mirror of https://gitlab.com/QEF/q-e.git
1502 lines
148 KiB
Plaintext
1502 lines
148 KiB
Plaintext
# Energy(Ry) Total X Y Z
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0.40000000E+00 0.14265145E+00 0.71386307E-01 0.71265124E-01 0.15269824E-07
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0.40020000E+00 0.14333400E+00 0.71727851E-01 0.71606137E-01 0.15342020E-07
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0.40040000E+00 0.14402110E+00 0.72071669E-01 0.71949420E-01 0.15414690E-07
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0.40060000E+00 0.14471279E+00 0.72417781E-01 0.72294993E-01 0.15487839E-07
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0.40080000E+00 0.14540910E+00 0.72766206E-01 0.72642876E-01 0.15561471E-07
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0.40100000E+00 0.14611007E+00 0.73116965E-01 0.72993090E-01 0.15635589E-07
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0.40120000E+00 0.14681575E+00 0.73470078E-01 0.73345655E-01 0.15710199E-07
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0.40140000E+00 0.14752617E+00 0.73825567E-01 0.73700592E-01 0.15785303E-07
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0.40160000E+00 0.14824139E+00 0.74183451E-01 0.74057921E-01 0.15860908E-07
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0.40180000E+00 0.14896143E+00 0.74543753E-01 0.74417664E-01 0.15937017E-07
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0.40200000E+00 0.14968635E+00 0.74906493E-01 0.74779843E-01 0.16013634E-07
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0.40220000E+00 0.15041619E+00 0.75271693E-01 0.75144478E-01 0.16090764E-07
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0.40240000E+00 0.15115098E+00 0.75639376E-01 0.75511592E-01 0.16168411E-07
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0.40260000E+00 0.15189079E+00 0.76009563E-01 0.75881207E-01 0.16246580E-07
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0.40280000E+00 0.15263564E+00 0.76382277E-01 0.76253345E-01 0.16325276E-07
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0.40300000E+00 0.15338559E+00 0.76757540E-01 0.76628029E-01 0.16404503E-07
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0.40320000E+00 0.15414067E+00 0.77135375E-01 0.77005281E-01 0.16484266E-07
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0.40340000E+00 0.15490095E+00 0.77515806E-01 0.77385126E-01 0.16564569E-07
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0.40360000E+00 0.15566646E+00 0.77898855E-01 0.77767585E-01 0.16645418E-07
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0.40380000E+00 0.15643725E+00 0.78284547E-01 0.78152683E-01 0.16726818E-07
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0.40400000E+00 0.15721337E+00 0.78672905E-01 0.78540444E-01 0.16808772E-07
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0.40420000E+00 0.15799486E+00 0.79063953E-01 0.78930892E-01 0.16891287E-07
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|
0.40440000E+00 0.15878178E+00 0.79457717E-01 0.79324050E-01 0.16974367E-07
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0.40460000E+00 0.15957418E+00 0.79854220E-01 0.79719945E-01 0.17058018E-07
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|
0.40480000E+00 0.16037211E+00 0.80253488E-01 0.80118601E-01 0.17142244E-07
|
|
0.40500000E+00 0.16117561E+00 0.80655547E-01 0.80520043E-01 0.17227050E-07
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|
0.40520000E+00 0.16198473E+00 0.81060421E-01 0.80924297E-01 0.17312443E-07
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0.40540000E+00 0.16279954E+00 0.81468136E-01 0.81331388E-01 0.17398426E-07
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0.40560000E+00 0.16362008E+00 0.81878719E-01 0.81741344E-01 0.17485007E-07
|
|
0.40580000E+00 0.16444640E+00 0.82292197E-01 0.82154189E-01 0.17572189E-07
