# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/ca71c170-32ce-41fb-bc17-8eda14f236f3/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 Ba3(SnP2)2 / P2_1/c (14) / materials id 2911](https://mdr.nims.go.jp/datasets/9d2309ac-bd7e-42a8-a648-9c2a87e1271d) ## Fulltext elements: [P, Sn, Ba]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, 118.7, 137.3]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: [2.038872555385860e+04, 1.961442425685830e+00, 4.000686148369616e+01, 1.046411759443131e+01, 1.447225424191700e+03, 1.915470988976980e+05, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -6.447190707660920e+03, 2.927430829192972e+05, -6.522843840881044e+03, -1.559718084583784e+06, 2.003335171338918e+06, 0.000000000000000e+00, 0.000000000000000e+00, -9.607870068810729e+04, 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