# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/7e6d0473-5972-4dcc-974b-3d431e66731e/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 PbIF / P4/nmm (129) / materials id 22969](https://mdr.nims.go.jp/datasets/58283415-a6cb-4fc3-be6a-568a2f49cf86) ## Fulltext elements: [F, I, Pb]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: [19.0, 126.9, 207.2]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: [-8.266315674466996e-01, 4.891066207036334e+01, 2.442375717103961e-02, 7.672193542614752e+03, 1.594753783641031e+01, 7.629442388532540e+03, -2.335444216771397e+04, 0.000000000000000e+00, 1.232878364474923e+02, 0.000000000000000e+00, 2.085769006720005e+05, 0.000000000000000e+00, 0.000000000000000e+00, 4.176040817853365e+01, -2.356762406235192e+03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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