mirror of https://gitlab.com/QEF/q-e.git
285 lines
14 KiB
Plaintext
285 lines
14 KiB
Plaintext
Dynamical matrix file
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2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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1 'Al ' 24590.765652728711
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2 'As ' 68285.402620549852
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1 1 0.0000000000 0.0000000000 0.0000000000
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2 2 0.2500000000 0.2500000000 0.2500000000
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Dynamical Matrix in cartesian axes
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q = ( 0.500000000 0.000000000 0.500000000 )
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1 1
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0.21973697 0.00000000 0.00000000 -0.01745574 0.01847954 0.00000000
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0.00000000 0.01745574 0.23142947 0.00000000 0.00000000 0.01745574
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0.01847954 0.00000000 0.00000000 -0.01745574 0.21973697 0.00000000
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1 2
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0.00000000 0.10681824 -0.07533625 -0.00000000 0.00000000 -0.07067519
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-0.09221841 -0.00000000 0.00000000 0.10834450 -0.09221841 -0.00000000
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0.00000000 -0.07067519 -0.07533625 -0.00000000 -0.00000000 0.10681824
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2 1
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0.00000000 -0.10681824 -0.09221841 0.00000000 0.00000000 0.07067519
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-0.07533625 0.00000000 0.00000000 -0.10834450 -0.07533625 0.00000000
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0.00000000 0.07067519 -0.09221841 0.00000000 -0.00000000 -0.10681824
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2 2
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0.23485942 0.00000000 0.00000000 -0.01314764 0.02638097 0.00000000
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0.00000000 0.01314764 0.24367886 0.00000000 0.00000000 0.01314764
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0.02638097 0.00000000 0.00000000 -0.01314764 0.23485942 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.500000000 0.000000000 -0.500000000 )
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1 1
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0.21973697 0.00000000 0.00000000 0.01745574 0.01847954 0.00000000
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0.00000000 -0.01745574 0.23142947 0.00000000 0.00000000 -0.01745574
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0.01847954 0.00000000 0.00000000 0.01745574 0.21973697 0.00000000
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1 2
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-0.00000000 -0.10681824 -0.07533625 -0.00000000 -0.00000000 0.07067519
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-0.09221841 0.00000000 -0.00000000 -0.10834450 -0.09221841 0.00000000
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-0.00000000 0.07067519 -0.07533625 -0.00000000 -0.00000000 -0.10681824
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2 1
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-0.00000000 0.10681824 -0.09221841 -0.00000000 -0.00000000 -0.07067519
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-0.07533625 -0.00000000 -0.00000000 0.10834450 -0.07533625 -0.00000000
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-0.00000000 -0.07067519 -0.09221841 -0.00000000 -0.00000000 0.10681824
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2 2
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0.23485942 0.00000000 0.00000000 0.01314764 0.02638097 0.00000000
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0.00000000 -0.01314764 0.24367886 0.00000000 0.00000000 -0.01314764
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0.02638097 0.00000000 0.00000000 0.01314764 0.23485942 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.500000000 -0.500000000 0.000000000 )
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1 1
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0.21973697 0.00000000 -0.01847954 0.00000000 0.00000000 0.01745574
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-0.01847954 0.00000000 0.21973697 0.00000000 0.00000000 -0.01745574
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0.00000000 -0.01745574 0.00000000 0.01745574 0.23142947 0.00000000
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1 2
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-0.10681824 0.00000000 -0.07067519 -0.00000000 -0.00000000 0.07533625
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-0.07067519 0.00000000 -0.10681824 -0.00000000 0.00000000 -0.07533625
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-0.00000000 0.09221841 0.00000000 -0.09221841 -0.10834450 -0.00000000
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2 1
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-0.10681824 0.00000000 -0.07067519 -0.00000000 -0.00000000 -0.09221841
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-0.07067519 0.00000000 -0.10681824 -0.00000000 0.00000000 0.09221841
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-0.00000000 -0.07533625 0.00000000 0.07533625 -0.10834450 0.00000000
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2 2
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0.23485942 0.00000000 -0.02638097 0.00000000 0.00000000 0.01314764
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-0.02638097 0.00000000 0.23485942 0.00000000 0.00000000 -0.01314764
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0.00000000 -0.01314764 0.00000000 0.01314764 0.24367886 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.500000000 0.000000000 0.500000000 )
