Configuration Set

SPICE DES370K Single Points Dataset v1.0__CS_xkx4nmuz6hfc_0




Name SPICE DES370K Single Points Dataset v1.0
Extended ID SPICE DES370K Single Points Dataset v1.0__CS_xkx4nmuz6hfc_0
Description Configurations in the SPICE dataset from DES370K Single Points Dataset v1.0
Elements C (23.12%)
H (58.12%)
N (3.24%)
O (9.19%)
S (4.39%)
Cl (0.61%)
I (0.06%)
K (0.1%)
F (0.77%)
Br (0.29%)
P (0.07%)
Na (0.01%)
Ca (0.01%)
Li (0.0%)
Number of Configurations 40,112
Number of Atoms 562,437
Configurations