|
|
0.40600000E+00 0.16527856E+00 0.82708595E-01 0.82569952E-01 0.17659979E-07
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|
0.40620000E+00 0.16611662E+00 0.83127942E-01 0.82988659E-01 0.17748382E-07
|
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0.40640000E+00 0.16696062E+00 0.83550264E-01 0.83410337E-01 0.17837404E-07
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0.40660000E+00 0.16781062E+00 0.83975589E-01 0.83835014E-01 0.17927050E-07
|
|
0.40680000E+00 0.16866668E+00 0.84403946E-01 0.84262719E-01 0.18017326E-07
|
|
0.40700000E+00 0.16952886E+00 0.84835362E-01 0.84693479E-01 0.18108238E-07
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0.40720000E+00 0.17039721E+00 0.85269867E-01 0.85127323E-01 0.18199792E-07
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0.40740000E+00 0.17127179E+00 0.85707489E-01 0.85564280E-01 0.18291994E-07
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0.40760000E+00 0.17215266E+00 0.86148258E-01 0.86004380E-01 0.18384850E-07
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0.40780000E+00 0.17303987E+00 0.86592203E-01 0.86447652E-01 0.18478365E-07
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0.40800000E+00 0.17393350E+00 0.87039355E-01 0.86894127E-01 0.18572547E-07
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0.40820000E+00 0.17483360E+00 0.87489744E-01 0.87343834E-01 0.18667401E-07
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0.40840000E+00 0.17574022E+00 0.87943401E-01 0.87796805E-01 0.18762934E-07
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0.40860000E+00 0.17665345E+00 0.88400357E-01 0.88253070E-01 0.18859151E-07
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0.40880000E+00 0.17757332E+00 0.88860643E-01 0.88712661E-01 0.18956060E-07
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0.40900000E+00 0.17849992E+00 0.89324292E-01 0.89175610E-01 0.19053667E-07
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0.40920000E+00 0.17943330E+00 0.89791336E-01 0.89641949E-01 0.19151979E-07
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0.40940000E+00 0.18037354E+00 0.90261806E-01 0.90111710E-01 0.19251001E-07
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0.40960000E+00 0.18132068E+00 0.90735737E-01 0.90584928E-01 0.19350742E-07
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0.40980000E+00 0.18227482E+00 0.91213162E-01 0.91061634E-01 0.19451208E-07
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0.41000000E+00 0.18323600E+00 0.91694114E-01 0.91541864E-01 0.19552405E-07
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0.41020000E+00 0.18420430E+00 0.92178629E-01 0.92025650E-01 0.19654341E-07
|
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0.41040000E+00 0.18517979E+00 0.92666740E-01 0.92513029E-01 0.19757023E-07
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0.41060000E+00 0.18616254E+00 0.93158482E-01 0.93004034E-01 0.19860458E-07
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0.41080000E+00 0.18715261E+00 0.93653892E-01 0.93498701E-01 0.19964654E-07
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0.41100000E+00 0.18815009E+00 0.94153005E-01 0.93997067E-01 0.20069617E-07
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0.41120000E+00 0.18915505E+00 0.94655857E-01 0.94499168E-01 0.20175355E-07
|
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0.41140000E+00 0.19016755E+00 0.95162486E-01 0.95005039E-01 0.20281875E-07
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0.41160000E+00 0.19118767E+00 0.95672929E-01 0.95514719E-01 0.20389186E-07
|
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0.41180000E+00 0.19221549E+00 0.96187222E-01 0.96028246E-01 0.20497295E-07
|
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0.41200000E+00 0.19325108E+00 0.96705406E-01 0.96545657E-01 0.20606209E-07
