mirror of https://gitlab.com/QEF/q-e.git
96 lines
3.3 KiB
XML
96 lines
3.3 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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1
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</NUMBER_OF_TYPES>
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<NUMBER_OF_ATOMS type="integer" size="1">
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1
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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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9.270000000000000E+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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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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1.991494957500000E+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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Pb
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</TYPE_NAME.1>
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<MASS.1 type="real" size="1">
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2.072000000000000E+002
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</MASS.1>
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<ATOM.1 SPECIES="Pb " INDEX="1" TAU="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000"/>
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<NUMBER_OF_Q type="integer" size="1">
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1
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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 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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3.176347594300455E-003, 0.000000000000000E+000
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2.168404344971009E-019, 0.000000000000000E+000
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-8.673617379884035E-019, 0.000000000000000E+000
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2.168404344971009E-019, 0.000000000000000E+000
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3.176347594300455E-003, 0.000000000000000E+000
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2.168404344971009E-019, 0.000000000000000E+000
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-6.505213034913027E-019, 0.000000000000000E+000
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6.505213034913027E-019, 0.000000000000000E+000
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3.176347594300455E-003, 0.000000000000000E+000
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</PHI.1.1>
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</DYNAMICAL_MAT_.1>
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<FREQUENCIES_THZ_CMM1>
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<OMEGA.1 type="real" size="2" columns="2">
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4.266572386374136E-001 1.423175357658309E+001
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</OMEGA.1>
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<DISPLACEMENT.1 type="complex" size="3">
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-1.334704875391905E-001, 0.000000000000000E+000
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8.580131329148690E-001, 0.000000000000000E+000
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-4.959829560596435E-001, 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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4.266572386374139E-001 1.423175357658310E+001
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</OMEGA.2>
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<DISPLACEMENT.2 type="complex" size="3">
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-5.858673771919387E-001, 0.000000000000000E+000
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-4.719600759376365E-001, 0.000000000000000E+000
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-6.587967084489561E-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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4.266572386374142E-001 1.423175357658311E+001
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</OMEGA.3>
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<DISPLACEMENT.3 type="complex" size="3">
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-7.993403813759753E-001, 0.000000000000000E+000
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2.026503157326716E-001, 0.000000000000000E+000
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5.656746452115023E-001, 0.000000000000000E+000
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</DISPLACEMENT.3>
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</FREQUENCIES_THZ_CMM1>
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</Root>
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