# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/411087a5-4e71-4580-a4cb-952127cd7040/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 SbIrS / P2_13 (198) / materials id 8630](https://mdr.nims.go.jp/datasets/a8e2674e-b7c7-4eb8-bbda-83800fbfbe2c) ## Fulltext elements: [S, Sb, Ir]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, 121.8, 192.2]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: [2.901326136043012e+03, 1.115060161131038e+00, 1.452203288587756e-01, -8.095842581865862e+02, 8.616213265342215e-01, 6.007349088147686e+02, 0.000000000000000e+00, -1.057237641153576e+06, 1.177447734382490e+04, 1.329567770705433e+03, 4.056241019545278e+03, -2.948264518447299e+05, 1.977510118201610e+03, 1.603330510861723e+02, 2.978362739035395e+02, 0.000000000000000e+00, 0.000000000000000e+00, 1.172578789450064e+06, 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