mirror of https://github.com/abinit/abinit.git
214 lines
11 KiB
Plaintext
214 lines
11 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 20230401
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merged DDB file of strained Si
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usepaw 0
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natom 2
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nkpt 16
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nsppol 1
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nsym 4
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ntypat 1
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occopt 1
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nband 4
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acell 0.10215000000000D+02 0.10215000000000D+02 0.97000000000000D+01
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amu 0.28085500000000D+02
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dilatmx 0.10000000000000D+01
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ecut 0.50000000000000D+01
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ecutsm 0.00000000000000D+00
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intxc 0
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iscf 7
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ixc 1
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kpt 0.00000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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kptnrm 0.10000000000000D+01
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ngfft 16 16 16
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nspden 1
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nspinor 1
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occ 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
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0.20000000000000D+01
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rprim 0.24989580000000D-01 0.49937513000000D+00 0.50000000000000D+00
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0.49937513000000D+00 0.24989580000000D-01 0.50000000000000D+00
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0.52436470000000D+00 0.52436470000000D+00 0.00000000000000D+00
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dfpt_sciss 0.00000000000000D+00
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spinat 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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symafm 1 1 1 1
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symrel 1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1
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0 1 0 1 0 0 0 0 1
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tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.25000000000070D+00 0.25000000000070D+00 0.25000000000556D+00
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0.25000000000070D+00 0.25000000000070D+00 0.25000000000556D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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tolwfr 0.10000000000000D+01
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tphysel 0.00000000000000D+00
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tsmear 0.10000000000000D-01
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typat 1 1
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wtk 0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.62500000000000D-01
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xred 0.32588142207000D-02 0.32588142207000D-02 0.28033396556000D-03
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0.24674118578000D+00 0.24674118578000D+00 0.24971966604000D+00
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znucl 0.14000000000000D+02
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zion 0.40000000000000D+01
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Description of the potentials (KB energies)
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vrsio8 (for pseudopotentials)=100401
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usepaw = 0
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dimekb = 2 lmnmax= 2
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Atom type= 1 pspso= 0 nekb= 2
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iln lpsang iproj ekb(:)
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1 0 1 3.2879487E+00 0.0000000E+00
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2 1 1 0.0000000E+00 1.8498858E+00
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**** Database of total energy derivatives ****
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Number of data blocks= 3
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1st derivatives - # elements : 12
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1 1 -0.15153108412210D-02 0.00000000000000D+00
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2 1 -0.15153108412210D-02 0.00000000000000D+00
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3 1 -0.17940124021181D-02 0.00000000000000D+00
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1 2 0.15153108412210D-02 0.00000000000000D+00
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2 2 0.15153108412210D-02 0.00000000000000D+00
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3 2 0.17940124021181D-02 0.00000000000000D+00
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1 5 -0.12131666163275D-03 0.00000000000000D+00
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2 5 -0.12131666163275D-03 0.00000000000000D+00
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3 5 -0.15933260691202D-04 0.00000000000000D+00
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1 6 0.71466592192057D-04 0.00000000000000D+00
