# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/a5b4b2ae-af1c-4996-9f33-ed395bf3c3d2/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 Zr(PS3)2 / P4_2/m (84) / materials id 8203](https://mdr.nims.go.jp/datasets/a8e81196-ca70-42e4-99e5-ba3e1d59f491) ## Fulltext elements: [P, 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: [30.97, 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: 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: [5.565524046841073e-01, 1.979386164915495e-01, 4.798562502557876e+01, -2.586000922341439e+01, 6.978586045406419e-02, 0.000000000000000e+00, 8.197999766541805e+01, 9.887881506367791e+01, 1.948515798922261e+04, 3.967742251894872e+01, 7.552782545813555e+03, -6.935831917721360e+03, -7.323391191103012e+02, 4.939682440859065e+05, 1.406945072717605e+05, 0.000000000000000e+00, 5.041236669753748e+05, 5.318995260783583e+05, 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