# Fileset

[polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/f161a78e-ae1f-4e1d-a971-b97add2d6ef6/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 KPrO2 / R-3m (166) / materials id 4519](https://mdr.nims.go.jp/datasets/44ec445a-a28c-4d14-bbed-5e29a3b59527)

## Fulltext

elements:      [O, K, Pr]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, 39.1, 140.9]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: [4.934512627018270e+00, 1.966618419405940e-01, 6.495803217902053e-02, 1.624645025478772e+01, 5.967927950417467e+02, 4.416172282263377e+02, 7.603317166073144e+04, 3.080913475269636e+04, 1.334570377927373e+03, 8.113356747738360e+02, -6.250529552695319e+02, -1.611199894892478e+05, 0.000000000000000e+00, 4.163719820489617e+01, 1.649512382504057e+04, 4.950139462675570e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 9.630772899490108e+03, -4.507115060255621e+04, 2.035793040541200e+03, -4.349343808451364e+01, 1.159199151806964e+03, 0.000000000000000e+00, 0.000000000000000e+00, 3.366567057729129e+01, 0.000000000000000e+00, -1.269455662062942e+06, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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