  6722.000   60  2  1     0.00000    -8.31774    -3.56465     5742.321 = E_edge, Z, n_edge, l_edge, Abs_before_edge, VO_interstitial, E_Fermi, Epsii
                          -8.3840941E-19 -2.7385434E-03  9.6156270E-15 -5.5523042E-17  7.6754687E-15 -4.5148282E-17  5.6477499E-19 -5.0821977E-19
                           0.0000000E+00  2.0393793E-31  2.2204460E-16 -2.7191723E-32  1.7745430E-16  0.0000000E+00  0.0000000E+00  0.0000000E+00
    Energy     (001)       r(500)ps_45    i(500)ps_45    r(200)ps_45    i(200)ps_45    r(001)ps_45    i(001)ps_45    r(110)ps_45    i(110)ps_45  
    -7.000  7.4009267E-03  2.3978780E-19 -7.8323224E-04  1.3228812E-04  5.1786795E-20 -5.8007616E-20 -3.5569900E-20  7.0907077E-05  2.8048469E-20
    -6.900  8.0822134E-03  2.8505118E-19 -9.3107857E-04  1.3378461E-04 -1.9203889E-20  3.2542823E-18  3.5570430E-20  8.1882205E-05 -9.3380848E-21
    -6.800  8.8502180E-03  3.3681135E-19 -1.1001457E-03  1.3652721E-04  1.6719209E-20 -6.7332705E-20  0.0000000E+00  9.4345779E-05  1.1553644E-20
    -6.700  9.7044335E-03  3.9545604E-19 -1.2917001E-03  1.4098951E-04  8.8442261E-20 -7.3379992E-20 -7.1142978E-20  1.0833424E-04  5.1998697E-20
    -6.600  1.0644491E-02  4.6136633E-19 -1.5069866E-03  1.4763773E-04 -5.3097845E-20 -8.0525144E-20  7.1144038E-20  1.2388941E-04 -2.3561018E-20
    -6.500  1.1671196E-02  5.3499926E-19 -1.7474979E-03  1.5692081E-04 -5.1962093E-20 -8.8902186E-20  7.1145097E-20  1.4107381E-04 -2.1457182E-20
    -6.400  1.2785664E-02  6.1688734E-19 -2.0149735E-03  1.6923680E-04  9.1904622E-20 -6.7322036E-18 -7.1146157E-20  1.5997333E-04  5.8324182E-20
    -6.300  1.3990826E-02  7.6653361E-19 -2.3114943E-03  1.8497230E-04 -1.1970985E-19 -1.0988153E-19  1.4229443E-19  1.8071389E-04 -5.5338310E-20
    -6.200  1.5290540E-02  8.0806351E-19 -2.6394229E-03  2.0448526E-04 -1.1732240E-19 -1.2277164E-19  1.4229655E-19  2.0345901E-04 -5.2554083E-20
    -6.100  1.6690116E-02  9.1903524E-19 -3.0018960E-03  2.2812920E-04 -1.1442906E-19 -1.3747340E-19  1.4229867E-19  2.2841901E-04 -4.9498618E-20
    -6.000  1.8196748E-02  1.0416562E-18 -3.4024196E-03  2.5626101E-04  1.7374992E-19 -1.5417098E-19 -1.4230079E-19  2.5586367E-04  1.0880534E-19
    -5.900  1.9818934E-02  1.1771406E-18 -3.8449601E-03  2.8924130E-04  1.7779082E-19 -1.7306806E-19 -1.4230291E-19  2.8611546E-04  1.1251114E-19
    -5.800  2.1566477E-02  1.3269766E-18 -4.3343775E-03  3.2746181E-04  4.0101182E-20 -1.9439512E-19  5.5278046E-36  3.1955070E-04  3.9132382E-20
    -5.700  2.3450779E-02  1.4926900E-18 -4.8756566E-03  3.7133860E-04 -2.3927442E-19 -2.1841117E-19  2.8461429E-19  3.5660951E-04 -1.1128051E-19
    -5.600  2.5484428E-02  1.6761978E-18 -5.4750582E-03  4.2130383E-04 -2.3315989E-19 -2.4540150E-19  2.8461853E-19  3.9779510E-04 -1.0623921E-19
    -5.500  2.7777302E-02  1.8899110E-18 -6.1731216E-03  4.7901536E-04  3.4341778E-19 -2.7697331E-19 -2.8462277E-19  4.4649148E-04  2.0963338E-19
    -5.400  3.0168038E-02  2.1170099E-18 -6.9149076E-03  5.4296107E-04 -2.1827014E-19 -3.1115070E-19  2.8462700E-19  4.9816636E-04 -9.3952291E-20
    -5.300  3.2758627E-02  2.3690668E-18 -7.7382148E-03  6.1453208E-04 -2.0950975E-19 -3.4941335E-19  2.8463124E-19  5.5603085E-04 -8.6868476E-20
