mirror of https://gitlab.com/QEF/q-e.git
537 lines
27 KiB
Plaintext
537 lines
27 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 = ( 0.750000000 -0.250000000 0.750000000 )
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1 1
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0.20172360 0.00000000 -0.01029613 -0.01350127 0.00836287 0.00000000
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-0.01029613 0.01350127 0.27611489 0.00000000 -0.01029613 0.01350127
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0.00836287 0.00000000 -0.01029613 -0.01350127 0.20172360 0.00000000
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1 2
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-0.05022486 0.04953462 -0.03453723 0.04729112 -0.03788657 -0.12274288
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-0.03886426 0.03772242 -0.06096987 0.06129294 -0.03886426 0.03772242
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-0.03788657 -0.12274288 -0.03453723 0.04729112 -0.05022486 0.04953462
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2 1
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-0.05022486 -0.04953462 -0.03886426 -0.03772242 -0.03788657 0.12274288
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-0.03453723 -0.04729112 -0.06096987 -0.06129294 -0.03453723 -0.04729112
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-0.03788657 0.12274288 -0.03886426 -0.03772242 -0.05022486 -0.04953462
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2 2
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0.22672636 0.00000000 -0.00966876 -0.01148351 0.01555694 0.00000000
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-0.00966876 0.01148351 0.25738088 0.00000000 -0.00966876 0.01148351
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0.01555694 0.00000000 -0.00966876 -0.01148351 0.22672636 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.750000000 0.250000000 -0.750000000 )
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1 1
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0.20172360 -0.00000000 -0.01029613 0.01350127 0.00836287 -0.00000000
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-0.01029613 -0.01350127 0.27611489 -0.00000000 -0.01029613 -0.01350127
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0.00836287 -0.00000000 -0.01029613 0.01350127 0.20172360 -0.00000000
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1 2
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-0.05022486 -0.04953462 -0.03453723 -0.04729112 -0.03788657 0.12274288
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-0.03886426 -0.03772242 -0.06096987 -0.06129294 -0.03886426 -0.03772242
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-0.03788657 0.12274288 -0.03453723 -0.04729112 -0.05022486 -0.04953462
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2 1
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-0.05022486 0.04953462 -0.03886426 0.03772242 -0.03788657 -0.12274288
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-0.03453723 0.04729112 -0.06096987 0.06129294 -0.03453723 0.04729112
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-0.03788657 -0.12274288 -0.03886426 0.03772242 -0.05022486 0.04953462
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2 2
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0.22672636 -0.00000000 -0.00966876 0.01148351 0.01555694 -0.00000000
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-0.00966876 -0.01148351 0.25738088 -0.00000000 -0.00966876 -0.01148351
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0.01555694 -0.00000000 -0.00966876 0.01148351 0.22672636 -0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.750000000 -0.250000000 -0.750000000 )
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1 1
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0.20172360 -0.00000000 0.01029613 0.01350127 0.00836287 -0.00000000
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0.01029613 -0.01350127 0.27611489 -0.00000000 0.01029613 -0.01350127
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0.00836287 -0.00000000 0.01029613 0.01350127 0.20172360 -0.00000000
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1 2
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0.04953462 0.05022486 -0.04729112 -0.03453723 -0.12274288 0.03788657
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-0.03772242 -0.03886426 0.06129294 0.06096987 -0.03772242 -0.03886426
