mirror of https://github.com/abinit/abinit.git
186 lines
9.6 KiB
Plaintext
186 lines
9.6 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 20230401
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C diamond DDB file
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usepaw 0
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natom 2
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nkpt 8
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nsppol 1
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nsym 1
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ntypat 1
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occopt 1
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nband 8
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acell 0.67034680500000D+01 0.67034680500000D+01 0.67034680500000D+01
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amu 0.12011000000000D+02
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dilatmx 0.10000000000000D+01
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ecut 0.20000000000000D+02
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ecutsm 0.50000000000000D+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 0.00000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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kptnrm 0.10000000000000D+01
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ngfft 20 20 20
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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 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00
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rprim 0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.50000000000000D+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
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symrel 1 0 0 0 1 0 0 0 1
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tnons 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 0.12500000000000D+00 0.12500000000000D+00 0.12500000000000D+00
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0.12500000000000D+00 0.12500000000000D+00 0.12500000000000D+00
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0.12500000000000D+00 0.12500000000000D+00
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xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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znucl 0.60000000000000D+01
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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 = 1 lmnmax= 1
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Atom type= 1 pspso= 0 nekb= 1
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iln lpsang iproj ekb(:)
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1 0 1 4.9214663E+00
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**** Database of total energy derivatives ****
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Number of data blocks= 3
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2nd derivatives (non-stat.) - # elements : 36
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qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
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1 1 1 1 0.13616101487835D+02 0.00000000000000D+00
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2 1 1 1 0.68080522212952D+01 0.00000000000000D+00
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3 1 1 1 0.68080490420721D+01 0.00000000000000D+00
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1 2 1 1 -0.13616104343485D+02 0.21180275447042D-16
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2 2 1 1 -0.68080510787012D+01 -0.33188834487859D-16
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3 2 1 1 -0.68080481633250D+01 0.30727404332027D-16
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1 1 2 1 0.68080522650819D+01 0.00000000000000D+00
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2 1 2 1 0.13616108018526D+02 0.00000000000000D+00
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3 1 2 1 0.68080499258372D+01 0.00000000000000D+00
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1 2 2 1 -0.68080529372907D+01 -0.33188834487859D-16
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2 2 2 1 -0.13616101862659D+02 -0.30658272684770D-16
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3 2 2 1 -0.68080498773577D+01 0.48099595177262D-17
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1 1 3 1 0.68080490227669D+01 0.00000000000000D+00
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2 1 3 1 0.68080499210105D+01 0.00000000000000D+00
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3 1 3 1 0.13616107084779D+02 0.00000000000000D+00
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1 2 3 1 -0.68080553128005D+01 0.30727404332027D-16
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2 2 3 1 -0.68080534429024D+01 0.48099595177262D-17
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3 2 3 1 -0.13616100210865D+02 -0.17207090294342D-16
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1 1 1 2 -0.13616104344017D+02 -0.21180275447042D-16
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2 1 1 2 -0.68080530040678D+01 0.33188834487859D-16
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3 1 1 2 -0.68080552902755D+01 -0.30727404332027D-16
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1 2 1 2 0.13616106164941D+02 0.00000000000000D+00
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2 2 1 2 0.68080521207510D+01 0.00000000000000D+00
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3 2 1 2 0.68080551155921D+01 0.00000000000000D+00
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1 1 2 2 -0.68080510625685D+01 0.33188834487859D-16
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2 1 2 2 -0.13616101864818D+02 0.30658272684770D-16
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3 1 2 2 -0.68080534390311D+01 -0.48099595177262D-17
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1 2 2 2 0.68080521607693D+01 0.00000000000000D+00
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2 2 2 2 0.13616102592030D+02 0.00000000000000D+00
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3 2 2 2 0.68080550037007D+01 0.00000000000000D+00
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1 1 3 2 -0.68080482196154D+01 -0.30727404332027D-16
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2 1 3 2 -0.68080498976539D+01 -0.48099595177262D-17
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3 1 3 2 -0.13616100212033D+02 0.17207090294342D-16
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1 2 3 2 0.68080551104396D+01 0.00000000000000D+00
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2 2 3 2 0.68080550058906D+01 0.00000000000000D+00
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3 2 3 2 0.13616105801778D+02 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 36
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qpt 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.0
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1 1 1 1 0.12668145709466D+02 0.00000000000000D+00
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2 1 1 1 0.52239517596208D+01 -0.81010560071604D-05
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3 1 1 1 0.52239502577527D+01 -0.42798416723218D-05
