# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/9caf3de1-56a5-4920-96b0-3bf0004ab808/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 Pr3CCl5 / C2/c (15) / materials id 571490](https://mdr.nims.go.jp/datasets/65460eb8-fdac-4874-bc64-ed392153e24a) ## Fulltext elements: [Pr, C, 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: [140.9, 12.01, 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: [1.646410582065255e+02, -3.112679525536308e-01, 2.256902112049809e+01, 4.511783734227302e+01, -1.427186289496283e+02, -4.295928806216086e+01, 0.000000000000000e+00, -1.216917627450498e+06, 0.000000000000000e+00, 3.686187949592660e+02, -1.125546471534708e+04, 1.663881128734819e+03, 3.185303807915627e+03, -1.681557210811922e+04, 2.333744372143882e+06, -4.576376142802283e+06, -4.901531535108703e+06, 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