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-0.12274288 0.03788657 -0.04729112 -0.03453723 0.04953462 0.05022486
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2 1
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0.04953462 -0.05022486 -0.03772242 0.03886426 -0.12274288 -0.03788657
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-0.04729112 0.03453723 0.06129294 -0.06096987 -0.04729112 0.03453723
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-0.12274288 -0.03788657 -0.03772242 0.03886426 0.04953462 -0.05022486
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2 2
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0.22672636 0.00000000 0.00966876 0.01148351 0.01555694 0.00000000
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0.00966876 -0.01148351 0.25738088 0.00000000 0.00966876 -0.01148351
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0.01555694 0.00000000 0.00966876 0.01148351 0.22672636 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.750000000 0.250000000 0.750000000 )
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1 1
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0.20172360 0.00000000 0.01029613 -0.01350127 0.00836287 0.00000000
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0.01029613 0.01350127 0.27611489 0.00000000 0.01029613 0.01350127
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0.00836287 0.00000000 0.01029613 -0.01350127 0.20172360 0.00000000
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1 2
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0.04953462 -0.05022486 -0.04729112 0.03453723 -0.12274288 -0.03788657
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-0.03772242 0.03886426 0.06129294 -0.06096987 -0.03772242 0.03886426
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-0.12274288 -0.03788657 -0.04729112 0.03453723 0.04953462 -0.05022486
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2 1
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0.04953462 0.05022486 -0.03772242 -0.03886426 -0.12274288 0.03788657
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-0.04729112 -0.03453723 0.06129294 0.06096987 -0.04729112 -0.03453723
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-0.12274288 0.03788657 -0.03772242 -0.03886426 0.04953462 0.05022486
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2 2
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0.22672636 -0.00000000 0.00966876 -0.01148351 0.01555694 -0.00000000
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0.00966876 0.01148351 0.25738088 -0.00000000 0.00966876 0.01148351
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0.01555694 -0.00000000 0.00966876 -0.01148351 0.22672636 -0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 -0.750000000 0.750000000 )
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1 1
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0.27611489 0.00000000 -0.01029613 0.01350127 0.01029613 -0.01350127
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-0.01029613 -0.01350127 0.20172360 0.00000000 -0.00836287 -0.00000000
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0.01029613 0.01350127 -0.00836287 -0.00000000 0.20172360 0.00000000
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1 2
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-0.06129294 -0.06096987 -0.03772242 -0.03886426 0.03772242 0.03886426
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-0.04729112 -0.03453723 -0.04953462 -0.05022486 -0.12274288 0.03788657
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0.04729112 0.03453723 -0.12274288 0.03788657 -0.04953462 -0.05022486
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2 1
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-0.06129294 0.06096987 -0.04729112 0.03453723 0.04729112 -0.03453723
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-0.03772242 0.03886426 -0.04953462 0.05022486 -0.12274288 -0.03788657
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0.03772242 -0.03886426 -0.12274288 -0.03788657 -0.04953462 0.05022486
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2 2
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0.25738088 0.00000000 -0.00966876 0.01148351 0.00966876 -0.01148351
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-0.00966876 -0.01148351 0.22672636 0.00000000 -0.01555694 0.00000000
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0.00966876 0.01148351 -0.01555694 0.00000000 0.22672636 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 0.750000000 -0.750000000 )