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1 2 1 1 -0.58301991138930D+01 -0.19843683261687D-06
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2 2 1 1 -0.43976597700843D+01 -0.12610401028496D-05
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3 2 1 1 -0.43976524253976D+01 0.36424709946715D-05
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1 1 2 1 0.52239517810572D+01 0.81119204340738D-05
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2 1 2 1 0.10447904289939D+02 0.00000000000000D+00
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3 1 2 1 0.52239511438971D+01 0.10062040705359D-04
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1 2 2 1 -0.43976547236443D+01 0.36203282862257D-05
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2 2 2 1 -0.87953004689960D+01 0.10341065040329D-04
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3 2 2 1 -0.43976464916548D+01 0.15143191979477D-04
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1 1 3 1 0.52239502717339D+01 0.42800931548518D-05
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2 1 3 1 0.52239511463372D+01 -0.10062062815674D-04
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3 1 3 1 0.10447902591824D+02 0.00000000000000D+00
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1 2 3 1 -0.43976558339800D+01 -0.25536954713279D-05
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2 2 3 1 -0.43976567242001D+01 0.34586749802255D-05
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3 2 3 1 -0.87952987594542D+01 0.37178528931244D-05
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1 1 1 2 -0.58301991132638D+01 0.21546444340639D-06
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2 1 1 2 -0.43976547287469D+01 -0.36083167271935D-05
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3 1 1 2 -0.43976558348867D+01 0.25554315689818D-05
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1 2 1 2 0.12668159067924D+02 0.00000000000000D+00
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2 2 1 2 0.52239542566277D+01 0.17803146859353D-05
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3 2 1 2 0.52239526151683D+01 0.25903312866197D-05
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1 1 2 2 -0.43976597659424D+01 0.12625239842083D-05
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2 1 2 2 -0.87953004731251D+01 -0.10341051240612D-04
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3 1 2 2 -0.43976567117270D+01 -0.34586757473305D-05
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1 2 2 2 0.52239542787157D+01 -0.17777613057552D-05
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2 2 2 2 0.10447890980883D+02 0.00000000000000D+00
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3 2 2 2 0.52239493010422D+01 0.29793416216833D-05
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1 1 3 2 -0.43976524257234D+01 -0.36336220880521D-05
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2 1 3 2 -0.43976465019374D+01 -0.15143012809721D-04
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3 1 3 2 -0.87952987639769D+01 -0.37176357268945D-05
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1 2 3 2 0.52239526279602D+01 -0.25800893623568D-05
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2 2 3 2 0.52239493038640D+01 -0.29791423054505D-05
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3 2 3 2 0.10447894550408D+02 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 36
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qpt 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.0
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1 1 1 1 0.11760437980734D+02 0.00000000000000D+00
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2 1 1 1 0.75020804624494D+01 -0.73445909715065D-05
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3 1 1 1 0.42583642765291D+01 0.40299544798067D-05
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1 2 1 1 0.57913294575497D-05 -0.13129218105981D-05
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2 2 1 1 -0.22183698187852D+01 0.36132084223839D-05
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3 2 1 1 -0.22183663194388D+01 0.45543794161856D-05
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1 1 2 1 0.75020804604119D+01 0.73446013858162D-05
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2 1 2 1 0.11760459565331D+02 0.00000000000000D+00
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3 1 2 1 0.42583724049232D+01 0.13924744226677D-04
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1 2 2 1 -0.22183742471025D+01 -0.37850286767050D-05
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2 2 2 1 -0.10035555224418D-04 -0.43901278850521D-05
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3 2 2 1 -0.22183692833505D+01 0.36785826117048D-05
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1 1 3 1 0.42583642793478D+01 -0.40308992503871D-05
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2 1 3 1 0.42583724107354D+01 -0.13925686799876D-04
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3 1 3 1 0.85167351644364D+01 0.00000000000000D+00
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1 2 3 1 -0.22183744723228D+01 -0.16151586867141D-05
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2 2 3 1 -0.22183787718532D+01 0.79540152248904D-05
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3 2 3 1 -0.44367382096072D+01 0.63484557108144D-05
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1 1 1 2 0.57894984148542D-05 0.13129183992801D-05
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2 1 1 2 -0.22183742483506D+01 0.37850257081579D-05
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3 1 1 2 -0.22183744628105D+01 0.16157635140193D-05
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1 2 1 2 0.11760434533273D+02 0.00000000000000D+00
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2 2 1 2 0.75020798490495D+01 -0.51262056527829D-05
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3 2 1 2 0.42583634944572D+01 0.11420891605537D-05
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1 1 2 2 -0.22183698209817D+01 -0.36132110495410D-05
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2 1 2 2 -0.10032919908170D-04 0.43901270391947D-05
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3 1 2 2 -0.22183787570205D+01 -0.79534115374875D-05
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1 2 2 2 0.75020798426474D+01 0.51261999952335D-05
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2 2 2 2 0.11760452103683D+02 0.00000000000000D+00
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3 2 2 2 0.42583733813121D+01 0.87641306994493D-05
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1 1 3 2 -0.22183663284669D+01 -0.45544988250480D-05
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2 1 3 2 -0.22183692987794D+01 -0.36786995840258D-05
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3 1 3 2 -0.44367382094999D+01 -0.63484365193401D-05
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1 2 3 2 0.42583634996831D+01 -0.11419790640909D-05
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2 2 3 2 0.42583733888066D+01 -0.87640237741643D-05
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3 2 3 2 0.85167369571971D+01 0.00000000000000D+00
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