# Fileset

[polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/1df9c944-61f0-4096-b968-022db0092fdd/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 KDy(CO3)2 / C2/c (15) / materials id 9807](https://mdr.nims.go.jp/datasets/b03a2966-a041-418c-a519-2490e220362d)

## Fulltext

elements:      \[C, O, K, Dy\] cutoff:        8.0 pair\_type:     gaussian feature\_type:  gtinv model\_type:    3 max\_p:         2 max\_l:         8  gtinv\_order:   3 gtinv\_maxl:    \[8, 8\] gtinv\_sym:     \[0, 0\] gtinv\_version: 1  electrostatic: 0 mass:          \[12.01, 16.0, 39.1, 162.5\]  n\_pair\_params: 11 pair\_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: 10 type\_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:    1 type\_indices: \[0, 1, 2, 3\]  n\_coeffs: 116930 coeffs: \[1.069644337502975e+02, -3.384583114575478e-02, 5.438188690805328e-01, 1.906392753748420e+00, 3.704467556316483e-01, 6.787932231429391e-01, 1.606610507892245e-01, -2.142512698398798e+03, 2.653964605302693e+04, -7.506707454750153e+02, 0.000000000000000e+00, -3.216428218647474e+03, 0.000000000000000e+00, 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