python中的晶体空间群库
xcore的Python项目详细描述
xcore是一个用python编写的晶体空间群库。
用法
>>> from xcore import UnitCell, SpaceGroup >>> spgr = SpaceGroup("Pnma") >>> spgr.info() Space group Pnma Number 62 Schoenflies D2h^16 Hall -P 2ac 2n H-M symbol Pnma Laue group mmm Point group mmm Orthorhombic Centrosymmetric Order 8 Order P 8 # +(0.0 0.0 0.0), Inversion Flag = 0 x,y,z -x+1/2,-y,z+1/2 x+1/2,-y+1/2,-z+1/2 -x,y+1/2,-z # +(0.0 0.0 0.0), Inversion Flag = 1 -x,-y,-z x+1/2,y,-z+1/2 -x+1/2,y+1/2,z+1/2 x,-y+1/2,z
或:
>>> cell = UnitCell((19.9020, 10.1561, 24.6892, 105.88), "P21/c", name="SSO", composition="Si80 O163") >>> cell.info() Cell SSO (Si80 O163) a 19.9020 al 90.00 b 10.1561 be 105.88 c 24.6892 ga 90.00 Vol. 4799.90 Spgr P121/c1
安装
pip install xcore