定义晶体结构的合集

LaSrAlO4 = Crystal("LaSrAlO4", SGLattice(139, 3.7544, 12.6494, 
                                         atoms=[e.La, e.Sr, e.Al, e.O, e.O], 
                                         pos=[('4e', 0.3589) , 
                                              ('4e', 0.35890), 
                                              '2a',  
                                              ('4e',  0.16270), 
                                              '4c'], 
                                         occ=[0.5,0.5,1,1,1]) )

// Some code