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1 1
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0.21973697 0.00000000 0.00000000 -0.01745574 -0.01847954 0.00000000
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0.00000000 0.01745574 0.23142947 0.00000000 0.00000000 -0.01745574
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-0.01847954 0.00000000 0.00000000 0.01745574 0.21973697 0.00000000
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1 2
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-0.10681824 0.00000000 0.00000000 -0.07533625 -0.07067519 -0.00000000
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0.00000000 -0.09221841 -0.10834450 0.00000000 -0.00000000 0.09221841
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-0.07067519 0.00000000 -0.00000000 0.07533625 -0.10681824 -0.00000000
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2 1
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-0.10681824 0.00000000 0.00000000 0.09221841 -0.07067519 -0.00000000
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0.00000000 0.07533625 -0.10834450 0.00000000 -0.00000000 -0.07533625
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-0.07067519 0.00000000 -0.00000000 -0.09221841 -0.10681824 -0.00000000
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2 2
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0.23485942 0.00000000 0.00000000 -0.01314764 -0.02638097 0.00000000
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0.00000000 0.01314764 0.24367886 0.00000000 0.00000000 -0.01314764
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-0.02638097 0.00000000 0.00000000 0.01314764 0.23485942 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.500000000 0.000000000 -0.500000000 )
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1 1
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0.21973697 0.00000000 0.00000000 0.01745574 -0.01847954 0.00000000
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0.00000000 -0.01745574 0.23142947 0.00000000 0.00000000 0.01745574
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-0.01847954 0.00000000 0.00000000 -0.01745574 0.21973697 0.00000000
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1 2
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-0.10681824 0.00000000 -0.00000000 0.07533625 -0.07067519 0.00000000
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-0.00000000 0.09221841 -0.10834450 0.00000000 0.00000000 -0.09221841
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-0.07067519 0.00000000 0.00000000 -0.07533625 -0.10681824 0.00000000
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2 1
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-0.10681824 0.00000000 0.00000000 -0.09221841 -0.07067519 0.00000000
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-0.00000000 -0.07533625 -0.10834450 0.00000000 0.00000000 0.07533625
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-0.07067519 0.00000000 0.00000000 0.09221841 -0.10681824 0.00000000
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2 2
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0.23485942 0.00000000 0.00000000 0.01314764 -0.02638097 0.00000000
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0.00000000 -0.01314764 0.24367886 0.00000000 0.00000000 0.01314764
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-0.02638097 0.00000000 0.00000000 -0.01314764 0.23485942 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.500000000 0.500000000 0.000000000 )
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1 1
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0.21973697 0.00000000 0.01847954 0.00000000 0.00000000 -0.01745574
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0.01847954 0.00000000 0.21973697 0.00000000 0.00000000 -0.01745574
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0.00000000 0.01745574 0.00000000 0.01745574 0.23142947 0.00000000
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1 2
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-0.00000000 0.10681824 0.00000000 -0.07067519 -0.07533625 -0.00000000
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0.00000000 -0.07067519 -0.00000000 0.10681824 -0.07533625 -0.00000000
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-0.09221841 -0.00000000 -0.09221841 0.00000000 0.00000000 0.10834450
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2 1
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-0.00000000 -0.10681824 0.00000000 0.07067519 -0.09221841 0.00000000
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0.00000000 0.07067519 -0.00000000 -0.10681824 -0.09221841 0.00000000
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-0.07533625 0.00000000 -0.07533625 0.00000000 0.00000000 -0.10834450
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2 2
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0.23485942 0.00000000 0.02638097 0.00000000 0.00000000 -0.01314764
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0.02638097 0.00000000 0.23485942 0.00000000 0.00000000 -0.01314764
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0.00000000 0.01314764 0.00000000 0.01314764 0.24367886 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.500000000 -0.500000000 0.000000000 )
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1 1
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0.21973697 0.00000000 0.01847954 0.00000000 0.00000000 0.01745574
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0.01847954 0.00000000 0.21973697 0.00000000 0.00000000 0.01745574
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0.00000000 -0.01745574 0.00000000 -0.01745574 0.23142947 0.00000000
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1 2
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-0.00000000 -0.10681824 -0.00000000 0.07067519 -0.07533625 -0.00000000
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-0.00000000 0.07067519 -0.00000000 -0.10681824 -0.07533625 -0.00000000
