# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/53c6d07e-4568-43ca-b059-e03bfe9cab1f/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 CaSc2O4 / Pnma (62) / materials id 4056](https://mdr.nims.go.jp/datasets/2f64d105-975f-4eb3-8a21-784a7f4c1a79) ## Fulltext elements: [O, Ca, Sc]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, 40.08, 44.96]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: [1.804824351740969e+01, 2.784412105176513e-03, 8.838985733439954e-02, 5.500709181575508e+01, 4.675820629277111e+01, 4.099003086132348e+01, 2.377936060572913e+03, 5.270801153736081e+03, 5.162166827079268e+03, 2.523464459305180e+01, -8.964282206159321e+02, -4.798058122157519e+04, 2.992816604690301e+04, 3.129331466253832e+01, -7.450084678327634e+03, -1.078360998037774e+03, 0.000000000000000e+00, 5.973979197490461e+06, 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