# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/fdb5007b-242c-407d-b70f-f016e6273297/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 HgPSe3 / C2/c (15) / materials id 7293](https://mdr.nims.go.jp/datasets/9c73d6d0-94ac-4070-a0d9-ab4afaa271d0) ## Fulltext elements: [P, Se, 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: [30.97, 78.96, 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: 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: [1.928778098231386e-01, 1.804487794655221e-01, 1.101850672293865e+02, 4.347279858917614e-02, 2.137894489234545e+00, 1.274517142091012e+02, 1.453054922132567e+02, 7.312852093739869e+01, -1.648795595243775e+04, 1.307473561001425e+02, 2.932985767881247e+05, -3.196620914499721e+04, -2.828588952186846e+03, 0.000000000000000e+00, 1.068481507914676e+06, 0.000000000000000e+00, 0.000000000000000e+00, 5.707917412670257e+05, 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