adf:cspbbr3_nr.xyz
5 Frame 3: Geometry 4, Energy: -0.65001 Hartree Cs 0.0 0.0 0.0 Pb 2.974906604696473 2.974906604696473 2.974906604696473 Br 2.974906604718615 -4.428326034315649e-11 2.974906604718615 Br 2.974906604718615 2.974906604718615 -4.428323572565899e-11 Br -4.428324925362948e-11 2.974906604718615 2.974906604718615 VEC1 5.949813199123788 -0.0 -0.0 VEC2 -0.0 5.949813199123788 -0.0 VEC3 -0.0 -0.0 5.949813199123788
adf/cspbbr3_nr.xyz.txt · 最后更改: 2019/12/18 22:00 由 liu.jun