mirror of https://github.com/phonopy/phonopy.git
Update --irreps example
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Atsushi Togo
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doc/examples.rst
103
doc/examples.rst
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@ -363,50 +363,51 @@ MgB2 characters of ireducible representations
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::
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% phonopy -f vasprun.xml-{001,002}
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% phonopy --dim="3 3 2" --ct="0 0 0"
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_
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_ __ | |__ ___ _ __ ___ _ __ _ _
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% phonopy --dim="3 3 2" --irreps="0 0 0"
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_
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_ __ | |__ ___ _ __ ___ _ __ _ _
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| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
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| |_) | | | | (_) | | | | (_) || |_) | |_| |
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| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
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|_| |_| |___/
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1.11.10
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1.6.2
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Character table mode
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Python version 3.6.0
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Spglib version 1.9.9
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Ir-representation mode
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Settings:
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Supercell: [3 3 2]
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Spacegroup: P6/mmm (191)
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Calculating force constants...
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Supercell: [3 3 2]
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Spacegroup: P6/mmm (191)
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Computing force constants...
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-----------------
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Character table
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-----------------
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-------------------------------
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Irreducible representations
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-------------------------------
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q-point: [ 0. 0. 0.]
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Point group: 6/mmm
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Original rotation matrices:
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1 2 3 4 5 6
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-------- -------- -------- -------- -------- --------
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1 2 3 4 5 6
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-------- -------- -------- -------- -------- --------
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1 0 0 -1 0 0 1 -1 0 -1 1 0 0 -1 0 0 1 0
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0 1 0 0 -1 0 1 0 0 -1 0 0 1 -1 0 -1 1 0
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0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1
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7 8 9 10 11 12
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-------- -------- -------- -------- -------- --------
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7 8 9 10 11 12
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-------- -------- -------- -------- -------- --------
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-1 0 0 1 0 0 -1 1 0 1 -1 0 0 1 0 0 -1 0
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0 -1 0 0 1 0 -1 0 0 1 0 0 -1 1 0 1 -1 0
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0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1
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13 14 15 16 17 18
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-------- -------- -------- -------- -------- --------
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13 14 15 16 17 18
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-------- -------- -------- -------- -------- --------
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0 -1 0 0 1 0 -1 0 0 1 0 0 -1 1 0 1 -1 0
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-1 0 0 1 0 0 -1 1 0 1 -1 0 0 1 0 0 -1 0
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0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1
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19 20 21 22 23 24
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-------- -------- -------- -------- -------- --------
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19 20 21 22 23 24
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-------- -------- -------- -------- -------- --------
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0 1 0 0 -1 0 1 0 0 -1 0 0 1 -1 0 -1 1 0
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1 0 0 -1 0 0 1 -1 0 -1 1 0 0 -1 0 0 1 0
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0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1
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@ -419,26 +420,26 @@ MgB2 characters of ireducible representations
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Rotation matrices by transformation matrix:
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E i C6 S3 C3 S6
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-------- -------- -------- -------- -------- --------
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E i C6 S3 C3 S6
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-------- -------- -------- -------- -------- --------
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1 0 0 -1 0 0 1 -1 0 -1 1 0 0 -1 0 0 1 0
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0 1 0 0 -1 0 1 0 0 -1 0 0 1 -1 0 -1 1 0
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0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1
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C2 sgh C3 S6 C6 S3
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-------- -------- -------- -------- -------- --------
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C2 sgh C3 S6 C6 S3
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-------- -------- -------- -------- -------- --------
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-1 0 0 1 0 0 -1 1 0 1 -1 0 0 1 0 0 -1 0
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0 -1 0 0 1 0 -1 0 0 1 0 0 -1 1 0 1 -1 0
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0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1
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C2' sgd C2'' sgv C2' sgd
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-------- -------- -------- -------- -------- --------
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C2' sgd C2'' sgv C2' sgd
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-------- -------- -------- -------- -------- --------
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0 -1 0 0 1 0 -1 0 0 1 0 0 -1 1 0 1 -1 0
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-1 0 0 1 0 0 -1 1 0 1 -1 0 0 1 0 0 -1 0
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0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1
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C2'' sgv C2' sgd C2'' sgv
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-------- -------- -------- -------- -------- --------
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C2'' sgv C2' sgd C2'' sgv
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-------- -------- -------- -------- -------- --------
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0 1 0 0 -1 0 1 0 0 -1 0 0 1 -1 0 -1 1 0
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1 0 0 -1 0 0 1 -1 0 -1 1 0 0 -1 0 0 1 0
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0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1
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@ -446,43 +447,47 @@ MgB2 characters of ireducible representations
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Character table:
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1 ( -0.019): A2u
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1.000 -1.000 1.000 -1.000 1.000 -1.000 1.000 -1.000
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1.000 -1.000 1.000 -1.000 -1.000 1.000 -1.000 1.000
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-1.000 1.000 -1.000 1.000 -1.000 1.000 -1.000 1.000
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( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0)
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( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0)
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( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0)
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( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0)
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2 ( 0.004): E1u
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2.000 -2.000 1.000 -1.000 -1.000 1.000 -2.000 2.000
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-1.000 1.000 1.000 -1.000 -0.000 0.000 0.000 -0.000
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0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
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( 2, 0.0) ( 2, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 0.0)
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( 2, 180.0) ( 2, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 0.0) ( 1, 180.0)
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( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0)
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( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0)
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4 ( 9.953): E1u
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2.000 -2.000 1.000 -1.000 -1.000 1.000 -2.000 2.000
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-1.000 1.000 1.000 -1.000 0.000 -0.000 -0.000 0.000
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-0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
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( 2, 0.0) ( 2, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 0.0)
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( 2, 180.0) ( 2, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 0.0) ( 1, 180.0)
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( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0)
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( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0)
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6 ( 11.982): A2u
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1.000 -1.000 1.000 -1.000 1.000 -1.000 1.000 -1.000
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1.000 -1.000 1.000 -1.000 -1.000 1.000 -1.000 1.000
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-1.000 1.000 -1.000 1.000 -1.000 1.000 -1.000 1.000
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( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0)
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( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0)
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( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0)
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( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0)
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7 ( 17.269): E2g
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2.000 2.000 -1.000 -1.000 -1.000 -1.000 2.000 2.000
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-1.000 -1.000 -1.000 -1.000 0.000 0.000 0.000 0.000
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-0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
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( 2, 0.0) ( 2, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 180.0) ( 1, 180.0)
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( 2, 0.0) ( 2, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 180.0) ( 1, 180.0)
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( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0)
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( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0)
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9 ( 20.565): B2g
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1.000 1.000 -1.000 -1.000 1.000 1.000 -1.000 -1.000
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1.000 1.000 -1.000 -1.000 -1.000 -1.000 1.000 1.000
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-1.000 -1.000 1.000 1.000 -1.000 -1.000 1.000 1.000
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( 1, 0.0) ( 1, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 0.0) ( 1, 0.0)
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( 1, 180.0) ( 1, 180.0) ( 1, 0.0) ( 1, 0.0) ( 1, 180.0) ( 1, 180.0)
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( 1, 180.0) ( 1, 180.0) ( 1, 0.0) ( 1, 0.0) ( 1, 180.0) ( 1, 180.0)
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( 1, 0.0) ( 1, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 0.0) ( 1, 0.0)
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_
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_
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___ _ __ __| |
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/ _ \ '_ \ / _` |
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| __/ | | | (_| |
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\___|_| |_|\__,_|
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Al-QHA
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-------
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