# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/2a833fc9-fbfe-4289-bb27-e544306870c2/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 ZrS3 / P2_1/m (11) / materials id 9921](https://mdr.nims.go.jp/datasets/60c82a02-0f3d-4254-a4c7-00b09ccb1239) ## Fulltext elements: [S, Zr]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: [32.07, 91.22]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: [1.637529700719728e+00, -3.915314002171213e+00, 2.407022435233897e+04, -3.431883107339734e+01, -4.652702072325023e+03, 3.631630409279315e+03, -3.988065035570710e+06, 0.000000000000000e+00, 3.493253902488123e+01, -1.784921204793678e+03, 3.450077780824584e+04, -7.579418487272321e+07, 0.000000000000000e+00, -2.217992015349160e+01, 4.007322359752455e+03, -2.124689183925710e+04, -1.295501791775184e+08, 0.000000000000000e+00, 5.019710457411198e+01, 1.762876683019889e+03, -1.326613287466217e+04, 0.000000000000000e+00, 0.000000000000000e+00, 3.111196270194463e+01, -4.591153099831582e+04, 6.136713380318709e+03, 1.141807477272560e+07, 0.000000000000000e+00, 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