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Initial XML file

by Karl Norby last modified 2006-09-08 11:03

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>


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