adf:cspbbr3_sr.xyz
5 Frame 0: Geometry 1, Energy: -0.67117 Hartree Cs 0.0 0.0 0.0 Pb 2.86903158999455 2.86903158999455 2.86903158999455 Br 2.86903158999455 -0.0 2.86903158999455 Br 2.86903158999455 2.86903158999455 0.0 Br -0.0 2.86903158999455 2.86903158999455 VEC1 5.73806317 0.0 0.0 VEC2 0.0 5.73806317 0.0 VEC3 0.0 0.0 5.73806317
adf/cspbbr3_sr.xyz.txt · 最后更改: 2019/12/18 22:01 由 liu.jun