../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner 
C H N O
A2B6C4D_mP52_14_2e_6e_4e_e
a b/a c/a beta x1 y1 z1 x2 y2 z2 x3 y3 z3 x4 y4 z4 x5 y5 z5 x6 y6 z6 x7 y7 z7 x8 y8 z8 x9 y9 z9 x10 y10 z10 x11 y11 z11 x12 y12 z12 x13 y13 z13
standard
1
11.4338 0.9789134 0.97352586 158.2231 0.88044314 0.34126712 0.13540408 0.17085913 0.25246841 0.26223931 0.5016957 0.47967664 0.28635531 0.48365771 0.3905818 0.39369325 0.79963265 0.38089751 0.59694637 0.74548457 0.50615123 0.6339237 0.2504631 0.070079933 0.34454997 0.40565729 0.14386295 0.36674114 0.28355103 0.14781445 0.32895712 0.74714865 0.42254025 0.054385444 0.63515923 0.43806028 0.48028612 0.011468092 0.24588856 0.2182006 0.20984485 0.34974695 0.24191812
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000