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1 1
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0.27611489 -0.00000000 -0.01029613 -0.01350127 0.01029613 0.01350127
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-0.01029613 0.01350127 0.20172360 -0.00000000 -0.00836287 0.00000000
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0.01029613 -0.01350127 -0.00836287 0.00000000 0.20172360 -0.00000000
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1 2
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-0.06129294 0.06096987 -0.03772242 0.03886426 0.03772242 -0.03886426
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-0.04729112 0.03453723 -0.04953462 0.05022486 -0.12274288 -0.03788657
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0.04729112 -0.03453723 -0.12274288 -0.03788657 -0.04953462 0.05022486
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2 1
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-0.06129294 -0.06096987 -0.04729112 -0.03453723 0.04729112 0.03453723
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-0.03772242 -0.03886426 -0.04953462 -0.05022486 -0.12274288 0.03788657
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0.03772242 0.03886426 -0.12274288 0.03788657 -0.04953462 -0.05022486
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2 2
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0.25738088 -0.00000000 -0.00966876 -0.01148351 0.00966876 0.01148351
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-0.00966876 0.01148351 0.22672636 -0.00000000 -0.01555694 -0.00000000
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0.00966876 -0.01148351 -0.01555694 -0.00000000 0.22672636 -0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.750000000 -0.750000000 0.250000000 )
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1 1
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0.20172360 0.00000000 -0.00836287 -0.00000000 0.01029613 0.01350127
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-0.00836287 -0.00000000 0.20172360 0.00000000 -0.01029613 -0.01350127
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0.01029613 -0.01350127 -0.01029613 0.01350127 0.27611489 0.00000000
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1 2
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-0.04953462 -0.05022486 -0.12274288 0.03788657 0.04729112 0.03453723
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-0.12274288 0.03788657 -0.04953462 -0.05022486 -0.04729112 -0.03453723
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0.03772242 0.03886426 -0.03772242 -0.03886426 -0.06129294 -0.06096987
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2 1
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-0.04953462 0.05022486 -0.12274288 -0.03788657 0.03772242 -0.03886426
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-0.12274288 -0.03788657 -0.04953462 0.05022486 -0.03772242 0.03886426
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0.04729112 -0.03453723 -0.04729112 0.03453723 -0.06129294 0.06096987
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2 2
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0.22672636 0.00000000 -0.01555694 0.00000000 0.00966876 0.01148351
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-0.01555694 0.00000000 0.22672636 0.00000000 -0.00966876 -0.01148351
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0.00966876 -0.01148351 -0.00966876 0.01148351 0.25738088 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.750000000 0.750000000 -0.250000000 )
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1 1
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0.20172360 -0.00000000 -0.00836287 0.00000000 0.01029613 -0.01350127
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-0.00836287 0.00000000 0.20172360 -0.00000000 -0.01029613 0.01350127
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0.01029613 0.01350127 -0.01029613 -0.01350127 0.27611489 -0.00000000
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1 2
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-0.04953462 0.05022486 -0.12274288 -0.03788657 0.04729112 -0.03453723
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-0.12274288 -0.03788657 -0.04953462 0.05022486 -0.04729112 0.03453723
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0.03772242 -0.03886426 -0.03772242 0.03886426 -0.06129294 0.06096987
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2 1
