mirror of https://gitlab.com/QEF/q-e.git
276 lines
11 KiB
XML
276 lines
11 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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3
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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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0.000000000000000E+000 -1.000000000000000E+000 0.000000000000000E+000
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</Q_POINT>
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<PHI.1.1 type="complex" size="9">
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1.868867118409064E-001, 0.000000000000000E+000
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0.000000000000000E+000, 0.000000000000000E+000
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-5.551115123125783E-017, 0.000000000000000E+000
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0.000000000000000E+000, 0.000000000000000E+000
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3.387642230476698E-001, 0.000000000000000E+000
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0.000000000000000E+000, 0.000000000000000E+000
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-5.551115123125783E-017, 0.000000000000000E+000
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0.000000000000000E+000, 0.000000000000000E+000
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1.868867118409064E-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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-1.387778780781446E-017,-2.430379873026531E-033
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-1.387778780781446E-017,-6.511080379930467E-034
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-1.687958729045050E-001, 1.033576627308927E-017
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-1.387778780781446E-017, 1.192639397618476E-034
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-1.387778780781446E-017,-3.200751850781425E-033
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1.387778780781446E-017, 1.192639397618476E-034
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-1.687958729045050E-001, 1.033576627308927E-017
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1.387778780781446E-017, 8.896359175167420E-034
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-1.387778780781446E-017,-3.200751850781425E-033
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</PHI.1.2>
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<PHI.2.1 type="complex" size="9">
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1.387778780781446E-017,-9.464350232066722E-034
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0.000000000000000E+000,-5.943089323031165E-034
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-1.687958729045050E-001,-1.033576627308927E-017
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0.000000000000000E+000,-5.943089323031165E-034
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-1.387778780781446E-017, 2.135052887812905E-033
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0.000000000000000E+000, 9.464350232066722E-034
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-1.687958729045050E-001,-1.033576627308927E-017
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-2.081668171172169E-017, 9.464350232066722E-034
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2.081668171172169E-017,-2.487178978716461E-033
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</PHI.2.1>
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<PHI.2.2 type="complex" size="9">
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2.201535692662633E-001, 0.000000000000000E+000
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2.775557561562891E-017, 0.000000000000000E+000
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0.000000000000000E+000, 0.000000000000000E+000
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1.387778780781446E-017, 0.000000000000000E+000
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2.719198302535880E-001, 0.000000000000000E+000
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-1.387778780781446E-017, 0.000000000000000E+000
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2.775557561562891E-017, 0.000000000000000E+000
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0.000000000000000E+000, 0.000000000000000E+000
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2.201535692662633E-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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0.000000000000000E+000 0.000000000000000E+000 -1.000000000000000E+000
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</Q_POINT>
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<PHI.1.1 type="complex" size="9">
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1.868867118409063E-001, 0.000000000000000E+000
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-4.163336342344337E-017, 0.000000000000000E+000
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-6.938893903907228E-017, 0.000000000000000E+000
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-5.551115123125783E-017, 0.000000000000000E+000
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1.868867118409064E-001, 0.000000000000000E+000
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0.000000000000000E+000, 0.000000000000000E+000
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-5.551115123125783E-017, 0.000000000000000E+000
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-2.775557561562891E-017, 0.000000000000000E+000
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3.387642230476697E-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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0.000000000000000E+000,-1.540743955509789E-033
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-1.687958729045050E-001, 1.033576627308928E-017
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0.000000000000000E+000, 0.000000000000000E+000
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-1.687958729045050E-001, 1.033576627308927E-017
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0.000000000000000E+000,-3.081487911019577E-033
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0.000000000000000E+000, 0.000000000000000E+000
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0.000000000000000E+000, 0.000000000000000E+000
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0.000000000000000E+000, 7.703719777548943E-034
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0.000000000000000E+000,-3.081487911019577E-033
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</PHI.1.2>
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<PHI.2.1 type="complex" size="9">
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-1.387778780781446E-017,-1.540743955509789E-033
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-1.687958729045050E-001,-1.033576627308927E-017
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1.387778780781446E-017,-7.703719777548943E-034
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-1.687958729045050E-001,-1.033576627308927E-017
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-4.163336342344337E-017,-3.081487911019577E-033
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4.163336342344337E-017, 1.540743955509789E-033
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-1.387778780781446E-017,-7.703719777548943E-034
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1.387778780781446E-017, 7.703719777548943E-034
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1.387778780781446E-017, 3.081487911019577E-033
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</PHI.2.1>
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<PHI.2.2 type="complex" size="9">
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2.201535692662633E-001, 0.000000000000000E+000
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4.163336342344337E-017, 0.000000000000000E+000
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-1.387778780781446E-017, 0.000000000000000E+000
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4.163336342344337E-017, 0.000000000000000E+000
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2.201535692662633E-001, 0.000000000000000E+000
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-1.387778780781446E-017, 0.000000000000000E+000
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4.163336342344337E-017, 0.000000000000000E+000
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4.163336342344337E-017, 0.000000000000000E+000
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2.719198302535879E-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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-1.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
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</Q_POINT>
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<PHI.1.1 type="complex" size="9">
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3.387642230476697E-001, 0.000000000000000E+000
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5.551115123125783E-017, 0.000000000000000E+000
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-8.326672684688674E-017, 0.000000000000000E+000
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0.000000000000000E+000, 0.000000000000000E+000
