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quantum-espresso/test-suite/epw_soc/save/ifc.q2r.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">
1
</NUMBER_OF_TYPES>
<NUMBER_OF_ATOMS type="integer" size="1">
1
</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">
9.270000000000000E+000
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">
1.991494957500000E+002
</UNIT_CELL_VOLUME_AU>
<TYPE_NAME.1 type="character" size="1" len="3">
Pb
</TYPE_NAME.1>
<MASS.1 type="real" size="1">
2.072000000000000E+002
</MASS.1>
<ATOM.1 SPECIES="Pb " INDEX="1" TAU="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000"/>
<NUMBER_OF_Q type="integer" size="1">
12
</NUMBER_OF_Q>
</GEOMETRY_INFO>
<INTERATOMIC_FORCE_CONSTANTS>
<MESH_NQ1_NQ2_NQ3 type="integer" size="3" columns="3">
3 3 3
</MESH_NQ1_NQ2_NQ3>
<s_s1_m1_m2_m3.1.1.1.1.1>
<IFC type="real" size="9" columns="3">
3.673629216937703E-002 7.709882115452476E-019 0.000000000000000E+000
7.709882115452476E-019 3.673629216937704E-002 -3.854941057726238E-019
0.000000000000000E+000 -3.854941057726238E-019 3.673629216937703E-002
</IFC>
</s_s1_m1_m2_m3.1.1.1.1.1>
<s_s1_m1_m2_m3.1.1.2.1.1>
<IFC type="real" size="9" columns="3">
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5.170733038367144E-003 3.854941057726238E-019 -5.882764754456118E-003
</IFC>
</s_s1_m1_m2_m3.1.1.2.1.1>
<s_s1_m1_m2_m3.1.1.3.1.1>
<IFC type="real" size="9" columns="3">
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5.170733038367144E-003 3.854941057726238E-019 -5.882764754456118E-003
</IFC>
</s_s1_m1_m2_m3.1.1.3.1.1>
<s_s1_m1_m2_m3.1.1.1.2.1>
<IFC type="real" size="9" columns="3">
2.518112550702619E-003 6.424901762877063E-020 5.139921410301650E-019
6.424901762877063E-020 -5.882764754456118E-003 -5.170733038367144E-003
5.139921410301650E-019 -5.170733038367144E-003 -5.882764754456118E-003
</IFC>
</s_s1_m1_m2_m3.1.1.1.2.1>
<s_s1_m1_m2_m3.1.1.2.2.1>
<IFC type="real" size="9" columns="3">
4.688074410860641E-004 5.754925864790721E-005 -5.754925864790718E-005
5.754925864790721E-005 4.688074410860645E-004 5.754925864790692E-005
-5.754925864790718E-005 5.754925864790692E-005 4.688074410860645E-004
</IFC>
</s_s1_m1_m2_m3.1.1.2.2.1>
<s_s1_m1_m2_m3.1.1.3.2.1>
<IFC type="real" size="9" columns="3">
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-5.170733038367144E-003 -5.882764754456120E-003 -2.891205793294678E-019
-1.666458894746238E-019 -2.891205793294678E-019 2.518112550702617E-003
</IFC>
</s_s1_m1_m2_m3.1.1.3.2.1>
<s_s1_m1_m2_m3.1.1.1.3.1>
<IFC type="real" size="9" columns="3">
2.518112550702619E-003 6.424901762877063E-020 5.139921410301650E-019
6.424901762877063E-020 -5.882764754456118E-003 -5.170733038367144E-003
5.139921410301650E-019 -5.170733038367144E-003 -5.882764754456118E-003
</IFC>
</s_s1_m1_m2_m3.1.1.1.3.1>
<s_s1_m1_m2_m3.1.1.2.3.1>
<IFC type="real" size="9" columns="3">
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-1.666458894746238E-019 -2.891205793294678E-019 2.518112550702617E-003
</IFC>
</s_s1_m1_m2_m3.1.1.2.3.1>
<s_s1_m1_m2_m3.1.1.3.3.1>
<IFC type="real" size="9" columns="3">
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-5.754925864790718E-005 5.754925864790692E-005 4.688074410860645E-004
</IFC>
</s_s1_m1_m2_m3.1.1.3.3.1>
<s_s1_m1_m2_m3.1.1.1.1.2>
<IFC type="real" size="9" columns="3">
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5.170733038367143E-003 -5.882764754456120E-003 -3.854941057726238E-019
1.927470528863119E-019 -3.854941057726238E-019 2.518112550702622E-003
</IFC>
</s_s1_m1_m2_m3.1.1.1.1.2>
<s_s1_m1_m2_m3.1.1.2.1.2>
<IFC type="real" size="9" columns="3">
