# Fileset

[polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/9def7196-fc11-4f0c-b6b2-d6ff812ac631/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 Ti(CuS)4 / I-42m (121) / materials id 29091](https://mdr.nims.go.jp/datasets/79729310-d2ae-4139-9520-d54883e09632)

## Fulltext

elements:      [S, Ti, Cu]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:          [32.07, 47.88, 63.55]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: [2.512735072894470e+02, 8.693138218896593e-02, 4.083681603459742e-01, 0.000000000000000e+00, 3.531318244297178e-01, -4.023886489362733e+01, 0.000000000000000e+00, 7.903319558834180e+03, -1.824770033305182e+04, 3.208265265235782e+01, -1.553311583847158e+00, 0.000000000000000e+00, 5.262759528126843e+01, 7.251776030986565e+01, 4.490560783974410e+02, -6.487665879326940e+04, 0.000000000000000e+00, 0.000000000000000e+00, 5.068197235905087e+02, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 4.418228161508770e+04, 1.037406364321608e+06, 1.837956131770609e+02, -2.797195552963401e+01, 0.000000000000000e+00, -1.714737872243647e+03, 8.754942793887598e+01, -4.601550595504546e+02, 3.957233205503778e+05, 0.000000000000000e+00, 0.000000000000000e+00, -8.069047133199033e+02, 0.000000000000000e+00, 0.000000000000000e+00, 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