# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/6cdbd4a7-298b-4f6b-977b-49e5983e1526/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 Ca4PtO6 / R-3c (167) / materials id 8568](https://mdr.nims.go.jp/datasets/ddfc3ab1-d470-418f-bd80-4bea0a6ed3e7) ## Fulltext elements: [O, Ca, Pt]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, 195.1]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: [1.603366817046811e+00, 4.037867557026606e-01, 7.353833167961314e-02, 4.050304095682633e+01, 6.922365734050629e+00, 0.000000000000000e+00, 2.187685589848031e+03, 2.965390977585300e+03, 2.133726083162865e+02, 7.470110400720736e+01, -4.702366408159403e+01, 2.043616386320655e+04, 9.019800900684706e+02, 4.122422051179651e+00, -7.642445633591909e+01, 0.000000000000000e+00, 0.000000000000000e+00, 1.531563664176030e+05, 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