# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/2ebbf494-84a9-4f57-b1ed-193f84bbe622/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 PPdS / Pbcn (60) / materials id 7280](https://mdr.nims.go.jp/datasets/b713ce87-0b6e-425f-96ba-75a09d3dab1a) ## Fulltext elements: [P, S, Pd]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, 32.07, 106.4]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: [6.981155632661301e-01, 4.881390042106027e-01, 8.858920507645134e-02, 3.045696058207191e+00, -3.923835411488710e-01, 3.808040568000830e+01, 3.487014744588444e+02, -3.943330389389887e+02, -3.840268546442716e+02, 7.122987059075659e+01, -3.563015198984355e+02, 5.347044038399473e+04, -1.691994260548492e+03, 8.811505423316394e+02, 2.400929254655203e+03, -8.514810012833177e+04, 1.732298732420785e+07, 2.138325043148764e+05, 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