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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.

Release History

Release History

This version
History Node

0.6.4

History Node

0.6.3

History Node

0.6.2

History Node

0.6.1

History Node

0.6.0

Download Files

Download Files

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File Name & Checksum SHA256 Checksum Help Version File Type Upload Date
xcore-0.6.4-cp27-cp27m-win_amd64.whl (147.6 kB) Copy SHA256 Checksum SHA256 cp27 Wheel Jul 24, 2017

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