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Crystallographic space group library in Python

Project description

Xcore is a crystallographic space group library written in Python.

Usage

>>> 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

or:

>>> 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

Installation

pip install xcore

Requirements

  • Python2.7
  • Numpy
  • Pandas

Inspired by (and built on) sginfo.

Project details


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