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-0.09221841 0.00000000 -0.09221841 0.00000000 -0.00000000 -0.10834450
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2 1
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-0.00000000 0.10681824 -0.00000000 -0.07067519 -0.09221841 0.00000000
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-0.00000000 -0.07067519 -0.00000000 0.10681824 -0.09221841 0.00000000
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-0.07533625 -0.00000000 -0.07533625 0.00000000 -0.00000000 0.10834450
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2 2
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0.23485942 0.00000000 0.02638097 0.00000000 0.00000000 0.01314764
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0.02638097 0.00000000 0.23485942 0.00000000 0.00000000 0.01314764
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0.00000000 -0.01314764 0.00000000 -0.01314764 0.24367886 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.500000000 0.500000000 0.000000000 )
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1 1
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0.21973697 0.00000000 -0.01847954 0.00000000 0.00000000 -0.01745574
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-0.01847954 0.00000000 0.21973697 0.00000000 0.00000000 0.01745574
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0.00000000 0.01745574 0.00000000 -0.01745574 0.23142947 0.00000000
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1 2
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-0.10681824 0.00000000 -0.07067519 0.00000000 0.00000000 -0.07533625
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-0.07067519 0.00000000 -0.10681824 0.00000000 -0.00000000 0.07533625
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0.00000000 -0.09221841 -0.00000000 0.09221841 -0.10834450 0.00000000
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2 1
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-0.10681824 0.00000000 -0.07067519 0.00000000 0.00000000 0.09221841
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-0.07067519 0.00000000 -0.10681824 0.00000000 -0.00000000 -0.09221841
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0.00000000 0.07533625 -0.00000000 -0.07533625 -0.10834450 -0.00000000
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2 2
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0.23485942 0.00000000 -0.02638097 0.00000000 0.00000000 -0.01314764
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-0.02638097 0.00000000 0.23485942 0.00000000 0.00000000 0.01314764
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0.00000000 0.01314764 0.00000000 -0.01314764 0.24367886 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.500000000 0.500000000 )
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1 1
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0.23142947 0.00000000 0.00000000 0.01745574 0.00000000 0.01745574
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0.00000000 -0.01745574 0.21973697 0.00000000 0.01847954 0.00000000
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0.00000000 -0.01745574 0.01847954 0.00000000 0.21973697 0.00000000
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1 2
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0.00000000 0.10834450 -0.09221841 -0.00000000 -0.09221841 0.00000000
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-0.07533625 -0.00000000 0.00000000 0.10681824 0.00000000 -0.07067519
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-0.07533625 -0.00000000 -0.00000000 -0.07067519 0.00000000 0.10681824
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2 1
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0.00000000 -0.10834450 -0.07533625 0.00000000 -0.07533625 0.00000000
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-0.09221841 0.00000000 -0.00000000 -0.10681824 -0.00000000 0.07067519
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-0.09221841 0.00000000 0.00000000 0.07067519 0.00000000 -0.10681824
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2 2
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0.24367886 0.00000000 0.00000000 0.01314764 0.00000000 0.01314764
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0.00000000 -0.01314764 0.23485942 0.00000000 0.02638097 0.00000000
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0.00000000 -0.01314764 0.02638097 0.00000000 0.23485942 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.500000000 -0.500000000 )
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1 1
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0.23142947 0.00000000 0.00000000 -0.01745574 0.00000000 0.01745574
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0.00000000 0.01745574 0.21973697 0.00000000 -0.01847954 0.00000000
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0.00000000 -0.01745574 -0.01847954 0.00000000 0.21973697 0.00000000
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1 2
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-0.10834450 0.00000000 0.00000000 0.09221841 0.00000000 -0.09221841
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-0.00000000 0.07533625 -0.10681824 0.00000000 -0.07067519 0.00000000
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0.00000000 -0.07533625 -0.07067519 0.00000000 -0.10681824 0.00000000
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2 1
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-0.10834450 0.00000000 0.00000000 -0.07533625 0.00000000 0.07533625
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0.00000000 -0.09221841 -0.10681824 0.00000000 -0.07067519 0.00000000
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0.00000000 0.09221841 -0.07067519 0.00000000 -0.10681824 0.00000000
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2 2
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0.24367886 0.00000000 0.00000000 -0.01314764 0.00000000 0.01314764
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0.00000000 0.01314764 0.23485942 0.00000000 -0.02638097 0.00000000
