# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/393fa52c-ae31-456f-bbba-cc105a8681cd/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 P4PtF12 / I-43m (217) / materials id 555863](https://mdr.nims.go.jp/datasets/3f8a6c0a-9988-4eb2-823c-cc4d0aa55a24) ## Fulltext elements: [P, Pt, F]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, 195.1, 19.0]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: [5.933967937129036e+01, 8.038815354984293e-02, 3.480321463755707e-02, 0.000000000000000e+00, -2.489101575505977e+00, 2.429442931440742e-01, 0.000000000000000e+00, -2.401041941343100e+04, 1.339559248100218e+03, 1.562001762485907e+01, -1.296503174639929e+01, 0.000000000000000e+00, -1.864439507818677e+03, 1.428361646172875e+00, 4.408509610136415e+03, 1.128775330179715e+01, 0.000000000000000e+00, 0.000000000000000e+00, 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