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0.41220000E+00 0.19429453E+00 0.97227517E-01 0.97066991E-01 0.20715937E-07
|
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0.41240000E+00 0.19534590E+00 0.97753596E-01 0.97592287E-01 0.20826487E-07
|
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0.41260000E+00 0.19640529E+00 0.98283682E-01 0.98121585E-01 0.20937866E-07
|
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0.41280000E+00 0.19747276E+00 0.98817815E-01 0.98654925E-01 0.21050083E-07
|
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0.41300000E+00 0.19854840E+00 0.99356036E-01 0.99192347E-01 0.21163147E-07
|
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0.41320000E+00 0.19963230E+00 0.99898386E-01 0.99733893E-01 0.21277064E-07
|
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0.41340000E+00 0.20072453E+00 0.10044491E+00 0.10027960E+00 0.21391845E-07
|
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0.41360000E+00 0.20182518E+00 0.10099564E+00 0.10082952E+00 0.21507498E-07
|
|
0.41380000E+00 0.20293434E+00 0.10155063E+00 0.10138369E+00 0.21624030E-07
|
|
0.41400000E+00 0.20405209E+00 0.10210992E+00 0.10194215E+00 0.21741452E-07
|
|
0.41420000E+00 0.20517852E+00 0.10267355E+00 0.10250495E+00 0.21859772E-07
|
|
0.41440000E+00 0.20631371E+00 0.10324156E+00 0.10307213E+00 0.21978999E-07
|
|
0.41460000E+00 0.20745777E+00 0.10381401E+00 0.10364373E+00 0.22099143E-07
|
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0.41480000E+00 0.20861077E+00 0.10439094E+00 0.10421981E+00 0.22220211E-07
|
|
0.41500000E+00 0.20977281E+00 0.10497239E+00 0.10480041E+00 0.22342215E-07
|
|
0.41520000E+00 0.21094399E+00 0.10555841E+00 0.10538556E+00 0.22465163E-07
|
|
0.41540000E+00 0.21212440E+00 0.10614904E+00 0.10597533E+00 0.22589065E-07
|
|
0.41560000E+00 0.21331413E+00 0.10674434E+00 0.10656976E+00 0.22713931E-07
|
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0.41580000E+00 0.21451328E+00 0.10734436E+00 0.10716890E+00 0.22839770E-07
|
|
0.41600000E+00 0.21572195E+00 0.10794914E+00 0.10777279E+00 0.22966593E-07
|
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0.41620000E+00 0.21694024E+00 0.10855873E+00 0.10838149E+00 0.23094410E-07
|
|
0.41640000E+00 0.21816825E+00 0.10917318E+00 0.10899505E+00 0.23223230E-07
|
|
0.41660000E+00 0.21940608E+00 0.10979255E+00 0.10961351E+00 0.23353065E-07
|
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0.41680000E+00 0.22065384E+00 0.11041688E+00 0.11023693E+00 0.23483924E-07
|
|
0.41700000E+00 0.22191162E+00 0.11104623E+00 0.11086537E+00 0.23615819E-07
|
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0.41720000E+00 0.22317954E+00 0.11168065E+00 0.11149887E+00 0.23748761E-07
|
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0.41740000E+00 0.22445771E+00 0.11232020E+00 0.11213748E+00 0.23882759E-07
|
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0.41760000E+00 0.22574622E+00 0.11296492E+00 0.11278127E+00 0.24017826E-07
|
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0.41780000E+00 0.22704520E+00 0.11361488E+00 0.11343029E+00 0.24153972E-07
|
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0.41800000E+00 0.22835475E+00 0.11427013E+00 0.11408459E+00 0.24291208E-07
|
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0.41820000E+00 0.22967499E+00 0.11493073E+00 0.11474424E+00 0.24429548E-07
|
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0.41840000E+00 0.23100604E+00 0.11559673E+00 0.11540928E+00 0.24569001E-07
|
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0.41860000E+00 0.23234800E+00 0.11626820E+00 0.11607977E+00 0.24709579E-07
|
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0.41880000E+00 0.23370099E+00 0.11694519E+00 0.11675578E+00 0.24851296E-07
|
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0.41900000E+00 0.23506515E+00 0.11762776E+00 0.11743737E+00 0.24994162E-07
|
