# Fileset

[polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/40fecfd5-4245-4bbd-ae0b-60bdae70751e/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 Mg3P2(HO)16 / C2/m (12) / materials id 24638](https://mdr.nims.go.jp/datasets/0ab2b055-766c-449f-95c9-0bb5c2d56b50)

## Fulltext

elements:      [H, O, Mg, P]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:          [1.008, 16.0, 24.31, 30.97]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: 10type_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:      [0, 3]  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:      [1, 3]  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]- atom_type_pair:      [2, 3]  pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair:      [3, 3]  pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full:    1type_indices: [0, 1, 2, 3]n_coeffs: 116930coeffs: [6.221721312303380e-02, -2.921141441078933e-01, 7.070205946419285e-01, 2.749310375841421e+00, 1.949114345471906e+00, 3.185661652209234e-02, -1.364864193477494e-02, -1.161106635449051e+00, 3.438723514561979e+01, 4.911275631590897e+00, -1.365502786199824e+00, -1.527550096554489e+00, 2.000361369766933e+02, -6.425768988987772e+00, -9.041961825788738e-01, -7.172354470840183e+01, -2.496613946878907e+01, -4.409219154242500e+02, 5.407358276624080e-01, 1.935194169253280e+00, -6.516866778930284e+01, 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