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-0.04953462 -0.05022486 -0.12274288 0.03788657 0.03772242 0.03886426
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-0.12274288 0.03788657 -0.04953462 -0.05022486 -0.03772242 -0.03886426
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0.04729112 0.03453723 -0.04729112 -0.03453723 -0.06129294 -0.06096987
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2 2
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0.22672636 -0.00000000 -0.01555694 -0.00000000 0.00966876 -0.01148351
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-0.01555694 -0.00000000 0.22672636 -0.00000000 -0.00966876 0.01148351
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0.00966876 0.01148351 -0.00966876 -0.01148351 0.25738088 -0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 -0.750000000 -0.750000000 )
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1 1
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0.27611489 -0.00000000 0.01029613 -0.01350127 0.01029613 -0.01350127
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0.01029613 0.01350127 0.20172360 -0.00000000 0.00836287 0.00000000
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0.01029613 0.01350127 0.00836287 0.00000000 0.20172360 -0.00000000
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1 2
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0.06129294 0.06096987 -0.03772242 -0.03886426 -0.03772242 -0.03886426
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-0.04729112 -0.03453723 0.04953462 0.05022486 -0.12274288 0.03788657
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-0.04729112 -0.03453723 -0.12274288 0.03788657 0.04953462 0.05022486
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2 1
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0.06129294 -0.06096987 -0.04729112 0.03453723 -0.04729112 0.03453723
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-0.03772242 0.03886426 0.04953462 -0.05022486 -0.12274288 -0.03788657
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-0.03772242 0.03886426 -0.12274288 -0.03788657 0.04953462 -0.05022486
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2 2
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0.25738088 0.00000000 0.00966876 -0.01148351 0.00966876 -0.01148351
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0.00966876 0.01148351 0.22672636 0.00000000 0.01555694 0.00000000
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0.00966876 0.01148351 0.01555694 0.00000000 0.22672636 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 0.750000000 0.750000000 )
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1 1
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0.27611489 0.00000000 0.01029613 0.01350127 0.01029613 0.01350127
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0.01029613 -0.01350127 0.20172360 0.00000000 0.00836287 -0.00000000
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0.01029613 -0.01350127 0.00836287 -0.00000000 0.20172360 0.00000000
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1 2
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0.06129294 -0.06096987 -0.03772242 0.03886426 -0.03772242 0.03886426
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-0.04729112 0.03453723 0.04953462 -0.05022486 -0.12274288 -0.03788657
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-0.04729112 0.03453723 -0.12274288 -0.03788657 0.04953462 -0.05022486
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2 1
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0.06129294 0.06096987 -0.04729112 -0.03453723 -0.04729112 -0.03453723
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-0.03772242 -0.03886426 0.04953462 0.05022486 -0.12274288 0.03788657
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-0.03772242 -0.03886426 -0.12274288 0.03788657 0.04953462 0.05022486
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2 2
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0.25738088 -0.00000000 0.00966876 0.01148351 0.00966876 0.01148351
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0.00966876 -0.01148351 0.22672636 -0.00000000 0.01555694 -0.00000000
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0.00966876 -0.01148351 0.01555694 -0.00000000 0.22672636 -0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.750000000 0.250000000 0.750000000 )
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1 1
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0.20172360 0.00000000 -0.01029613 -0.01350127 -0.00836287 0.00000000