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2 6 0.71466592192057D-04 0.00000000000000D+00
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3 6 0.13590286620266D-03 0.00000000000000D+00
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Total energy - # elements : 1
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-0.88455152253519D+01 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 108
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qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
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1 1 1 1 0.79697865189734D+01 0.00000000000000D+00
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2 1 1 1 0.42861571472626D+01 0.00000000000000D+00
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3 1 1 1 0.39892451874428D+01 0.00000000000000D+00
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1 2 1 1 -0.79697861935088D+01 0.12925339207137D-16
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2 2 1 1 -0.42861565438576D+01 0.91957940021048D-17
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3 2 1 1 -0.39892445598384D+01 -0.67573762628856D-17
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1 1 2 1 0.42861571472626D+01 0.00000000000000D+00
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2 1 2 1 0.79697865189734D+01 0.00000000000000D+00
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3 1 2 1 0.39892451874428D+01 0.00000000000000D+00
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1 2 2 1 -0.42861565438576D+01 0.91957940021048D-17
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2 2 2 1 -0.79697861935089D+01 0.10282369297605D-16
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3 2 2 1 -0.39892445598384D+01 -0.18744061120717D-16
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1 1 3 1 0.39892450982672D+01 0.00000000000000D+00
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2 1 3 1 0.39892450982672D+01 0.00000000000000D+00
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3 1 3 1 0.77887118680809D+01 0.00000000000000D+00
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1 2 3 1 -0.39892445598384D+01 -0.67573762628856D-17
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2 2 3 1 -0.39892445598384D+01 -0.18744061120717D-16
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3 2 3 1 -0.77887100919607D+01 0.75540524263603D-18
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1 1 1 2 -0.79697861935088D+01 -0.12925339207137D-16
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2 1 1 2 -0.42861565438576D+01 -0.91957940021048D-17
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3 1 1 2 -0.39892445598384D+01 0.67573762628856D-17
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1 2 1 2 0.79697865189734D+01 0.00000000000000D+00
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2 2 1 2 0.42861571472626D+01 0.00000000000000D+00
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3 2 1 2 0.39892451874428D+01 0.00000000000000D+00
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1 1 2 2 -0.42861565438576D+01 -0.91957940021048D-17
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2 1 2 2 -0.79697861935089D+01 -0.10282369297605D-16
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3 1 2 2 -0.39892445598384D+01 0.18744061120717D-16
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1 2 2 2 0.42861571472626D+01 0.00000000000000D+00
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2 2 2 2 0.79697865189734D+01 0.00000000000000D+00
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3 2 2 2 0.39892451874428D+01 0.00000000000000D+00
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1 1 3 2 -0.39892445598384D+01 0.67573762628856D-17
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2 1 3 2 -0.39892445598384D+01 0.18744061120717D-16
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3 1 3 2 -0.77887100919607D+01 -0.75540524263603D-18
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1 2 3 2 0.39892450982672D+01 0.00000000000000D+00
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2 2 3 2 0.39892450982672D+01 0.00000000000000D+00
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3 2 3 2 0.77887118680809D+01 0.00000000000000D+00
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1 1 1 5 0.10483389733715D+00 0.00000000000000D+00
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2 1 1 5 0.22054842348041D+00 0.00000000000000D+00
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3 1 1 5 0.15255479376593D+00 0.00000000000000D+00
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1 2 1 5 -0.10483389733746D+00 0.00000000000000D+00
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2 2 1 5 -0.22054842348017D+00 0.00000000000000D+00
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3 2 1 5 -0.15255479376612D+00 0.00000000000000D+00
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1 5 1 5 0.16695429728863D+01 0.00000000000000D+00
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2 5 1 5 0.75076413068846D+00 0.00000000000000D+00
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3 5 1 5 0.67349173501227D+00 0.00000000000000D+00
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1 6 1 5 -0.13659428799524D-01 0.00000000000000D+00
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2 6 1 5 0.81792869726259D-03 0.00000000000000D+00
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3 6 1 5 -0.31259844975014D-01 0.00000000000000D+00
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1 1 2 5 0.22054842348828D+00 0.00000000000000D+00
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2 1 2 5 0.10483389732197D+00 0.00000000000000D+00
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3 1 2 5 0.15255479376179D+00 0.00000000000000D+00
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1 2 2 5 -0.22054842348852D+00 0.00000000000000D+00