4.688074410860645E-004 -5.754925864790674E-005 -5.754925864790729E-005
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</IFC>
</s_s1_m1_m2_m3.1.1.2.1.2>
<s_s1_m1_m2_m3.1.1.3.1.2>
<IFC type="real" size="9" columns="3">
2.518112550702619E-003 4.336808689942018E-019 -1.807003620809174E-019
4.336808689942018E-019 -5.882764754456118E-003 5.170733038367144E-003
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</IFC>
</s_s1_m1_m2_m3.1.1.3.1.2>
<s_s1_m1_m2_m3.1.1.1.2.2>
<IFC type="real" size="9" columns="3">
4.688074410860659E-004 -5.754925864790705E-005 5.754925864790695E-005
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</IFC>
</s_s1_m1_m2_m3.1.1.1.2.2>
<s_s1_m1_m2_m3.1.1.2.2.2>
<IFC type="real" size="9" columns="3">
4.688074410860649E-004 5.754925864790659E-005 5.754925864790652E-005
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</IFC>
</s_s1_m1_m2_m3.1.1.2.2.2>
<s_s1_m1_m2_m3.1.1.3.2.2>
<IFC type="real" size="9" columns="3">
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-1.660544492817115E-019 -1.296965099956885E-003 9.134755264702847E-019
7.581028031783343E-019 9.134755264702847E-019 6.354132279461396E-004
</IFC>
</s_s1_m1_m2_m3.1.1.3.2.2>
<s_s1_m1_m2_m3.1.1.1.3.2>
<IFC type="real" size="9" columns="3">
-5.882764754456118E-003 1.606225440719266E-019 -5.170733038367143E-003
1.606225440719266E-019 2.518112550702619E-003 6.143812310751192E-019
-5.170733038367143E-003 6.143812310751192E-019 -5.882764754456120E-003
</IFC>
</s_s1_m1_m2_m3.1.1.1.3.2>
<s_s1_m1_m2_m3.1.1.2.3.2>
<IFC type="real" size="9" columns="3">
-1.296965099956885E-003 1.660544492817115E-019 -7.842039665900224E-019
1.660544492817115E-019 6.354132279461398E-004 -5.279814206976609E-019
-7.842039665900224E-019 -5.279814206976609E-019 6.354132279461402E-004
</IFC>
</s_s1_m1_m2_m3.1.1.2.3.2>
<s_s1_m1_m2_m3.1.1.3.3.2>
<IFC type="real" size="9" columns="3">
6.354132279461383E-004 -5.501322134463486E-019 -6.866613759074861E-019
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</IFC>
</s_s1_m1_m2_m3.1.1.3.3.2>
<s_s1_m1_m2_m3.1.1.1.1.3>
<IFC type="real" size="9" columns="3">
-5.882764754456120E-003 5.170733038367143E-003 1.927470528863119E-019
5.170733038367143E-003 -5.882764754456120E-003 -3.854941057726238E-019
1.927470528863119E-019 -3.854941057726238E-019 2.518112550702622E-003
</IFC>
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<s_s1_m1_m2_m3.1.1.2.1.3>
<IFC type="real" size="9" columns="3">
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</IFC>
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</IFC>
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</IFC>
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<IFC type="real" size="9" columns="3">
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</IFC>
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<s_s1_m1_m2_m3.1.1.1.3.3>
<IFC type="real" size="9" columns="3">
4.688074410860659E-004 -5.754925864790705E-005 5.754925864790695E-005
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</IFC>
</s_s1_m1_m2_m3.1.1.1.3.3>
<s_s1_m1_m2_m3.1.1.2.3.3>
<IFC type="real" size="9" columns="3">
6.354132279461394E-004 -1.660544492817115E-019 7.581028031783343E-019
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</IFC>
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<s_s1_m1_m2_m3.1.1.3.3.3>
<IFC type="real" size="9" columns="3">
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5.754925864790652E-005 -5.754925864790735E-005 4.688074410860672E-004
</IFC>
</s_s1_m1_m2_m3.1.1.3.3.3>
</INTERATOMIC_FORCE_CONSTANTS>
</Root>
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