mirror of https://gitlab.com/QEF/q-e.git
325 lines
13 KiB
XML
325 lines
13 KiB
XML
<?xml version="1.0"?>
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<?iotk version="1.2.0"?>
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<?iotk file_version="1.0"?>
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<?iotk binary="F"?>
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<?iotk qe_syntax="F"?>
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<Root>
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<GEOMETRY_INFO>
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<NUMBER_OF_TYPES type="integer" size="1">
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2
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</NUMBER_OF_TYPES>
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<NUMBER_OF_ATOMS type="integer" size="1">
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2
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</NUMBER_OF_ATOMS>
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<BRAVAIS_LATTICE_INDEX type="integer" size="1">
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2
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</BRAVAIS_LATTICE_INDEX>
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<SPIN_COMPONENTS type="integer" size="1">
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1
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</SPIN_COMPONENTS>
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<CELL_DIMENSIONS type="real" size="6">
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1.050000000000000E+001
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0.000000000000000E+000
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0.000000000000000E+000
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0.000000000000000E+000
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0.000000000000000E+000
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0.000000000000000E+000
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</CELL_DIMENSIONS>
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<AT type="real" size="9" columns="3">
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-5.000000000000000E-001 0.000000000000000E+000 5.000000000000000E-001
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0.000000000000000E+000 5.000000000000000E-001 5.000000000000000E-001
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-5.000000000000000E-001 5.000000000000000E-001 0.000000000000000E+000
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</AT>
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<BG type="real" size="9" columns="3">
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-1.000000000000000E+000 -1.000000000000000E+000 1.000000000000000E+000
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1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000
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-1.000000000000000E+000 1.000000000000000E+000 -1.000000000000000E+000
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</BG>
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<UNIT_CELL_VOLUME_AU type="real" size="1">
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2.894062500000000E+002
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</UNIT_CELL_VOLUME_AU>
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<TYPE_NAME.1 type="character" size="1" len="3">
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Al
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</TYPE_NAME.1>
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<MASS.1 type="real" size="1">
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2.698000000000000E+001
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</MASS.1>
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<TYPE_NAME.2 type="character" size="1" len="3">
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As
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</TYPE_NAME.2>
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<MASS.2 type="real" size="1">
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7.492000000000000E+001
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</MASS.2>
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<ATOM.1 SPECIES="Al " INDEX="1" TAU="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000"/>
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<ATOM.2 SPECIES="As " INDEX="2" TAU="2.500000000000000E-001 2.500000000000000E-001 2.500000000000000E-001"/>
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<NUMBER_OF_Q type="integer" size="1">
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4
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</NUMBER_OF_Q>
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</GEOMETRY_INFO>
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<DYNAMICAL_MAT_.1>
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<Q_POINT type="real" size="3" columns="3">
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5.000000000000000E-001 -5.000000000000000E-001 5.000000000000000E-001
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</Q_POINT>
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<PHI.1.1 type="complex" size="9">
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2.369992242791837E-001, 0.000000000000000E+000
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-3.075742803101073E-002, 0.000000000000000E+000
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3.075742803101075E-002, 0.000000000000000E+000
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-3.075742803101073E-002, 0.000000000000000E+000
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2.369992242791837E-001, 0.000000000000000E+000
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-3.075742803101075E-002, 0.000000000000000E+000
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3.075742803101073E-002, 0.000000000000000E+000
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-3.075742803101077E-002, 0.000000000000000E+000
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2.369992242791837E-001, 0.000000000000000E+000
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</PHI.1.1>
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<PHI.1.2 type="complex" size="9">
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-1.093201193384682E-001, 0.000000000000000E+000
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-8.030738981433311E-002, 0.000000000000000E+000
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8.030738981433311E-002, 0.000000000000000E+000
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-8.030738981433311E-002, 0.000000000000000E+000
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-1.093201193384682E-001, 0.000000000000000E+000
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-8.030738981433311E-002, 0.000000000000000E+000
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8.030738981433311E-002, 0.000000000000000E+000
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-8.030738981433314E-002, 0.000000000000000E+000
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-1.093201193384682E-001, 0.000000000000000E+000
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</PHI.1.2>
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<PHI.2.1 type="complex" size="9">
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-1.093201193384682E-001, 0.000000000000000E+000
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-8.030738981433315E-002, 0.000000000000000E+000
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8.030738981433315E-002, 0.000000000000000E+000
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-8.030738981433315E-002, 0.000000000000000E+000
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-1.093201193384682E-001, 0.000000000000000E+000
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-8.030738981433315E-002, 0.000000000000000E+000
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8.030738981433314E-002, 0.000000000000000E+000
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-8.030738981433314E-002, 0.000000000000000E+000
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-1.093201193384682E-001, 0.000000000000000E+000
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</PHI.2.1>
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<PHI.2.2 type="complex" size="9">
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2.318146196191589E-001, 0.000000000000000E+000
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-2.363500039756541E-002, 0.000000000000000E+000
