News:

New program: mCIF2PCR
03/2017: Transformation from mCIF to PCR format. The PCR file can be used as input for FullProf.

New programs: Get_irreps and Get_mirreps
08/2016: Irreps and order parameters in a space groupsubgroup phase transition and in a paramagnetic space group magnetic subgroup phase transition, respectively.

New programs: Representations PG and Representations SG
08/2016: Irreducible representations of the crystallographic Point Groups and of the Space Groups, respectively.

New program: BNS2OG
07/2016: New program BNS2OG to transform the symmetry operations of a magnetic group between BNS and OG settings.

New version: k_SUBGROUPSMAG
07/2016: New version of the program k_SUBGROUPSMAG to calculate the magnetic subgroups of a group under given conditions.


Tutorials

Material used in workshops and schools

Archive


GENPOS  Generators and General Positions of Space Groups

WYCKPOS  Wyckoff Positions of Space Groups

HKLCOND  Reflection conditions of Space Groups

MAXSUB

Maximal Subgroups of Space Groups

SERIES

Series of Maximal Isomorphic Subgroups of Space Groups

WYCKSETS  Equivalent Sets of Wyckoff Positions

NORMALIZER  Normalizers of Space Groups

KVEC  The kvector types and Brillouin zones of Space Groups

SYMMETRY OPERATIONS  Geometric interpretation of matrix column representations of symmetry operations

IDENTIFY GROUP  Identification of a Space Group from a set of generators in an arbitrary setting

MGENPOS  General Positions of Magnetic Space Groups

MWYCKPOS  Wyckoff Positions of Magnetic Space Groups

MNORMALIZER  Normalizers of Magnetic Space Groups

IDENTIFY MAGNETIC GROUP  Identification of a Magnetic Space Group from a set of generators in an arbitrary setting

BNS2OG  Transformation of symmetry operations between BNS and OG settings

mCIF2PCR  Transformation from mCIF to PCR format (FullProf).

MPOINT  Magnetic Point Group Tables

MAGNEXT  Extinction Rules of Magnetic Space Groups

MAXMAGN  Maximal magnetic space groups for a given space group and a propagation vector

MAGMODELIZE  Magnetic structure models for any given magnetic symmetry

kSUBGROUPSMAG  Magnetic subgroups consistent with some given propagation vector(s) or a supercell

MAGNDATA  A collection of magnetic structures with transportable ciftype files

MVISUALIZE  3D Visualization of magnetic structures with Jmol

MTENSOR  Symmetryadapted form of crystal tensors in magnetic phases

SUBGROUPGRAPH  Lattice of Maximal Subgroups

HERMANN  Distribution of subgroups in conjugated classes

COSETS  Coset decomposition for a groupsubgroup pair

WYCKSPLIT  The splitting of the Wyckoff Positions

MINSUP  Minimal Supergroups of Space Groups

SUPERGROUPS  Supergroups of Space Groups

CELLSUB  List of subgroups for a given kindex.

CELLSUPER  List of supergroups for a given kindex.

NONCHAR  Non Characteristic orbits.

COMMONSUBS  Common Subgroups of Space Groups

COMMONSUPER  Common Supergroups of Two Space Groups

INDEX  Index of a group subgroup pair

SUBGROUPS  Subgroups of a space group consistent with some given supercell, propagation vector(s) or irreducible representation(s)

REPRES

Space Groups Representations

Representations PG

Irreducible representations of the crystallographic Point Groups

Representations SG

Irreducible representations of the Space Groups

Get_irreps

Irreps and order parameters in a space groupsubgroup phase transition

Get_mirreps

Irreps and order parameters in a paramagnetic space group magnetic subgroup phase transition

DIRPRO

Direct Products of Space Group Irreducible Representations

CORREL

Correlations relations between the irreducible representations of a groupsubgroup pair

POINT

Point Group Tables

SITESYM

Sitesymmetry induced representations of Space Groups

COMPATIBILITY RELATIONS

Compatibility relations between the irreducible representations of a space group

NEUTRON

Neutron Scattering Selection Rules

SYMMODES

Primary and Secondary Modes for a Group  Subgroup pair

AMPLIMODES

Symmetry Mode Analysis

PSEUDO

Pseudosymmetry Search in a Structure 
DOPE

Degree of Pseudosymmetry Estimation 
TRANPATH  Transition Paths (Group not subgroup relations)

TENSOR  Symmetryadapted form of crystal tensors

CELLTRAN

Transform Unit Cells

STRAIN

Strain Tensor Calculation

WPASSIGN

Assignment of Wyckoff Positions

TRANSTRU

Transform structures.

SETSTRU

Alternative Settings for a given Crystal Structure

EQUIVSTRU

Equivalent Descriptions for a given Crystal Structure

STRCONVERT

Convert & Edit Structure Data (supports the CIF, mCIF, VESTA, VASP formats  with magnetic information where available)

VISUALIZE

Visualize structures using Jmol

COMPSTRU

Comparison of Crystal Structures with the same Symmetry

STRUCTURE RELATIONS

Evaluation of structure relationships [transformation matrix] between groupsubgroup related phases

PSEUDOLATTICE

Pseudosymmetry of a lattice and compatible supergroups

GENPOS

Generators and General Positions of Subperiodic Groups

WPOS

Wyckoff Positions of Subperiodic Groups

MAXSUB

Maximal Subgroups of Subperiodic Groups

KVEC

The kvector types and Brillouin zones of Layers Groups

SECTIONS

Identification of Layer Symmetry of Periodic Sections

BIncStrDB

The Bilbao Incommensurate Crystal Structure Database

MAGNDATA  A collection of magnetic structures with transportable ciftype files

2D GENPOS

Generators and general positions of the twodimensional crystallographic point groups

2D WYCKPOS

Wyckoff positions of the twodimensional crystallographic point groups

3D GENPOS

Generators and general positions of the threedimensional crystallographic point groups

3D WYCKPOS

Wyckoff positions of the threedimensional crystallographic point groups

GENPOS

Generators and General Positions of Plane Groups

WYCKPOS

Wyckoff Positions of Plane Groups

MAXSUB

Maximal Subgroups of Plane Groups


