# Fileset

[polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/50759c1c-9835-47a4-b6bb-790b90391648/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 TaBO4 / I4_1/amd (141) / materials id 4624](https://mdr.nims.go.jp/datasets/708af236-1c5f-4772-b31d-cc31c65bfa54)

## Fulltext

elements:      [B, O, Ta]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, 16.0, 180.9]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: [-5.077714703968589e+01, 5.142788334906320e-03, 2.953524465858380e+00, 6.227210219386057e-01, 8.414598160301232e-02, -5.267172654269487e+01, 0.000000000000000e+00, -5.080806243517687e+02, 0.000000000000000e+00, 1.723784409139201e-01, 7.629133005740349e+00, 7.563932383076452e+00, -3.568028436657330e+01, 3.961845639014840e+03, 2.272062745095316e+02, 0.000000000000000e+00, 1.599076718801067e+01, 8.334763166589353e+01, 8.660656065922264e+00, 7.057758881897837e+03, 0.000000000000000e+00, 0.000000000000000e+00, -3.626667074670936e+04, 0.000000000000000e+00, 1.957381348844028e+00, -6.144684688058275e+02, 4.181484095552570e+00, 2.897965711480602e+01, -1.144783369920057e+04, -5.021099887421657e+03, 0.000000000000000e+00, 1.294244837004729e+00, 2.740864341786464e+01, 2.178953751304936e+01, -1.144341768064220e+05, 0.000000000000000e+00, 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