xjam 1.0

Generate stacking layers via the Joining and Arrangement of Multilayers (JAM) notation

This program identifies and generates stacking sequences of high-symmetric honeycomb lattice layered materials via the Joining and Arrangement of Multilayers (JAM) notation by mapping a string of characters to the structure of a polytype using only its chemical symbols.

Installing JAM

You can install and uninstall with:

# install
pip3 install xjam

# invoque as:
x.jam

# uninstall
pip3 uninstall xjam

or

# install
git clone https://github.com/fortizchi/xjam
cd xjam
python3 setup.py install --record files.txt

# invoque as:
x.jam

# uninstall
xargs rm -rf < files.txt

The JAM.inp file

The user must create a JAM.inp file to control the options when running the JAM algorithm. The JAM.inp file includes the following variables:

-option: INT, type of material (PL, BPL, BU, BBU)
-num_layers: INT, number of layers to stack
-atom_list: CHAR, list of the chemical symbols of the elements in the material
-latticep: FLOAT, the lattice constant used to scale all lattice vectors
-z_vacuum: FLOAT, the vacuum space
-buckling: FLOAT, the distortion out of the plane
-distance: FLOAT, the interlayer distance

Running JAM

x.jam