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2 2 2 5 -0.10483389732166D+00 0.00000000000000D+00
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3 2 2 5 -0.15255479376162D+00 0.00000000000000D+00
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1 5 2 5 0.75076413068846D+00 0.00000000000000D+00
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2 5 2 5 0.16695429728924D+01 0.00000000000000D+00
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3 5 2 5 0.67349173501146D+00 0.00000000000000D+00
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1 6 2 5 0.81792870812071D-03 0.00000000000000D+00
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2 6 2 5 -0.13659428797892D-01 0.00000000000000D+00
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3 6 2 5 -0.31259844973593D-01 0.00000000000000D+00
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1 1 3 5 0.31138666430560D+00 0.00000000000000D+00
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2 1 3 5 0.31138666429752D+00 0.00000000000000D+00
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3 1 3 5 0.15906264201706D+00 0.00000000000000D+00
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1 2 3 5 -0.31138666430574D+00 0.00000000000000D+00
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2 2 3 5 -0.31138666429738D+00 0.00000000000000D+00
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3 2 3 5 -0.15906264201707D+00 0.00000000000000D+00
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1 5 3 5 0.67349171382233D+00 0.00000000000000D+00
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2 5 3 5 0.67349171381860D+00 0.00000000000000D+00
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3 5 3 5 0.18332716657989D+01 0.00000000000000D+00
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1 6 3 5 -0.28406918849007D-01 0.00000000000000D+00
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2 6 3 5 -0.28406918842816D-01 0.00000000000000D+00
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3 6 3 5 -0.15989901663513D-01 0.00000000000000D+00
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1 1 1 6 0.20670719887825D+00 0.00000000000000D+00
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2 1 1 6 -0.10374754822452D+01 0.00000000000000D+00
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3 1 1 6 -0.10161038856112D+01 0.00000000000000D+00
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1 2 1 6 -0.20670719887812D+00 0.00000000000000D+00
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2 2 1 6 0.10374754822454D+01 0.00000000000000D+00
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3 2 1 6 0.10161038856111D+01 0.00000000000000D+00
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1 5 1 6 -0.13659395828217D-01 0.00000000000000D+00
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2 5 1 6 0.81798395909805D-03 0.00000000000000D+00
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3 5 1 6 -0.28406916283431D-01 0.00000000000000D+00
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1 6 1 6 0.10707394033865D+01 0.00000000000000D+00
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2 6 1 6 -0.42995349353995D-01 0.00000000000000D+00
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3 6 1 6 -0.24958738055823D-01 0.00000000000000D+00
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1 1 2 6 -0.10374754822637D+01 0.00000000000000D+00
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2 1 2 6 0.20670719886528D+00 0.00000000000000D+00
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3 1 2 6 -0.10161038856113D+01 0.00000000000000D+00
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1 2 2 6 0.10374754822635D+01 0.00000000000000D+00
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2 2 2 6 -0.20670719886540D+00 0.00000000000000D+00
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3 2 2 6 0.10161038856114D+01 0.00000000000000D+00
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1 5 2 6 0.81798394824008D-03 0.00000000000000D+00
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2 5 2 6 -0.13659395826586D-01 0.00000000000000D+00
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3 5 2 6 -0.28406916294184D-01 0.00000000000000D+00
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1 6 2 6 -0.42995349353998D-01 0.00000000000000D+00
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2 6 2 6 0.10707394033813D+01 0.00000000000000D+00
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3 6 2 6 -0.24958738046903D-01 0.00000000000000D+00
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1 1 3 6 -0.10698090724151D+01 0.00000000000000D+00
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2 1 3 6 -0.10698090724180D+01 0.00000000000000D+00
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3 1 3 6 0.11160157558722D+00 0.00000000000000D+00
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1 2 3 6 0.10698090724152D+01 0.00000000000000D+00
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2 2 3 6 0.10698090724180D+01 0.00000000000000D+00
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3 2 3 6 -0.11160157558721D+00 0.00000000000000D+00
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1 5 3 6 -0.31259816789073D-01 0.00000000000000D+00
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2 5 3 6 -0.31259816789147D-01 0.00000000000000D+00
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3 5 3 6 -0.15989893161001D-01 0.00000000000000D+00
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1 6 3 6 -0.24958748845010D-01 0.00000000000000D+00
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2 6 3 6 -0.24958748846901D-01 0.00000000000000D+00
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3 6 3 6 0.10736395610034D+01 0.00000000000000D+00
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