157ae4-a678-41a4-8655-2023af8062b1/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 Nd3NCl6 / Pbca (61) / materials id 570061](https://mdr.nims.go.jp/datasets/aed79ae8-a474-4757-898b-47183440bccb) ## Fulltext elements: [Nd, N, Cl]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: [144.2, 14.01, 35.45]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: [5.474805188486999e+02, 4.401446969414680e-02, 1.321650941885197e+01, 5.024967182656098e+00, 2.085321157906662e+01, 2.344753431334185e+01, 0.000000000000000e+00, -8.760112384724327e+05, -9.507160956839244e+05, 2.757432308763877e+02, -6.629453950770468e+03, 2.569460506236018e+04, 2.820180406930726e+03, -4.797327469341113e+04, 8.625714507921035e+05, 3.457458011005504e+06, -2.072044596196344e+05, -3.686423048745873e+06, 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