# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/6736d714-71e6-4b83-b9dd-193a41dbfbe6/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 Ca3Si2O7 / P2_1/c (14) / materials id 3932](https://mdr.nims.go.jp/datasets/90e4d5e1-baec-46df-b1d9-b10e9b0c5a2f) ## Fulltext elements: [O, Si, Ca]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: [16.0, 28.09, 40.08]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: [7.750340867166689e+00, -3.914116773308651e-01, 4.483992141769692e-01, 5.509313962600046e+01, 4.796726457796731e+01, 4.116811600631046e+01, 5.513784801848411e+03, 3.009834875258576e+02, 5.230981326058608e+03, 4.651388727271657e+00, -3.344442521010151e+02, -2.782863452723072e+03, 9.548419713751948e+02, 1.460216362542016e+02, 1.983935734238793e+03, 7.283997952772112e+04, -2.277234786720517e+06, 5.570739419006772e+06, 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