Initial XML file
The XML file that the program starts with in the exmaple
<run
xsi:schemaLocation="CMS schema.xsd"
xmlns="CMS"
xmlns:cms="CMS"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" >
<occupants >
<atom
id = "AtomFe"
name = "Fe"
number = "26">
</atom>
<atom
id = "AtomPt"
name = "Pt"
number = "78">
</atom>
</occupants>
<geometry>
<bulk >
<periodic3D>
<bravaisLattice>
<bravaisVector>
3.85
0.0
0.0
</bravaisVector>
<bravaisVector>
0.0
3.85
0.0
</bravaisVector>
<bravaisVector>
0.0
0.0
3.71525
</bravaisVector>
</bravaisLattice>
<crystalBasis >
<site >
<position >
0.0
0.0
0.0
</position>
<occupant>
<atom ref = "AtomFe" />
</occupant>
</site>
<site>
<position >
0.5
0.5
0.0
</position>
<occupant>
<atom ref = "AtomFe" />
</occupant>
</site>
<site >
<position >
0.5
0.0
0.5
</position>
<occupant>
<atom ref = "AtomPt" />
</occupant>
</site>
<site >
<position >
0.0
0.5
0.5
</position>
<occupant>
<atom ref = "AtomPt" />
</occupant>
</site>
</crystalBasis>
</periodic3D>
</bulk>
</geometry>
</run>