mirror of https://gitlab.com/QEF/q-e.git
521 lines
21 KiB
XML
521 lines
21 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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2
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2
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2
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1
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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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</BG>
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Al
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2.698000000000000E+001
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As
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7.492000000000000E+001
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2.500000000000000E-001 2.500000000000000E-001 2.500000000000000E-001
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2.320283481680542E-001,-0.000000000000000E+000
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2.547051669554337E-002,-0.000000000000000E+000
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-2.547051669554337E-002,-0.000000000000000E+000
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2.547051669554337E-002,-0.000000000000000E+000
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2.320283481680542E-001,-0.000000000000000E+000
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</PHI.1.1>
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-1.650864885209992E-001, 5.849060175274917E-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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-1.650864885209992E-001, 5.849060175274917E-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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-1.650864885209992E-001, 5.849060175274917E-002
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</PHI.1.2>
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-1.650864885209992E-001,-5.849060175274917E-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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-1.650864885209992E-001,-5.849060175274917E-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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-1.650864885209992E-001,-5.849060175274917E-002
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</PHI.2.1>
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2.311421309123659E-001,-0.000000000000000E+000
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-2.106429163021847E-002,-0.000000000000000E+000
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2.311421309123659E-001,-0.000000000000000E+000
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2.106429163021853E-002,-0.000000000000000E+000
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2.106429163021853E-002,-0.000000000000000E+000
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2.311421309123659E-001,-0.000000000000000E+000
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</PHI.2.2>
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-2.500000000000000E-001 -2.500000000000000E-001 2.500000000000000E-001
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2.320283481680542E-001, 0.000000000000000E+000
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2.547051669554330E-002, 0.000000000000000E+000
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2.547051669554333E-002, 0.000000000000000E+000
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2.320283481680542E-001, 0.000000000000000E+000
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2.320283481680542E-001, 0.000000000000000E+000
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-1.650864885209992E-001,-5.849060175274917E-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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-2.947020683211826E-002, 4.600710449457696E-002
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-1.650864885209992E-001,-5.849060175274917E-002
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-1.650864885209992E-001, 5.849060175274917E-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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-2.947020683211826E-002,-4.600710449457696E-002
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-1.650864885209992E-001, 5.849060175274917E-002
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2.311421309123659E-001, 0.000000000000000E+000
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2.106429163021846E-002, 0.000000000000000E+000
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2.106429163021849E-002, 0.000000000000000E+000
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2.311421309123659E-001, 0.000000000000000E+000
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-2.106429163021854E-002, 0.000000000000000E+000
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2.311421309123659E-001, 0.000000000000000E+000
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</PHI.2.2>
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<Q_POINT type="real" size="3" columns="3">
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2.500000000000000E-001 2.500000000000000E-001 -2.500000000000000E-001
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</Q_POINT>
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2.320283481680542E-001,-0.000000000000000E+000
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2.547051669554330E-002,-0.000000000000000E+000
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2.547051669554333E-002,-0.000000000000000E+000
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2.320283481680542E-001,-0.000000000000000E+000
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2.320283481680542E-001,-0.000000000000000E+000
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-1.650864885209992E-001, 5.849060175274917E-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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-1.650864885209992E-001, 5.849060175274917E-002
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-1.650864885209992E-001, 5.849060175274917E-002
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-1.650864885209992E-001,-5.849060175274917E-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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-1.650864885209992E-001,-5.849060175274917E-002
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-2.947020683211826E-002, 4.600710449457696E-002
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-1.650864885209992E-001,-5.849060175274917E-002
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</PHI.2.1>
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2.311421309123659E-001,-0.000000000000000E+000
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2.106429163021846E-002,-0.000000000000000E+000
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-2.106429163021854E-002,-0.000000000000000E+000
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2.106429163021849E-002,-0.000000000000000E+000
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2.311421309123659E-001,-0.000000000000000E+000
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-2.106429163021854E-002,-0.000000000000000E+000
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-2.106429163021854E-002,-0.000000000000000E+000
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2.311421309123659E-001,-0.000000000000000E+000
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</PHI.2.2>
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</DYNAMICAL_MAT_.8>
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<FREQUENCIES_THZ_CMM1>
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1.761214211355973E+000 5.874778248610821E+001
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</OMEGA.1>
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<DISPLACEMENT.1 type="complex" size="6">
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3.781275513386309E-001, 6.926925738715532E-002
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-1.761681322564868E-001, 3.370353895316650E-002
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-5.542956835951180E-001,-3.556571843398901E-002
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3.907039695869592E-001, 4.596381480656146E-002
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-1.777041959885950E-001, 4.596381480656148E-002
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-5.684081655755544E-001, 0.000000000000000E+000
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</DISPLACEMENT.1>
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1.761214211355980E+000 5.874778248610843E+001
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</OMEGA.2>
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<DISPLACEMENT.2 type="complex" size="6">
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3.632264151710800E-001, 2.143055201861773E-001
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4.938407262839346E-001, 2.226862309692011E-001
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1.306143111128545E-001, 8.380710783023977E-003
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3.849899845628844E-001, 1.950593616562361E-001
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5.189297628704530E-001, 1.950593616562361E-001
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1.339397783075688E-001, 0.000000000000000E+000
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</DISPLACEMENT.2>
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<OMEGA.3 type="real" size="2" columns="2">
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4.534094936074109E+000 1.512411274894083E+002
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</OMEGA.3>
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<DISPLACEMENT.3 type="complex" size="6">
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2.045767507229954E-001, 2.900699360886098E-001
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-2.045767507229956E-001,-2.900699360886099E-001
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2.045767507229957E-001, 2.900699360886098E-001
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4.553472505401834E-001, 1.114994799557255E-017
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-4.553472505401833E-001, 3.442373030019205E-018
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4.553472505401835E-001, 0.000000000000000E+000
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</DISPLACEMENT.3>
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<OMEGA.4 type="real" size="2" columns="2">
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|
1.100484440922669E+001 3.670820968160143E+002
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</OMEGA.4>
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<DISPLACEMENT.4 type="complex" size="6">
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2.373952398192515E-001, 1.007386187738306E-001
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-5.098098589161117E-001, 5.279509884291435E-002
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-7.472050987353622E-001,-4.794351993091469E-002
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-8.563753855362376E-002,-3.002784589158264E-002
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1.778435862998152E-001,-3.002784589158269E-002
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2.634811248534383E-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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|
1.100484440922669E+001 3.670820968160144E+002
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</OMEGA.5>
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<DISPLACEMENT.5 type="complex" size="6">
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6.549725884094998E-001,-3.125928485394153E-001
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4.748046958577961E-001,-3.241531055051167E-001
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-1.801678925517034E-001,-1.156025696570221E-002
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-2.229673413832811E-001, 1.245336182627072E-001
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-1.594361381402356E-001, 1.245336182627073E-001
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6.353120324304569E-002, 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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1.213660387704309E+001 4.048335291024263E+002
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</OMEGA.6>
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<DISPLACEMENT.6 type="complex" size="6">
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-3.203705447455528E-001,-4.542542743033690E-001
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3.203705447455522E-001, 4.542542743033696E-001
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-3.203705447455540E-001,-4.542542743033695E-001
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1.560419868813846E-001,-1.770403600807213E-016
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-1.560419868813844E-001,-1.416322880645770E-016
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1.560419868813850E-001, 0.000000000000000E+000
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</DISPLACEMENT.6>
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</FREQUENCIES_THZ_CMM1>
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|
</Root>
|
|
|