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-0.01029613 0.01350127 0.27611489 0.00000000 0.01029613 -0.01350127
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-0.00836287 0.00000000 0.01029613 0.01350127 0.20172360 0.00000000
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1 2
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-0.04953462 -0.05022486 -0.04729112 -0.03453723 -0.12274288 0.03788657
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-0.03772242 -0.03886426 -0.06129294 -0.06096987 0.03772242 0.03886426
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-0.12274288 0.03788657 0.04729112 0.03453723 -0.04953462 -0.05022486
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2 1
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-0.04953462 0.05022486 -0.03772242 0.03886426 -0.12274288 -0.03788657
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-0.04729112 0.03453723 -0.06129294 0.06096987 0.04729112 -0.03453723
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-0.12274288 -0.03788657 0.03772242 -0.03886426 -0.04953462 0.05022486
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2 2
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0.22672636 0.00000000 -0.00966876 -0.01148351 -0.01555694 0.00000000
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-0.00966876 0.01148351 0.25738088 0.00000000 0.00966876 -0.01148351
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-0.01555694 0.00000000 0.00966876 0.01148351 0.22672636 0.00000000
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|
Dynamical Matrix in cartesian axes
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|
|
q = ( 0.750000000 -0.250000000 -0.750000000 )
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1 1
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|
0.20172360 -0.00000000 -0.01029613 0.01350127 -0.00836287 -0.00000000
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|
-0.01029613 -0.01350127 0.27611489 -0.00000000 0.01029613 0.01350127
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|
-0.00836287 -0.00000000 0.01029613 -0.01350127 0.20172360 -0.00000000
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1 2
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|
-0.04953462 0.05022486 -0.04729112 0.03453723 -0.12274288 -0.03788657
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|
-0.03772242 0.03886426 -0.06129294 0.06096987 0.03772242 -0.03886426
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-0.12274288 -0.03788657 0.04729112 -0.03453723 -0.04953462 0.05022486
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2 1
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|
-0.04953462 -0.05022486 -0.03772242 -0.03886426 -0.12274288 0.03788657
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|
-0.04729112 -0.03453723 -0.06129294 -0.06096987 0.04729112 0.03453723
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-0.12274288 0.03788657 0.03772242 0.03886426 -0.04953462 -0.05022486
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2 2
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|
0.22672636 -0.00000000 -0.00966876 0.01148351 -0.01555694 -0.00000000
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|
-0.00966876 -0.01148351 0.25738088 -0.00000000 0.00966876 0.01148351
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-0.01555694 -0.00000000 0.00966876 -0.01148351 0.22672636 -0.00000000
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|
Dynamical Matrix in cartesian axes
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|
|
|
q = ( 0.750000000 0.750000000 -0.250000000 )
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1 1
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|
0.20172360 -0.00000000 0.00836287 -0.00000000 -0.01029613 -0.01350127
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|
0.00836287 -0.00000000 0.20172360 -0.00000000 -0.01029613 -0.01350127
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-0.01029613 0.01350127 -0.01029613 0.01350127 0.27611489 -0.00000000
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1 2
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-0.05022486 0.04953462 -0.03788657 -0.12274288 -0.03453723 0.04729112
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-0.03788657 -0.12274288 -0.05022486 0.04953462 -0.03453723 0.04729112
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-0.03886426 0.03772242 -0.03886426 0.03772242 -0.06096987 0.06129294
