../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner 
C H N O
A3B9C3D2_oP68_19_3a_9a_3a_2a
a b/a c/a 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 x14 y14 z14 x15 y15 z15 x16 y16 z16 x17 y17 z17
standard
1
6.9827 1.0701448 1.7267676 0.15976917 0.0959596 0.53086735 0.47752232 0.0035219003 0.5994408 0.58697217 0.83253803 0.28560639 0.68019761 0.90512728 0.4921175 0.30891594 0.10581169 0.72613231 0.55534344 0.078290331 0.75690441 0.73505234 0.87985253 0.63414899 0.3757304 0.94574677 0.44546294 0.1679778 0.22898491 0.56954235 0.063754191 0.010890188 0.58040325 0.096248476 0.11114958 0.44826451 0.61737583 0.78525506 0.19969664 0.34780182 0.01652987 0.51789244 0.64966886 0.93336122 0.5742078 0.44219008 0.062874405 0.70214443 0.41284157 0.8270347 0.3171402 0.72805542 0.8871505 0.3421421
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000