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2.363500039756541E-002, 0.000000000000000E+000
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-2.363500039756541E-002, 0.000000000000000E+000
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2.318146196191589E-001, 0.000000000000000E+000
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-2.363500039756541E-002, 0.000000000000000E+000
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2.363500039756541E-002, 0.000000000000000E+000
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-2.363500039756541E-002, 0.000000000000000E+000
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2.318146196191589E-001, 0.000000000000000E+000
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</PHI.2.2>
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</DYNAMICAL_MAT_.1>
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<DYNAMICAL_MAT_.2>
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<Q_POINT type="real" size="3" columns="3">
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-5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001
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</Q_POINT>
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<PHI.1.1 type="complex" size="9">
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2.369992242791837E-001, 0.000000000000000E+000
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3.075742803101074E-002, 0.000000000000000E+000
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3.075742803101074E-002, 0.000000000000000E+000
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3.075742803101077E-002, 0.000000000000000E+000
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2.369992242791837E-001, 0.000000000000000E+000
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3.075742803101074E-002, 0.000000000000000E+000
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3.075742803101074E-002, 0.000000000000000E+000
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3.075742803101071E-002, 0.000000000000000E+000
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2.369992242791838E-001, 0.000000000000000E+000
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</PHI.1.1>
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<PHI.1.2 type="complex" size="9">
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1.093201193384682E-001,-1.338785342302617E-017
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-8.030738981433312E-002, 9.834818788400183E-018
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-8.030738981433312E-002, 9.834818788400181E-018
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-8.030738981433312E-002, 9.834818788400183E-018
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1.093201193384682E-001,-1.338785342302617E-017
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-8.030738981433312E-002, 9.834818788400180E-018
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-8.030738981433312E-002, 9.834818788400181E-018
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-8.030738981433311E-002, 9.834818788400178E-018
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1.093201193384682E-001,-1.338785342302617E-017
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</PHI.1.2>
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<PHI.2.1 type="complex" size="9">
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1.093201193384682E-001, 1.338785342302618E-017
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-8.030738981433314E-002,-9.834818788400186E-018
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-8.030738981433314E-002,-9.834818788400181E-018
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-8.030738981433314E-002,-9.834818788400184E-018
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1.093201193384682E-001, 1.338785342302618E-017
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-8.030738981433315E-002,-9.834818788400184E-018
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-8.030738981433316E-002,-9.834818788400181E-018
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-8.030738981433316E-002,-9.834818788400183E-018
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1.093201193384682E-001, 1.338785342302618E-017
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</PHI.2.1>
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<PHI.2.2 type="complex" size="9">
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2.318146196191589E-001, 0.000000000000000E+000
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2.363500039756541E-002, 0.000000000000000E+000
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2.363500039756541E-002, 0.000000000000000E+000
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2.363500039756541E-002, 0.000000000000000E+000
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2.318146196191589E-001, 0.000000000000000E+000
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2.363500039756541E-002, 0.000000000000000E+000
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2.363500039756541E-002, 0.000000000000000E+000
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2.363500039756541E-002, 0.000000000000000E+000
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2.318146196191588E-001, 0.000000000000000E+000
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</PHI.2.2>
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</DYNAMICAL_MAT_.2>
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<DYNAMICAL_MAT_.3>
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<Q_POINT type="real" size="3" columns="3">
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-5.000000000000000E-001 5.000000000000000E-001 5.000000000000000E-001
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</Q_POINT>
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<PHI.1.1 type="complex" size="9">
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2.369992242791837E-001, 0.000000000000000E+000
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-3.075742803101073E-002, 0.000000000000000E+000
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-3.075742803101078E-002, 0.000000000000000E+000
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-3.075742803101075E-002, 0.000000000000000E+000
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2.369992242791837E-001, 0.000000000000000E+000
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3.075742803101075E-002, 0.000000000000000E+000
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-3.075742803101073E-002, 0.000000000000000E+000
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3.075742803101078E-002, 0.000000000000000E+000
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2.369992242791837E-001, 0.000000000000000E+000
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</PHI.1.1>
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<PHI.1.2 type="complex" size="9">
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-1.093201193384682E-001, 0.000000000000000E+000
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-8.030738981433311E-002, 0.000000000000000E+000
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-8.030738981433312E-002, 0.000000000000000E+000
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-8.030738981433311E-002, 0.000000000000000E+000
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-1.093201193384682E-001, 0.000000000000000E+000
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8.030738981433311E-002, 0.000000000000000E+000
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-8.030738981433312E-002, 0.000000000000000E+000
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8.030738981433312E-002, 0.000000000000000E+000
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-1.093201193384682E-001, 0.000000000000000E+000
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</PHI.1.2>
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<PHI.2.1 type="complex" size="9">
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-1.093201193384682E-001, 0.000000000000000E+000
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-8.030738981433315E-002, 0.000000000000000E+000
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-1.093201193384682E-001, 0.000000000000000E+000
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8.030738981433315E-002, 0.000000000000000E+000
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8.030738981433314E-002, 0.000000000000000E+000
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-1.093201193384682E-001, 0.000000000000000E+000
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</PHI.2.1>