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2 1
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-0.05022486 -0.04953462 -0.03788657 0.12274288 -0.03886426 -0.03772242
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-0.03788657 0.12274288 -0.05022486 -0.04953462 -0.03886426 -0.03772242
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-0.03453723 -0.04729112 -0.03453723 -0.04729112 -0.06096987 -0.06129294
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2 2
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0.22672636 0.00000000 0.01555694 0.00000000 -0.00966876 -0.01148351
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0.01555694 0.00000000 0.22672636 0.00000000 -0.00966876 -0.01148351
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-0.00966876 0.01148351 -0.00966876 0.01148351 0.25738088 0.00000000
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Dynamical Matrix in cartesian axes
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|
|
|
q = ( -0.750000000 -0.750000000 0.250000000 )
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1 1
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0.20172360 0.00000000 0.00836287 0.00000000 -0.01029613 0.01350127
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0.00836287 0.00000000 0.20172360 0.00000000 -0.01029613 0.01350127
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-0.01029613 -0.01350127 -0.01029613 -0.01350127 0.27611489 0.00000000
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1 2
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-0.05022486 -0.04953462 -0.03788657 0.12274288 -0.03453723 -0.04729112
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-0.03788657 0.12274288 -0.05022486 -0.04953462 -0.03453723 -0.04729112
|
|
-0.03886426 -0.03772242 -0.03886426 -0.03772242 -0.06096987 -0.06129294
|
|
2 1
|
|
-0.05022486 0.04953462 -0.03788657 -0.12274288 -0.03886426 0.03772242
|
|
-0.03788657 -0.12274288 -0.05022486 0.04953462 -0.03886426 0.03772242
|
|
-0.03453723 0.04729112 -0.03453723 0.04729112 -0.06096987 0.06129294
|
|
2 2
|
|
0.22672636 -0.00000000 0.01555694 -0.00000000 -0.00966876 0.01148351
|
|
0.01555694 -0.00000000 0.22672636 -0.00000000 -0.00966876 0.01148351
|
|
-0.00966876 -0.01148351 -0.00966876 -0.01148351 0.25738088 -0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.750000000 -0.750000000 -0.250000000 )
|
|
|
|
1 1
|
|
0.20172360 0.00000000 0.00836287 0.00000000 0.01029613 0.01350127
|
|
0.00836287 0.00000000 0.20172360 0.00000000 0.01029613 0.01350127
|
|
0.01029613 -0.01350127 0.01029613 -0.01350127 0.27611489 0.00000000
|
|
1 2
|
|
0.04953462 0.05022486 -0.12274288 0.03788657 -0.04729112 -0.03453723
|
|
-0.12274288 0.03788657 0.04953462 0.05022486 -0.04729112 -0.03453723
|
|
-0.03772242 -0.03886426 -0.03772242 -0.03886426 0.06129294 0.06096987
|
|
2 1
|
|
0.04953462 -0.05022486 -0.12274288 -0.03788657 -0.03772242 0.03886426
|
|
-0.12274288 -0.03788657 0.04953462 -0.05022486 -0.03772242 0.03886426
|
|
-0.04729112 0.03453723 -0.04729112 0.03453723 0.06129294 -0.06096987
|
|
2 2
|
|
0.22672636 0.00000000 0.01555694 0.00000000 0.00966876 0.01148351
|
|
0.01555694 0.00000000 0.22672636 0.00000000 0.00966876 0.01148351
|
|
0.00966876 -0.01148351 0.00966876 -0.01148351 0.25738088 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.750000000 0.750000000 0.250000000 )
|
|
|
|
1 1
|
|
0.20172360 -0.00000000 0.00836287 -0.00000000 0.01029613 -0.01350127
|
|
0.00836287 -0.00000000 0.20172360 -0.00000000 0.01029613 -0.01350127
|
|
0.01029613 0.01350127 0.01029613 0.01350127 0.27611489 -0.00000000
|
|
1 2
|
|
0.04953462 -0.05022486 -0.12274288 -0.03788657 -0.04729112 0.03453723
|
|
-0.12274288 -0.03788657 0.04953462 -0.05022486 -0.04729112 0.03453723
|
|
-0.03772242 0.03886426 -0.03772242 0.03886426 0.06129294 -0.06096987
|
|
2 1
|
|
0.04953462 0.05022486 -0.12274288 0.03788657 -0.03772242 -0.03886426
|
|
-0.12274288 0.03788657 0.04953462 0.05022486 -0.03772242 -0.03886426
|
|
-0.04729112 -0.03453723 -0.04729112 -0.03453723 0.06129294 0.06096987
|
|
2 2
|
|
0.22672636 -0.00000000 0.01555694 -0.00000000 0.00966876 -0.01148351
|
|
0.01555694 -0.00000000 0.22672636 -0.00000000 0.00966876 -0.01148351
|
|
0.00966876 0.01148351 0.00966876 0.01148351 0.25738088 -0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.750000000 0.750000000 0.250000000 )
|
|
|
|
1 1
|
|
0.20172360 0.00000000 -0.00836287 -0.00000000 -0.01029613 -0.01350127
|
|
-0.00836287 -0.00000000 0.20172360 0.00000000 0.01029613 0.01350127
|
|
