File: alas.dyn3.xml

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<?xml version="1.0"?>
<?iotk version="1.2.0"?>
<?iotk file_version="1.0"?>
<?iotk binary="F"?>
<?iotk qe_syntax="F"?>
<Root>
  <GEOMETRY_INFO>
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         2
    </NUMBER_OF_TYPES>
    <NUMBER_OF_ATOMS type="integer" size="1">
         2
    </NUMBER_OF_ATOMS>
    <BRAVAIS_LATTICE_INDEX type="integer" size="1">
         2
    </BRAVAIS_LATTICE_INDEX>
    <SPIN_COMPONENTS type="integer" size="1">
         1
    </SPIN_COMPONENTS>
    <CELL_DIMENSIONS type="real" size="6">
 1.050000000000000E+001
 0.000000000000000E+000
 0.000000000000000E+000
 0.000000000000000E+000
 0.000000000000000E+000
 0.000000000000000E+000
    </CELL_DIMENSIONS>
    <AT type="real" size="9" columns="3">
-5.000000000000000E-001  0.000000000000000E+000  5.000000000000000E-001 
 0.000000000000000E+000  5.000000000000000E-001  5.000000000000000E-001 
-5.000000000000000E-001  5.000000000000000E-001  0.000000000000000E+000
    </AT>
    <BG type="real" size="9" columns="3">
-1.000000000000000E+000 -1.000000000000000E+000  1.000000000000000E+000 
 1.000000000000000E+000  1.000000000000000E+000  1.000000000000000E+000 
-1.000000000000000E+000  1.000000000000000E+000 -1.000000000000000E+000
    </BG>
    <UNIT_CELL_VOLUME_AU type="real" size="1">
 2.894062500000000E+002
    </UNIT_CELL_VOLUME_AU>
    <TYPE_NAME.1 type="character" size="1" len="3">
Al 
    </TYPE_NAME.1>
    <MASS.1 type="real" size="1">
 2.698000000000000E+001
    </MASS.1>
    <TYPE_NAME.2 type="character" size="1" len="3">
As 
    </TYPE_NAME.2>
    <MASS.2 type="real" size="1">
 7.492000000000000E+001
    </MASS.2>
    <ATOM.1 SPECIES="Al " INDEX="1" TAU="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000"/>
    <ATOM.2 SPECIES="As " INDEX="2" TAU="2.500000000000000E-001 2.500000000000000E-001 2.500000000000000E-001"/>
    <NUMBER_OF_Q type="integer" size="1">
         4
    </NUMBER_OF_Q>
  </GEOMETRY_INFO>
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    </Q_POINT>
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 2.369992242791837E-001, 0.000000000000000E+000
 3.075742803101074E-002, 0.000000000000000E+000
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</Root>