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quantum-espresso/PHonon/examples/GRID_example/reference_3/alas.dyn1.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">
1
</NUMBER_OF_Q>
</GEOMETRY_INFO>
<DIELECTRIC_PROPERTIES>
<EPSILON type="real" size="9" columns="3">
1.374421609785343E+001 2.664535259100376E-015 4.440892098500626E-015
-4.440892098500626E-015 1.374421609785343E+001 -2.664535259100376E-015
6.217248937900877E-015 1.776356839400250E-015 1.374421609785343E+001
</EPSILON>
<ZSTAR>
<Z_AT_.1 type="real" size="9" columns="3">
1.882645103586941E+000 -3.330669073875470E-016 -5.551115123125783E-016
-1.110223024625157E-016 1.882645103586940E+000 5.551115123125783E-016
-4.440892098500626E-016 1.110223024625157E-016 1.882645103586940E+000
</Z_AT_.1>
<Z_AT_.2 type="real" size="9" columns="3">
-3.233740772497949E+000 -8.881784197001252E-016 -2.664535259100376E-015
-8.881784197001252E-016 -3.233740772497949E+000 -8.881784197001252E-016
-2.664535259100376E-015 -8.881784197001252E-016 -3.233740772497949E+000
</Z_AT_.2>
</ZSTAR>
</DIELECTRIC_PROPERTIES>
<DYNAMICAL_MAT_.1>
<Q_POINT type="real" size="3" columns="3">
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
</Q_POINT>
<PHI.1.1 type="complex" size="9">
2.117559263865685E-001, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
2.117559263865685E-001, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
2.117559263865685E-001, 0.000000000000000E+000
</PHI.1.1>
<PHI.1.2 type="complex" size="9">
-2.117202503198831E-001, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
-2.117202503198831E-001, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
4.163336342344337E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
-2.117202503198831E-001, 0.000000000000000E+000
</PHI.1.2>
<PHI.2.1 type="complex" size="9">
-2.117202503198831E-001, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
-2.117202503198831E-001, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
4.163336342344337E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
-2.117202503198831E-001, 0.000000000000000E+000
</PHI.2.1>
<PHI.2.2 type="complex" size="9">
2.119170023795763E-001, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
2.119170023795763E-001, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
2.119170023795763E-001, 0.000000000000000E+000
</PHI.2.2>
</DYNAMICAL_MAT_.1>
<FREQUENCIES_THZ_CMM1>
<OMEGA.1 type="real" size="2" columns="2">
1.645751575054563E-001 5.489636350540089E+000
</OMEGA.1>
<DISPLACEMENT.1 type="complex" size="6">
5.828151150046854E-001, 0.000000000000000E+000
-1.124355142357440E-001, 0.000000000000000E+000
-3.843772609133068E-001, 0.000000000000000E+000
5.827439205062126E-001, 0.000000000000000E+000
-1.124217795369681E-001, 0.000000000000000E+000
-3.843303068354003E-001, 0.000000000000000E+000
</DISPLACEMENT.1>
<OMEGA.2 type="real" size="2" columns="2">
1.645751575055036E-001 5.489636350541668E+000
</OMEGA.2>
<DISPLACEMENT.2 type="complex" size="6">
-9.221310989243185E-002, 0.000000000000000E+000
-6.981479920490125E-001, 0.000000000000000E+000
6.439879974421343E-002, 0.000000000000000E+000
-9.220184548637521E-002, 0.000000000000000E+000
-6.980627089208404E-001, 0.000000000000000E+000
6.439093302948344E-002, 0.000000000000000E+000
</DISPLACEMENT.2>
<OMEGA.3 type="real" size="2" columns="2">
1.645751575055872E-001 5.489636350544457E+000
</OMEGA.3>
<DISPLACEMENT.3 type="complex" size="6">
3.897234480149209E-001,-0.000000000000000E+000
2.952656951437909E-003, 0.000000000000000E+000
5.900576223818192E-001,-0.000000000000000E+000
3.896758408669417E-001,-0.000000000000000E+000
2.952296265990190E-003, 0.000000000000000E+000
5.899855431659341E-001,-0.000000000000000E+000
</DISPLACEMENT.3>
<OMEGA.4 type="real" size="2" columns="2">
1.125880613377447E+001 3.755533481023885E+002
</OMEGA.4>
<DISPLACEMENT.4 type="complex" size="6">
-4.714257196727897E-001, 0.000000000000000E+000
-7.899339199109779E-001, 0.000000000000000E+000
1.973327154595846E-001,-0.000000000000000E+000
1.697893729279137E-001, 0.000000000000000E+000
2.845037496241535E-001, 0.000000000000000E+000
-7.107163783787762E-002, 0.000000000000000E+000
</DISPLACEMENT.4>
<OMEGA.5 type="real" size="2" columns="2">
1.125880613377447E+001 3.755533481023886E+002
</OMEGA.5>
<DISPLACEMENT.5 type="complex" size="6">
-4.787369725678329E-001, 0.000000000000000E+000
4.533664924754598E-001, 0.000000000000000E+000
6.711540375969359E-001, 0.000000000000000E+000
1.724226044054590E-001, 0.000000000000000E+000
-1.632851353917743E-001, 0.000000000000000E+000
-2.417238144340443E-001, 0.000000000000000E+000
</DISPLACEMENT.5>
<OMEGA.6 type="real" size="2" columns="2">
1.125880613377447E+001 3.755533481023886E+002
</OMEGA.6>
<DISPLACEMENT.6 type="complex" size="6">
-6.585944955077916E-001, 0.000000000000000E+000
2.358839402336669E-001, 0.000000000000000E+000
-6.291184823324313E-001, 0.000000000000000E+000
2.372003514862491E-001, 0.000000000000000E+000
-8.495630302868994E-002, 0.000000000000000E+000
2.265842277055332E-001, 0.000000000000000E+000
</DISPLACEMENT.6>
</FREQUENCIES_THZ_CMM1>
</Root>
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