# Fileset

[polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/da6e4585-b0f1-4937-bb88-680a9d67308b/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 Na5HfAs3 / P2_1/c (14) / materials id 541236](https://mdr.nims.go.jp/datasets/a554d243-9a60-43aa-b4b1-b03d3f2c4d17)

## Fulltext

elements:      [Hf, As, Na]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:          [178.5, 74.92, 22.99]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: [1.219896346840459e+01, 6.738706974644553e-01, 2.916126471470430e+02, 1.222562129612606e+04, 1.401542614251326e+01, 4.244560067191365e+01, 0.000000000000000e+00, -4.120563545837482e+05, 0.000000000000000e+00, -5.071135467002779e+02, -1.425603795401029e+06, 0.000000000000000e+00, -8.420209440174472e+04, 0.000000000000000e+00, -1.381391033457932e+07, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -2.505051616569939e+03, -7.959488863235490e+05, 1.140646150619776e+05, 0.000000000000000e+00, 8.049950565372576e+06, 0.000000000000000e+00, 1.310243764612781e+04, 5.503500515704449e+05, 0.000000000000000e+00, -1.884140789271021e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.271279236767744e+05, 3.092831104661163e+06, 1.101018037042925e+07, 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