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0.41920000E+00 0.23644058E+00 0.11831597E+00 0.11812459E+00 0.25138190E-07
|
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0.41940000E+00 0.23782741E+00 0.11900988E+00 0.11881750E+00 0.25283393E-07
|
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0.41960000E+00 0.23922577E+00 0.11970956E+00 0.11951618E+00 0.25429783E-07
|
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0.41980000E+00 0.24063577E+00 0.12041507E+00 0.12022068E+00 0.25577373E-07
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0.42000000E+00 0.24205756E+00 0.12112647E+00 0.12093106E+00 0.25726176E-07
|
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0.42020000E+00 0.24349125E+00 0.12184383E+00 0.12164739E+00 0.25876204E-07
|
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0.42040000E+00 0.24493698E+00 0.12256721E+00 0.12236974E+00 0.26027472E-07
|
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0.42060000E+00 0.24639489E+00 0.12329669E+00 0.12309817E+00 0.26179993E-07
|
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0.42080000E+00 0.24786510E+00 0.12403232E+00 0.12383275E+00 0.26333780E-07
|
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0.42100000E+00 0.24934775E+00 0.12477417E+00 0.12457355E+00 0.26488848E-07
|
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0.42120000E+00 0.25084299E+00 0.12552233E+00 0.12532064E+00 0.26645210E-07
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0.42140000E+00 0.25235095E+00 0.12627684E+00 0.12607408E+00 0.26802880E-07
|
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0.42160000E+00 0.25387178E+00 0.12703780E+00 0.12683396E+00 0.26961874E-07
|
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0.42180000E+00 0.25540562E+00 0.12780526E+00 0.12760033E+00 0.27122204E-07
|
|
0.42200000E+00 0.25695262E+00 0.12857931E+00 0.12837328E+00 0.27283888E-07
|
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0.42220000E+00 0.25851292E+00 0.12936001E+00 0.12915288E+00 0.27446938E-07
|
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0.42240000E+00 0.26008668E+00 0.13014745E+00 0.12993921E+00 0.27611372E-07
|
|
0.42260000E+00 0.26167405E+00 0.13094169E+00 0.13073233E+00 0.27777203E-07
|
|
0.42280000E+00 0.26327518E+00 0.13174282E+00 0.13153233E+00 0.27944449E-07
|
|
0.42300000E+00 0.26489024E+00 0.13255092E+00 0.13233929E+00 0.28113124E-07
|
|
0.42320000E+00 0.26651938E+00 0.13336606E+00 0.13315329E+00 0.28283244E-07
|
|
0.42340000E+00 0.26816276E+00 0.13418833E+00 0.13397440E+00 0.28454827E-07
|
|
0.42360000E+00 0.26982055E+00 0.13501780E+00 0.13480271E+00 0.28627888E-07
|
|
0.42380000E+00 0.27149291E+00 0.13585457E+00 0.13563831E+00 0.28802445E-07
|
|
0.42400000E+00 0.27318001E+00 0.13669871E+00 0.13648127E+00 0.28978514E-07
|
|
0.42420000E+00 0.27488203E+00 0.13755032E+00 0.13733168E+00 0.29156113E-07
|
|
0.42440000E+00 0.27659914E+00 0.13840947E+00 0.13818964E+00 0.29335259E-07
|
|
0.42460000E+00 0.27833151E+00 0.13927626E+00 0.13905522E+00 0.29515970E-07
|
|
0.42480000E+00 0.28007932E+00 0.14015078E+00 0.13992852E+00 0.29698264E-07
|
|
0.42500000E+00 0.28184276E+00 0.14103311E+00 0.14080962E+00 0.29882159E-07
|
|
0.42520000E+00 0.28362201E+00 0.14192335E+00 0.14169863E+00 0.30067674E-07
|
|
0.42540000E+00 0.28541725E+00 0.14282159E+00 0.14259563E+00 0.30254828E-07
|
|
0.42560000E+00 0.28722868E+00 0.14372793E+00 0.14350071E+00 0.30443639E-07
|
|
0.42580000E+00 0.28905648E+00 0.14464247E+00 0.14441398E+00 0.30634128E-07
|
|
0.42600000E+00 0.29090086E+00 0.14556529E+00 0.14533553E+00 0.30826313E-07
|
|
0.42620000E+00 0.29276200E+00 0.14649651E+00 0.14626546E+00 0.31020214E-07
|
|
0.42640000E+00 0.29464012E+00 0.14743621E+00 0.14720387E+00 0.31215853E-07
|
|
0.42660000E+00 0.29653541E+00 0.14838451E+00 0.14815087E+00 0.31413248E-07
|
|
0.42680000E+00 0.29844809E+00 0.14934151E+00 0.14910655E+00 0.31612422E-07
