File: alas.dyn2.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>
    <NUMBER_OF_TYPES type="integer" size="1">
         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">
         8
    </NUMBER_OF_Q>
  </GEOMETRY_INFO>
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 2.106429163021849E-002, 0.000000000000000E+000
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 2.106429163021854E-002, 0.000000000000000E+000
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 2.106429163021857E-002, 0.000000000000000E+000
 2.311421309123659E-001, 0.000000000000000E+000
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 2.320283481680542E-001,-0.000000000000000E+000
 2.547051669554333E-002,-0.000000000000000E+000
 2.547051669554333E-002,-0.000000000000000E+000
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 2.320283481680542E-001,-0.000000000000000E+000
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 2.106429163021854E-002,-0.000000000000000E+000
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-2.947020683211826E-002,-4.600710449457696E-002
-1.650864885209992E-001, 5.849060175274917E-002
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 2.311421309123659E-001, 0.000000000000000E+000
 2.106429163021846E-002, 0.000000000000000E+000
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 2.106429163021849E-002, 0.000000000000000E+000
 2.311421309123659E-001, 0.000000000000000E+000
-2.106429163021854E-002, 0.000000000000000E+000
-2.106429163021854E-002, 0.000000000000000E+000
-2.106429163021854E-002, 0.000000000000000E+000
 2.311421309123659E-001, 0.000000000000000E+000
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 2.320283481680542E-001,-0.000000000000000E+000
 2.547051669554330E-002,-0.000000000000000E+000
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 2.947020683211828E-002, 4.600710449457696E-002
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 2.947020683211828E-002, 4.600710449457696E-002
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 2.947020683211828E-002,-4.600710449457696E-002
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 2.947020683211828E-002,-4.600710449457696E-002
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 2.106429163021846E-002,-0.000000000000000E+000
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 2.106429163021849E-002,-0.000000000000000E+000
 2.311421309123659E-001,-0.000000000000000E+000
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 2.311421309123659E-001,-0.000000000000000E+000
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 1.761214211355973E+000  5.874778248610821E+001
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 3.781275513386309E-001, 6.926925738715532E-002
-1.761681322564868E-001, 3.370353895316650E-002
-5.542956835951180E-001,-3.556571843398901E-002
 3.907039695869592E-001, 4.596381480656146E-002
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 1.761214211355980E+000  5.874778248610843E+001
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 3.632264151710800E-001, 2.143055201861773E-001
 4.938407262839346E-001, 2.226862309692011E-001
 1.306143111128545E-001, 8.380710783023977E-003
 3.849899845628844E-001, 1.950593616562361E-001
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 1.339397783075688E-001, 0.000000000000000E+000
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 4.534094936074109E+000  1.512411274894083E+002
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 2.045767507229954E-001, 2.900699360886098E-001
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 2.045767507229957E-001, 2.900699360886098E-001
 4.553472505401834E-001, 1.114994799557255E-017
-4.553472505401833E-001, 3.442373030019205E-018
 4.553472505401835E-001, 0.000000000000000E+000
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 1.100484440922669E+001  3.670820968160143E+002
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 2.373952398192515E-001, 1.007386187738306E-001
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 6.549725884094998E-001,-3.125928485394153E-001
 4.748046958577961E-001,-3.241531055051167E-001
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 6.353120324304569E-002, 0.000000000000000E+000
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 1.213660387704309E+001  4.048335291024263E+002
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-3.203705447455528E-001,-4.542542743033690E-001
 3.203705447455522E-001, 4.542542743033696E-001
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 1.560419868813846E-001,-1.770403600807213E-016
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 1.560419868813850E-001, 0.000000000000000E+000
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</Root>