# Fileset

[polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/0c00911c-494f-4b15-85b6-f5cde8d7bd25/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 Nd2NCl3 / Pbcn (60) / materials id 28970](https://mdr.nims.go.jp/datasets/e169e0d8-c774-4913-965e-af44163bd416)

## Fulltext

elements:      [N, Cl, Nd]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:          [14.01, 35.45, 144.2]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: [2.394879234498750e+02, -4.706442869293229e+00, -1.936527155394630e-01, -1.086451307386857e+02, 1.481743110506314e+01, 2.672312351703503e+02, 2.016528208757190e+07, -4.733124525451045e+06, -1.618479498852240e+04, 6.465252167258148e+06, -7.063515477982972e+02, 0.000000000000000e+00, -9.152905760076796e+05, 2.929903360243185e+01, -3.296312195363785e+04, -7.632448406542499e+04, 3.410092673389764e+06, 1.009035674101925e+06, -1.510931132454273e+03, 2.231650464715644e+06, 0.000000000000000e+00, -1.682345522867034e+07, 0.000000000000000e+00, 2.017007292662900e+03, 1.328341409951233e+06, -2.975201457324753e+05, 0.000000000000000e+00, -1.670111137333482e+06, 3.331341353842690e+02, 1.279184771282030e+05, -2.629953264401486e+04, 2.250568278323264e+06, -7.839985758644899e+06, 2.384131756059114e+05, -1.500421028792600e+06, 0.000000000000000e+00, 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