# Fileset

[polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/cc807dd0-567e-4fc2-a643-66248178adf0/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 B / R-3m (166) / materials id 160](https://mdr.nims.go.jp/datasets/db6a08bd-ac30-43ed-bd75-2aa01ab3ba8d)

## Fulltext

elements:      [B]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:          [10.81]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: 1type_pairs:- atom_type_pair:      [0, 0]  pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full:    1type_indices: [0]n_coeffs: 781coeffs: [-5.055636226463264e+00, 2.410514785757029e+02, -3.884870075515695e+02, -6.934666273785343e+02, -4.560148529189510e+02, 2.016722316753935e+02, -1.020080736330960e+02, -2.765322947021662e+02, -2.545130794774911e+02, -2.617822344751511e+02, -1.404224127558583e+03, -1.161027463085178e+03, -9.018597508712281e+03, 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