# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/1080efac-bfba-44b3-99d1-13cbb9b4926a/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 K2TeS3 / P2_1/c (14) / materials id 29692](https://mdr.nims.go.jp/datasets/206aa830-d8d0-4c3b-886d-93434b7e5e0b) ## Fulltext elements: \[Te, S, K\] 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: \[127.6, 32.07, 39.1\] 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: 6 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: \[1, 1\] 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: 1 type\_indices: \[0, 1, 2\] n\_coeffs: 38511 coeffs: \[6.087971664423841e+05, -4.092451064328406e-01, -1.850502127094681e+04, 1.919803846288266e+03, 1.058982739771822e+02, 6.505851789508373e+05, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -1.120741779358567e+02, 0.000000000000000e+00, 5.284789639738860e+05, 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