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1.868867118409064E-001, 0.000000000000000E+000
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0.000000000000000E+000, 0.000000000000000E+000
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-5.551115123125783E-017, 0.000000000000000E+000
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0.000000000000000E+000, 0.000000000000000E+000
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1.868867118409064E-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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6.938893903907228E-018,-2.815565861903978E-033
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6.938893903907228E-018, 5.044499286392948E-034
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6.938893903907228E-018,-5.044499286392948E-034
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6.938893903907228E-018, 5.044499286392948E-034
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6.938893903907228E-018,-1.274821906394189E-033
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-1.687958729045050E-001, 1.033576627308927E-017
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0.000000000000000E+000,-1.192639397618476E-034
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-1.687958729045050E-001, 1.033576627308927E-017
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0.000000000000000E+000,-1.660007895271636E-033
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</PHI.1.2>
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<PHI.2.1 type="complex" size="9">
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-1.387778780781446E-017, 2.905424865567800E-033
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0.000000000000000E+000, 1.760630454517778E-034
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0.000000000000000E+000,-1.760630454517778E-034
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0.000000000000000E+000, 5.612490343292250E-034
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1.387778780781446E-017, 2.091229434256693E-034
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-1.687958729045050E-001,-1.033576627308927E-017
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-6.938893903907228E-018,-9.464350232066722E-034
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-1.687958729045050E-001,-1.033576627308927E-017
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2.081668171172169E-017,-9.464350232066722E-034
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</PHI.2.1>
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<PHI.2.2 type="complex" size="9">
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2.719198302535880E-001, 0.000000000000000E+000
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1.387778780781446E-017, 0.000000000000000E+000
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-1.387778780781446E-017, 0.000000000000000E+000
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2.775557561562891E-017, 0.000000000000000E+000
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2.201535692662633E-001, 0.000000000000000E+000
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2.775557561562891E-017, 0.000000000000000E+000
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2.775557561562891E-017, 0.000000000000000E+000
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0.000000000000000E+000, 0.000000000000000E+000
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2.201535692662633E-001, 0.000000000000000E+000
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</PHI.2.2>
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</DYNAMICAL_MAT_.3>
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<FREQUENCIES_THZ_CMM1>
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<OMEGA.1 type="real" size="2" columns="2">
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2.844806952505448E+000 9.489254571258918E+001
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</OMEGA.1>
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<DISPLACEMENT.1 type="complex" size="6">
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-1.981831839223874E-002, 0.000000000000000E+000
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-3.474982771088603E-016, 0.000000000000000E+000
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-7.074513258022169E-001, 0.000000000000000E+000
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-7.062071016811967E-001, 0.000000000000000E+000
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-4.260932843237600E-017, 0.000000000000000E+000
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-1.978346308999805E-002, 0.000000000000000E+000
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</DISPLACEMENT.1>
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<OMEGA.2 type="real" size="2" columns="2">
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2.844806952505455E+000 9.489254571258945E+001
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</OMEGA.2>
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<DISPLACEMENT.2 type="complex" size="6">
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-7.074513258022169E-001, 0.000000000000000E+000
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-5.752842510964587E-017, 0.000000000000000E+000
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1.981831839223920E-002, 0.000000000000000E+000
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1.978346308999799E-002, 0.000000000000000E+000
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-1.935258493613828E-016, 0.000000000000000E+000
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-7.062071016811968E-001, 0.000000000000000E+000
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</DISPLACEMENT.2>
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6.564951751176352E+000 2.189832190900664E+002
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</OMEGA.3>
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1.062322053944433E-016,-0.000000000000000E+000
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2.392082588657979E-016,-0.000000000000000E+000
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9.710006695428929E-016,-0.000000000000000E+000
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1.070797774882143E-016,-0.000000000000000E+000
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1.000000000000000E+000,-0.000000000000000E+000
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-3.097824190389587E-016, 0.000000000000000E+000
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</DISPLACEMENT.3>
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1.044292753673781E+001 3.483385675011814E+002
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</OMEGA.4>
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<DISPLACEMENT.4 type="complex" size="6">
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8.931469985274249E-001, 0.000000000000000E+000
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1.064878554565629E-001, 0.000000000000000E+000
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5.918571905814131E-017, 0.000000000000000E+000
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-3.222045017672046E-001, 0.000000000000000E+000
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</DISPLACEMENT.4>
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<OMEGA.5 type="real" size="2" columns="2">
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1.044292753673781E+001 3.483385675011814E+002
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</OMEGA.5>
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<DISPLACEMENT.5 type="complex" size="6">
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-2.951830528717085E-001, 0.000000000000000E+000
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-4.951249944286126E-016, 0.000000000000000E+000
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-8.931469985274249E-001, 0.000000000000000E+000
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3.222045017672045E-001, 0.000000000000000E+000
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6.166337351322337E-016, 0.000000000000000E+000
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1.064878554565627E-001, 0.000000000000000E+000
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</DISPLACEMENT.5>
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<OMEGA.6 type="real" size="2" columns="2">
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1.221062177488808E+001 4.073025004147396E+002
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</OMEGA.6>
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<DISPLACEMENT.6 type="complex" size="6">
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8.651271127253025E-017, 0.000000000000000E+000
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-1.000000000000000E+000, 0.000000000000000E+000
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4.032153855703006E-016, 0.000000000000000E+000
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-6.410720958725419E-017, 0.000000000000000E+000
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6.037822447525983E-017, 0.000000000000000E+000
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2.185171458528911E-018, 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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