-0.01029613 0.01350127 0.01029613 -0.01350127 0.27611489 0.00000000
|
|
1 2
|
|
-0.04953462 -0.05022486 -0.12274288 0.03788657 -0.04729112 -0.03453723
|
|
-0.12274288 0.03788657 -0.04953462 -0.05022486 0.04729112 0.03453723
|
|
-0.03772242 -0.03886426 0.03772242 0.03886426 -0.06129294 -0.06096987
|
|
2 1
|
|
-0.04953462 0.05022486 -0.12274288 -0.03788657 -0.03772242 0.03886426
|
|
-0.12274288 -0.03788657 -0.04953462 0.05022486 0.03772242 -0.03886426
|
|
-0.04729112 0.03453723 0.04729112 -0.03453723 -0.06129294 0.06096987
|
|
2 2
|
|
0.22672636 0.00000000 -0.01555694 0.00000000 -0.00966876 -0.01148351
|
|
-0.01555694 0.00000000 0.22672636 0.00000000 0.00966876 0.01148351
|
|
-0.00966876 0.01148351 0.00966876 -0.01148351 0.25738088 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.750000000 -0.750000000 -0.250000000 )
|
|
|
|
1 1
|
|
0.20172360 -0.00000000 -0.00836287 0.00000000 -0.01029613 0.01350127
|
|
-0.00836287 0.00000000 0.20172360 -0.00000000 0.01029613 -0.01350127
|
|
-0.01029613 -0.01350127 0.01029613 0.01350127 0.27611489 -0.00000000
|
|
1 2
|
|
-0.04953462 0.05022486 -0.12274288 -0.03788657 -0.04729112 0.03453723
|
|
-0.12274288 -0.03788657 -0.04953462 0.05022486 0.04729112 -0.03453723
|
|
-0.03772242 0.03886426 0.03772242 -0.03886426 -0.06129294 0.06096987
|
|
2 1
|
|
-0.04953462 -0.05022486 -0.12274288 0.03788657 -0.03772242 -0.03886426
|
|
-0.12274288 0.03788657 -0.04953462 -0.05022486 0.03772242 0.03886426
|
|
-0.04729112 -0.03453723 0.04729112 0.03453723 -0.06129294 -0.06096987
|
|
2 2
|
|
0.22672636 -0.00000000 -0.01555694 -0.00000000 -0.00966876 0.01148351
|
|
-0.01555694 -0.00000000 0.22672636 -0.00000000 0.00966876 -0.01148351
|
|
-0.00966876 -0.01148351 0.00966876 0.01148351 0.25738088 -0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.750000000 0.250000000 -0.750000000 )
|
|
|
|
1 1
|
|
0.20172360 0.00000000 0.01029613 0.01350127 -0.00836287 0.00000000
|
|
0.01029613 -0.01350127 0.27611489 -0.00000000 -0.01029613 0.01350127
|
|
-0.00836287 0.00000000 -0.01029613 -0.01350127 0.20172360 0.00000000
|
|
1 2
|
|
-0.04953462 -0.05022486 0.04729112 0.03453723 -0.12274288 0.03788657
|
|
0.03772242 0.03886426 -0.06129294 -0.06096987 -0.03772242 -0.03886426
|
|
-0.12274288 0.03788657 -0.04729112 -0.03453723 -0.04953462 -0.05022486
|
|
2 1
|
|
-0.04953462 0.05022486 0.03772242 -0.03886426 -0.12274288 -0.03788657
|
|
0.04729112 -0.03453723 -0.06129294 0.06096987 -0.04729112 0.03453723
|
|
-0.12274288 -0.03788657 -0.03772242 0.03886426 -0.04953462 0.05022486
|
|
2 2
|
|
0.22672636 0.00000000 0.00966876 0.01148351 -0.01555694 0.00000000
|
|
0.00966876 -0.01148351 0.25738088 0.00000000 -0.00966876 0.01148351
|
|
-0.01555694 0.00000000 -0.00966876 -0.01148351 0.22672636 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.750000000 -0.250000000 0.750000000 )
|
|
|
|
1 1
|
|
0.20172360 -0.00000000 0.01029613 -0.01350127 -0.00836287 -0.00000000
|
|
0.01029613 0.01350127 0.27611489 0.00000000 -0.01029613 -0.01350127
|
|
-0.00836287 -0.00000000 -0.01029613 0.01350127 0.20172360 -0.00000000
|
|
1 2
|
|
-0.04953462 0.05022486 0.04729112 -0.03453723 -0.12274288 -0.03788657
|
|
0.03772242 -0.03886426 -0.06129294 0.06096987 -0.03772242 0.03886426
|
|
-0.12274288 -0.03788657 -0.04729112 0.03453723 -0.04953462 0.05022486
|
|
2 1
|
|
-0.04953462 -0.05022486 0.03772242 0.03886426 -0.12274288 0.03788657
|
|
0.04729112 0.03453723 -0.06129294 -0.06096987 -0.04729112 -0.03453723
|
|
-0.12274288 0.03788657 -0.03772242 -0.03886426 -0.04953462 -0.05022486
|
|
2 2
|
|
0.22672636 -0.00000000 0.00966876 -0.01148351 -0.01555694 -0.00000000
|
|
0.00966876 0.01148351 0.25738088 -0.00000000 -0.00966876 -0.01148351
|
|
-0.01555694 -0.00000000 -0.00966876 0.01148351 0.22672636 -0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.250000000 0.750000000 0.750000000 )
|
|
|
|
1 1
|
|
0.27611489 0.00000000 -0.01029613 0.01350127 -0.01029613 0.01350127
|
|
-0.01029613 -0.01350127 0.20172360 0.00000000 0.00836287 -0.00000000
|
|
-0.01029613 -0.01350127 0.00836287 -0.00000000 0.20172360 0.00000000
|
|
1 2
|
|
-0.06096987 0.06129294 -0.03886426 0.03772242 -0.03886426 0.03772242
|
|
-0.03453723 0.04729112 -0.05022486 0.04953462 -0.03788657 -0.12274288
|
|
-0.03453723 0.04729112 -0.03788657 -0.12274288 -0.05022486 0.04953462
|
|
2 1
|
|
-0.06096987 -0.06129294 -0.03453723 -0.04729112 -0.03453723 -0.04729112
|
|
-0.03886426 -0.03772242 -0.05022486 -0.04953462 -0.03788657 0.12274288
|
|
-0.03886426 -0.03772242 -0.03788657 0.12274288 -0.05022486 -0.04953462
