{ "info": { "author": "Stef Smeets", "author_email": "stef.smeets@mmk.su.se", "bugtrack_url": null, "classifiers": [ "Programming Language :: Python :: 2.7" ], "description": "xcore\r\n=====\r\n\r\nXcore is a crystallographic space group library written in Python.\r\n\r\nUsage\r\n-----\r\n\r\n::\r\n\r\n >>> from xcore import UnitCell, SpaceGroup\r\n\r\n >>> spgr = SpaceGroup(\"Pnma\")\r\n >>> spgr.info()\r\n Space group Pnma\r\n\r\n Number 62\r\n Schoenflies D2h^16\r\n Hall -P 2ac 2n\r\n H-M symbol Pnma\r\n\r\n Laue group mmm\r\n Point group mmm\r\n Orthorhombic\r\n Centrosymmetric\r\n\r\n Order 8\r\n Order P 8\r\n\r\n # +(0.0 0.0 0.0), Inversion Flag = 0\r\n x,y,z\r\n -x+1/2,-y,z+1/2\r\n x+1/2,-y+1/2,-z+1/2\r\n -x,y+1/2,-z\r\n # +(0.0 0.0 0.0), Inversion Flag = 1\r\n -x,-y,-z\r\n x+1/2,y,-z+1/2\r\n -x+1/2,y+1/2,z+1/2\r\n x,-y+1/2,z\r\n\r\nor:\r\n\r\n::\r\n\r\n >>> cell = UnitCell((19.9020, 10.1561, 24.6892, 105.88), \"P21/c\", name=\"SSO\", composition=\"Si80 O163\")\r\n >>> 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