# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/7eb459bb-f21d-4c3d-a196-39b6e5742a74/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 P2Pd3S8 / P-3m1 (164) / materials id 3006](https://mdr.nims.go.jp/datasets/a9a7a71a-da06-456f-bc31-af4eb01be6a4) ## Fulltext elements: [P, S, Pd]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, 106.4]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: [-3.500301612702053e+05, 4.939897901922783e-01, 4.129885119574459e+00, 2.295409462918715e+01, 2.995675070096536e-01, 5.133416088632951e+02, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 5.079344977261174e+01, -1.417023671887357e+03, 1.781454472389771e+04, 3.576190882386543e+01, 2.137364912683821e+05, 6.473682135222974e+02, 0.000000000000000e+00, -4.717704344079321e+06, 2.495559908344861e+03, 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