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0.00000000 -0.01314764 -0.02638097 0.00000000 0.23485942 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.500000000 -0.500000000 )
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1 1
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0.23142947 0.00000000 0.00000000 -0.01745574 0.00000000 -0.01745574
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0.00000000 0.01745574 0.21973697 0.00000000 0.01847954 0.00000000
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0.00000000 0.01745574 0.01847954 0.00000000 0.21973697 0.00000000
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1 2
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-0.00000000 -0.10834450 -0.09221841 0.00000000 -0.09221841 0.00000000
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-0.07533625 -0.00000000 -0.00000000 -0.10681824 -0.00000000 0.07067519
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-0.07533625 -0.00000000 -0.00000000 0.07067519 0.00000000 -0.10681824
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2 1
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-0.00000000 0.10834450 -0.07533625 0.00000000 -0.07533625 -0.00000000
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-0.09221841 -0.00000000 -0.00000000 0.10681824 -0.00000000 -0.07067519
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-0.09221841 -0.00000000 -0.00000000 -0.07067519 -0.00000000 0.10681824
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2 2
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0.24367886 0.00000000 0.00000000 -0.01314764 0.00000000 -0.01314764
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0.00000000 0.01314764 0.23485942 0.00000000 0.02638097 0.00000000
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0.00000000 0.01314764 0.02638097 0.00000000 0.23485942 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.500000000 0.500000000 )
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1 1
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0.23142947 0.00000000 0.00000000 0.01745574 0.00000000 -0.01745574
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0.00000000 -0.01745574 0.21973697 0.00000000 -0.01847954 0.00000000
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0.00000000 0.01745574 -0.01847954 0.00000000 0.21973697 0.00000000
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1 2
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-0.10834450 0.00000000 0.00000000 -0.09221841 -0.00000000 0.09221841
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0.00000000 -0.07533625 -0.10681824 0.00000000 -0.07067519 0.00000000
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-0.00000000 0.07533625 -0.07067519 0.00000000 -0.10681824 0.00000000
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2 1
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-0.10834450 0.00000000 0.00000000 0.07533625 -0.00000000 -0.07533625
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0.00000000 0.09221841 -0.10681824 0.00000000 -0.07067519 0.00000000
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-0.00000000 -0.09221841 -0.07067519 0.00000000 -0.10681824 0.00000000
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2 2
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0.24367886 0.00000000 0.00000000 0.01314764 0.00000000 -0.01314764
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0.00000000 -0.01314764 0.23485942 0.00000000 -0.02638097 0.00000000
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0.00000000 0.01314764 -0.02638097 0.00000000 0.23485942 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.500000000 0.000000000 0.500000000 )
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**************************************************************************
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freq ( 1) = 2.514956 [THz] = 83.889909 [cm-1]
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( -0.000000 0.486949 0.000000 0.000000 -0.000000 -0.486949 )
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( -0.512719 0.000000 -0.000000 -0.000000 0.512719 0.000000 )
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freq ( 2) = 3.827335 [THz] = 127.666151 [cm-1]
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( 0.000000 -0.246274 -0.605138 0.000000 -0.000000 -0.246274 )
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( -0.228059 0.000000 -0.000000 -0.639128 -0.228059 0.000000 )
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freq ( 3) = 5.424829 [THz] = 180.952811 [cm-1]
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( 0.000000 -0.268857 0.285274 -0.000000 0.000000 -0.268857 )
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( 0.548813 0.000000 0.000000 -0.414317 0.548813 0.000000 )
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freq ( 4) = 10.719144 [THz] = 357.552148 [cm-1]
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( -0.000000 0.653502 0.272997 0.000000 -0.000000 0.653502 )
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( -0.010916 -0.000000 0.000000 -0.266656 -0.010916 0.000000 )
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freq ( 5) = 10.737650 [THz] = 358.169444 [cm-1]
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( -0.000000 -0.669057 0.000000 0.000000 -0.000000 0.669057 )
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( -0.228829 -0.000000 0.000000 -0.000000 0.228829 0.000000 )
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freq ( 6) = 11.302875 [THz] = 377.023316 [cm-1]
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( 0.000000 0.257291 -0.892687 -0.000000 0.000000 0.257291 )
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( 0.170855 0.000000 -0.000000 0.111039 0.170855 0.000000 )
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**************************************************************************
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