|
|
0.42700000E+00 0.30037836E+00 0.15030730E+00 0.15007102E+00 0.31813395E-07
|
|
0.42720000E+00 0.30232643E+00 0.15128201E+00 0.15104439E+00 0.32016189E-07
|
|
0.42740000E+00 0.30429253E+00 0.15226573E+00 0.15202677E+00 0.32220825E-07
|
|
0.42760000E+00 0.30627687E+00 0.15325858E+00 0.15301826E+00 0.32427325E-07
|
|
0.42780000E+00 0.30827967E+00 0.15426066E+00 0.15401898E+00 0.32635712E-07
|
|
0.42800000E+00 0.31030117E+00 0.15527210E+00 0.15502904E+00 0.32846009E-07
|
|
0.42820000E+00 0.31234159E+00 0.15629300E+00 0.15604856E+00 0.33058239E-07
|
|
0.42840000E+00 0.31440117E+00 0.15732349E+00 0.15707764E+00 0.33272424E-07
|
|
0.42860000E+00 0.31648014E+00 0.15836368E+00 0.15811642E+00 0.33488590E-07
|
|
0.42880000E+00 0.31857874E+00 0.15941369E+00 0.15916502E+00 0.33706759E-07
|
|
0.42900000E+00 0.32069722E+00 0.16047365E+00 0.16022354E+00 0.33926957E-07
|
|
0.42920000E+00 0.32283583E+00 0.16154368E+00 0.16129212E+00 0.34149209E-07
|
|
0.42940000E+00 0.32499482E+00 0.16262390E+00 0.16237089E+00 0.34373539E-07
|
|
0.42960000E+00 0.32717445E+00 0.16371444E+00 0.16345997E+00 0.34599973E-07
|
|
0.42980000E+00 0.32937497E+00 0.16481544E+00 0.16455949E+00 0.34828537E-07
|
|
0.43000000E+00 0.33159665E+00 0.16592703E+00 0.16566958E+00 0.35059259E-07
|
|
0.43020000E+00 0.33383975E+00 0.16704933E+00 0.16679039E+00 0.35292164E-07
|
|
0.43040000E+00 0.33610456E+00 0.16818249E+00 0.16792203E+00 0.35527279E-07
|
|
0.43060000E+00 0.33839135E+00 0.16932665E+00 0.16906466E+00 0.35764633E-07
|
|
0.43080000E+00 0.34070040E+00 0.17048194E+00 0.17021842E+00 0.36004254E-07
|
|
0.43100000E+00 0.34303199E+00 0.17164852E+00 0.17138344E+00 0.36246170E-07
|
|
0.43120000E+00 0.34538642E+00 0.17282651E+00 0.17255987E+00 0.36490410E-07
|
|
0.43140000E+00 0.34776398E+00 0.17401608E+00 0.17374786E+00 0.36737004E-07
|
|
0.43160000E+00 0.35016497E+00 0.17521737E+00 0.17494756E+00 0.36985981E-07
|
|
0.43180000E+00 0.35258969E+00 0.17643053E+00 0.17615912E+00 0.37237373E-07
|
|
0.43200000E+00 0.35503847E+00 0.17765573E+00 0.17738270E+00 0.37491209E-07
|
|
0.43220000E+00 0.35751160E+00 0.17889311E+00 0.17861845E+00 0.37747522E-07
|
|
0.43240000E+00 0.36000941E+00 0.18014283E+00 0.17986654E+00 0.38006342E-07
|
|
0.43260000E+00 0.36253222E+00 0.18140507E+00 0.18112712E+00 0.38267703E-07
|
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|
|
0.69620000E+00 0.52835218E-01 0.26446081E-01 0.26389131E-01 0.58817250E-08
|
|
0.69640000E+00 0.52746355E-01 0.26401600E-01 0.26344749E-01 0.58717601E-08
|
|
0.69660000E+00 0.52657740E-01 0.26357243E-01 0.26300491E-01 0.58618233E-08
|
|
0.69680000E+00 0.52569371E-01 0.26313009E-01 0.26256356E-01 0.58519142E-08
|
|
0.69700000E+00 0.52481247E-01 0.26268898E-01 0.26212343E-01 0.58420327E-08
|
|
0.69720000E+00 0.52393367E-01 0.26224909E-01 0.26168453E-01 0.58321789E-08
|
|
0.69740000E+00 0.52305731E-01 0.26181042E-01 0.26124684E-01 0.58223526E-08
|
|
0.69760000E+00 0.52218338E-01 0.26137296E-01 0.26081036E-01 0.58125536E-08
|
|
0.69780000E+00 0.52131186E-01 0.26093671E-01 0.26037509E-01 0.58027819E-08
|
|
0.69800000E+00 0.52044275E-01 0.26050167E-01 0.25994102E-01 0.57930374E-08
|
|
0.69820000E+00 0.51957603E-01 0.26006783E-01 0.25950815E-01 0.57833199E-08
|
|
0.69840000E+00 0.51871171E-01 0.25963518E-01 0.25907647E-01 0.57736294E-08
|
|
0.69860000E+00 0.51784976E-01 0.25920373E-01 0.25864598E-01 0.57639657E-08
|
|
0.69880000E+00 0.51699018E-01 0.25877346E-01 0.25821667E-01 0.57543288E-08
|
|
0.69900000E+00 0.51613297E-01 0.25834437E-01 0.25778854E-01 0.57447186E-08
|
|
0.69920000E+00 0.51527811E-01 0.25791646E-01 0.25736159E-01 0.57351349E-08
|
|
0.69940000E+00 0.51442559E-01 0.25748973E-01 0.25693581E-01 0.57255776E-08
|
|
0.69960000E+00 0.51357541E-01 0.25706416E-01 0.25651119E-01 0.57160467E-08
|
|
0.69980000E+00 0.51272756E-01 0.25663976E-01 0.25608774E-01 0.57065421E-08
|