|
|
2 2
|
|
0.25738088 0.00000000 -0.00966876 0.01148351 -0.00966876 0.01148351
|
|
-0.00966876 -0.01148351 0.22672636 0.00000000 0.01555694 0.00000000
|
|
-0.00966876 -0.01148351 0.01555694 0.00000000 0.22672636 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.250000000 -0.750000000 -0.750000000 )
|
|
|
|
1 1
|
|
0.27611489 -0.00000000 -0.01029613 -0.01350127 -0.01029613 -0.01350127
|
|
-0.01029613 0.01350127 0.20172360 -0.00000000 0.00836287 0.00000000
|
|
-0.01029613 0.01350127 0.00836287 0.00000000 0.20172360 -0.00000000
|
|
1 2
|
|
-0.06096987 -0.06129294 -0.03886426 -0.03772242 -0.03886426 -0.03772242
|
|
-0.03453723 -0.04729112 -0.05022486 -0.04953462 -0.03788657 0.12274288
|
|
-0.03453723 -0.04729112 -0.03788657 0.12274288 -0.05022486 -0.04953462
|
|
2 1
|
|
-0.06096987 0.06129294 -0.03453723 0.04729112 -0.03453723 0.04729112
|
|
-0.03886426 0.03772242 -0.05022486 0.04953462 -0.03788657 -0.12274288
|
|
-0.03886426 0.03772242 -0.03788657 -0.12274288 -0.05022486 0.04953462
|
|
2 2
|
|
0.25738088 -0.00000000 -0.00966876 -0.01148351 -0.00966876 -0.01148351
|
|
-0.00966876 0.01148351 0.22672636 -0.00000000 0.01555694 -0.00000000
|
|
-0.00966876 0.01148351 0.01555694 -0.00000000 0.22672636 -0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.250000000 0.750000000 -0.750000000 )
|
|
|
|
1 1
|
|
0.27611489 -0.00000000 0.01029613 -0.01350127 -0.01029613 0.01350127
|
|
0.01029613 0.01350127 0.20172360 -0.00000000 -0.00836287 0.00000000
|
|
-0.01029613 -0.01350127 -0.00836287 0.00000000 0.20172360 -0.00000000
|
|
1 2
|
|
-0.06129294 -0.06096987 0.03772242 0.03886426 -0.03772242 -0.03886426
|
|
0.04729112 0.03453723 -0.04953462 -0.05022486 -0.12274288 0.03788657
|
|
-0.04729112 -0.03453723 -0.12274288 0.03788657 -0.04953462 -0.05022486
|
|
2 1
|
|
-0.06129294 0.06096987 0.04729112 -0.03453723 -0.04729112 0.03453723
|
|
0.03772242 -0.03886426 -0.04953462 0.05022486 -0.12274288 -0.03788657
|
|
-0.03772242 0.03886426 -0.12274288 -0.03788657 -0.04953462 0.05022486
|
|
2 2
|
|
0.25738088 0.00000000 0.00966876 -0.01148351 -0.00966876 0.01148351
|
|
0.00966876 0.01148351 0.22672636 0.00000000 -0.01555694 0.00000000
|
|
-0.00966876 -0.01148351 -0.01555694 0.00000000 0.22672636 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.250000000 -0.750000000 0.750000000 )
|
|
|
|
1 1
|
|
0.27611489 0.00000000 0.01029613 0.01350127 -0.01029613 -0.01350127
|
|
0.01029613 -0.01350127 0.20172360 0.00000000 -0.00836287 -0.00000000
|
|
-0.01029613 0.01350127 -0.00836287 -0.00000000 0.20172360 0.00000000
|
|
1 2
|
|
-0.06129294 0.06096987 0.03772242 -0.03886426 -0.03772242 0.03886426
|
|
0.04729112 -0.03453723 -0.04953462 0.05022486 -0.12274288 -0.03788657
|
|
-0.04729112 0.03453723 -0.12274288 -0.03788657 -0.04953462 0.05022486
|
|
2 1
|
|
-0.06129294 -0.06096987 0.04729112 0.03453723 -0.04729112 -0.03453723
|
|
0.03772242 0.03886426 -0.04953462 -0.05022486 -0.12274288 0.03788657
|
|
-0.03772242 -0.03886426 -0.12274288 0.03788657 -0.04953462 -0.05022486
|
|
2 2
|
|
0.25738088 -0.00000000 0.00966876 0.01148351 -0.00966876 -0.01148351
|
|
0.00966876 -0.01148351 0.22672636 -0.00000000 -0.01555694 -0.00000000
|
|
-0.00966876 0.01148351 -0.01555694 -0.00000000 0.22672636 -0.00000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.750000000 -0.250000000 0.750000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 2.620989 [THz] = 87.426770 [cm-1]
|
|
( 0.035201 -0.491509 0.000000 -0.000000 -0.035201 0.491509 )
|
|
( 0.507129 -0.000000 0.000000 0.000000 -0.507129 0.000000 )
|
|
freq ( 2) = 3.804579 [THz] = 126.907082 [cm-1]
|
|
( -0.375343 -0.170404 -0.331331 0.158352 -0.375343 -0.170404 )
|
|
( -0.422979 0.000000 -0.288433 -0.290326 -0.422979 0.000000 )
|
|
freq ( 3) = 5.902630 [THz] = 196.890533 [cm-1]
|
|
( 0.083468 -0.194379 0.164676 0.150699 0.083468 -0.194379 )
|
|
( -0.376617 -0.000000 0.470473 0.596361 -0.376617 0.000000 )
|
|
freq ( 4) = 10.568988 [THz] = 352.543493 [cm-1]
|
|
( -0.047678 0.665720 0.000000 0.000000 0.047678 -0.665720 )
|
|
( 0.233545 -0.000000 0.000000 0.000000 -0.233545 0.000000 )
|
|
freq ( 5) = 10.588928 [THz] = 353.208622 [cm-1]
|
|
( -0.486062 -0.463246 0.011960 0.086988 -0.486062 -0.463246 )
|
|
( 0.175623 -0.000000 -0.020073 0.168801 0.175623 0.000000 )
|
|
freq ( 6) = 11.478004 [THz] = 382.865013 [cm-1]
|
|
( 0.056565 0.056743 -0.732825 0.646671 0.056565 0.056743 )
|
|
( 0.071778 0.000000 0.147062 -0.003714 0.071778 -0.000000 )
|
|
**************************************************************************
|