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<PHI.2.2 type="complex" size="9">
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2.318146196191588E-001, 0.000000000000000E+000
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-2.363500039756547E-002, 0.000000000000000E+000
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-2.363500039756547E-002, 0.000000000000000E+000
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-2.363500039756547E-002, 0.000000000000000E+000
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2.318146196191588E-001, 0.000000000000000E+000
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2.363500039756547E-002, 0.000000000000000E+000
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-2.363500039756547E-002, 0.000000000000000E+000
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2.363500039756547E-002, 0.000000000000000E+000
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2.318146196191588E-001, 0.000000000000000E+000
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</PHI.2.2>
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</DYNAMICAL_MAT_.3>
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<DYNAMICAL_MAT_.4>
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<Q_POINT type="real" size="3" columns="3">
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5.000000000000000E-001 5.000000000000000E-001 -5.000000000000000E-001
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</Q_POINT>
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<PHI.1.1 type="complex" size="9">
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2.369992242791837E-001, 0.000000000000000E+000
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3.075742803101074E-002, 0.000000000000000E+000
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-3.075742803101071E-002, 0.000000000000000E+000
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3.075742803101077E-002, 0.000000000000000E+000
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2.369992242791837E-001, 0.000000000000000E+000
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-3.075742803101075E-002, 0.000000000000000E+000
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-3.075742803101071E-002, 0.000000000000000E+000
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-3.075742803101075E-002, 0.000000000000000E+000
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2.369992242791837E-001, 0.000000000000000E+000
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</PHI.1.1>
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<PHI.1.2 type="complex" size="9">
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-1.093201193384682E-001, 0.000000000000000E+000
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8.030738981433312E-002, 0.000000000000000E+000
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-8.030738981433312E-002, 0.000000000000000E+000
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8.030738981433311E-002, 0.000000000000000E+000
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-8.030738981433312E-002, 0.000000000000000E+000
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-1.093201193384682E-001, 0.000000000000000E+000
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</PHI.1.2>
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-1.093201193384682E-001, 0.000000000000000E+000
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8.030738981433314E-002, 0.000000000000000E+000
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8.030738981433314E-002, 0.000000000000000E+000
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-1.093201193384682E-001, 0.000000000000000E+000
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</PHI.2.1>
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2.318146196191589E-001, 0.000000000000000E+000
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2.363500039756541E-002, 0.000000000000000E+000
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2.363500039756541E-002, 0.000000000000000E+000
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2.318146196191589E-001, 0.000000000000000E+000
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-2.363500039756541E-002, 0.000000000000000E+000
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2.318146196191588E-001, 0.000000000000000E+000
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</PHI.2.2>
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</DYNAMICAL_MAT_.4>
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<FREQUENCIES_THZ_CMM1>
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<OMEGA.1 type="real" size="2" columns="2">
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2.016390426289904E+000 6.725954481116079E+001
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</OMEGA.1>
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<DISPLACEMENT.1 type="complex" size="6">
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2.085160352777006E-001,-0.000000000000000E+000
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-3.516530616398665E-001, 0.000000000000000E+000
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2.166272211109572E-001,-0.000000000000000E+000
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-3.653322174323499E-001, 0.000000000000000E+000
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-5.819594385433065E-001, 0.000000000000000E+000
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2.016390426289925E+000 6.725954481116148E+001
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</OMEGA.2>
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-5.264407686962003E-001, 0.000000000000000E+000
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-4.438005679950009E-001, 0.000000000000000E+000
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8.264020070119893E-002, 0.000000000000000E+000
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8.585486965599844E-002, 0.000000000000000E+000
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6.494357166197736E+000 2.166284372036382E+002
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</OMEGA.3>
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<DISPLACEMENT.3 type="complex" size="6">
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-1.416472386473225E-001, 0.000000000000000E+000
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1.416472386473229E-001, 0.000000000000000E+000
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5.597047374437008E-001, 0.000000000000000E+000
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5.597047374437008E-001, 0.000000000000000E+000
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1.094087231433378E+001 3.649482174209260E+002
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</OMEGA.4>
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<DISPLACEMENT.4 type="complex" size="6">
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5.213445649716091E-001, 0.000000000000000E+000
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-2.317876152010827E-001, 0.000000000000000E+000
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2.610608882758884E-001, 0.000000000000000E+000
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</DISPLACEMENT.4>
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1.094087231433378E+001 3.649482174209260E+002
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</OMEGA.5>
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<DISPLACEMENT.5 type="complex" size="6">
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5.686437089892401E-001,-0.000000000000000E+000
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7.358194918849804E-001, 0.000000000000000E+000
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1.671757828957404E-001, 0.000000000000000E+000
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</DISPLACEMENT.5>
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1.155169366237004E+001 3.853230244494691E+002
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</OMEGA.6>
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<DISPLACEMENT.6 type="complex" size="6">
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-5.749673965524036E-001, 0.000000000000000E+000
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5.749673965524040E-001,-0.000000000000000E+000
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5.240063201035075E-002, 0.000000000000000E+000
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</DISPLACEMENT.6>
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</FREQUENCIES_THZ_CMM1>
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</Root>
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