# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/32fc3a26-b1b3-4d7e-aa9d-f2f29522cf8a/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 HgCl / I4/mmm (139) / materials id 22897](https://mdr.nims.go.jp/datasets/a4002837-d9a2-4059-9131-5b6747ff6e4d) ## Fulltext elements: [Cl, Hg]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: [35.45, 200.6]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: 3type_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: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1]n_coeffs: 8283coeffs: [-1.596638546460855e+02, 6.743909204402661e-01, 4.223485720712530e+00, 0.000000000000000e+00, -9.420745436441133e+04, 8.845093865566997e+01, 1.099330981770990e+04, 2.426465817950938e+03, 0.000000000000000e+00, -2.116887062907480e+06, 2.914445451221864e+02, -3.385664293378802e+03, 1.413090923183877e+03, 0.000000000000000e+00, 2.222826075258161e+06, 2.969289657522900e+02, 3.913487577031379e+02, 1.097081844640783e+03, 0.000000000000000e+00, -2.593354965826865e+06, 1.819216955982999e+02, -1.110861969747096e+03, 9.161564721572503e+02, 0.000000000000000e+00, -7.264949480600434e+05, -1.226100541899548e+02, -3.662622202524939e+03, -8.074637500457677e+02, 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