    -5.200  3.5568383E-02  2.6488959E-18 -8.6522364E-03  6.9426037E-04  8.5019566E-20 -2.6931186E-17  1.1056597E-35  6.2093173E-04  7.6039694E-20
    -5.100  3.8619989E-02  2.9599245E-18 -9.6681664E-03  7.8273912E-04 -4.7369371E-19 -4.3998308E-19  5.6927943E-19  6.9385150E-04 -2.2496047E-19
    -5.000  4.1936778E-02  3.3054951E-18 -1.0796923E-02  8.8056501E-04 -4.6172237E-19 -4.9330988E-19  5.6928791E-19  7.7585715E-04 -2.1492262E-19
    -4.900  4.5545545E-02  3.6896492E-18 -1.2051707E-02  9.8838109E-04  6.9060317E-19 -5.5276411E-19 -5.6929638E-19  8.6816966E-04  4.1625580E-19
    -4.800  4.9473865E-02  4.3521930E-18 -1.3446530E-02  1.1068335E-03 -4.3403034E-19  2.5921604E-17  5.6930486E-19  9.7210140E-04 -1.9089965E-19
    -4.700  5.3752471E-02  4.5916587E-18 -1.4997991E-02  1.2366406E-03 -4.1814256E-19 -2.7233591E-17  5.6931333E-19  1.0891147E-03 -1.7657474E-19
    -4.600  5.8413924E-02  5.1194502E-18 -1.6721946E-02  1.3785521E-03 -4.0077247E-19 -7.7446339E-19  5.6932181E-19  1.2207843E-03 -1.6045501E-19
    -4.500  6.3491356E-02  5.7042682E-18 -1.8632169E-02  1.5333384E-03 -9.5142503E-19 -8.6526242E-19  1.1386606E-18  1.3687449E-03 -4.5229793E-19
    -4.400  6.9019405E-02  6.3515319E-18 -2.0746363E-02  1.7018336E-03  1.3476232E-18  5.2118482E-17 -1.1386775E-18  1.5346947E-03  8.0786422E-19
    -4.300  7.5033014E-02  7.0665831E-18 -2.3081974E-02  1.8849385E-03 -9.0840178E-19 -1.0769771E-18  1.1386945E-18  1.7203274E-03 -4.0926137E-19
    -4.200  8.1566435E-02  7.8539141E-18 -2.5653677E-02  2.0836327E-03  1.3944125E-18 -1.1995255E-18 -1.1387114E-18  1.9272483E-03  8.5595504E-19
    -4.100  8.8652612E-02  8.7166440E-18 -2.8471660E-02  2.2990221E-03 -8.5772675E-19 -1.3342507E-18  1.1387284E-18  2.1568848E-03 -3.5581873E-19
    -4.000  9.6322156E-02  9.1867954E-18 -3.1546086E-02  2.5323549E-03  1.4493972E-18 -1.4818621E-18 -1.1387453E-18  2.4103652E-03  9.1513629E-19
    -3.900  1.0460207E-01  9.7373509E-18 -3.4883186E-02  2.7849869E-03  3.4105126E-19  5.1445319E-17  0.0000000E+00  2.6883771E-03  3.2922037E-19
    -3.800  1.1351194E-01  1.1780885E-17 -3.8480562E-02  3.0585341E-03  3.7455003E-19 -1.8178817E-18  0.0000000E+00  2.9909003E-03  3.6626755E-19
    -3.700  1.2306204E-01  1.2958607E-17 -4.2327419E-02  3.3548316E-03 -1.8678338E-18 -2.0068149E-18  2.2775923E-18  3.3170031E-03 -8.3377594E-19
    -3.600  1.3325150E-01  1.4205777E-17 -4.6401121E-02  3.6759656E-03  2.7288636E-18 -2.2095325E-18 -2.2776262E-18  3.6646219E-03  1.6887686E-18
    -3.500  1.4406509E-01  1.5511479E-17 -5.0666009E-02  4.0242190E-03  2.7715448E-18 -2.4253952E-18 -2.2776601E-18  4.0303304E-03  1.7335720E-18
    -3.400  1.5547141E-01  1.6860775E-17 -5.5073288E-02  4.4020027E-03  5.3907204E-19 -2.6532565E-18  0.0000000E+00  4.4091734E-03  5.3995018E-19
    -3.300  1.6742066E-01  1.8233408E-17 -5.9556795E-02  4.8116620E-03  2.8680434E-18 -2.8913785E-18 -2.2777279E-18  4.7945653E-03  1.8271976E-18
    -3.200  1.7984440E-01  2.1489901E-17 -6.4037952E-02  5.2552233E-03  6.4355799E-19  1.0305019E-16  0.0000000E+00  5.1783437E-03  6.3414326E-19
    -3.100  1.9265379E-01  2.0948462E-17 -6.8425129E-02  5.7339428E-03  7.0218228E-19  1.0280095E-16  8.8480430E-35  5.5509168E-03  6.7976880E-19
    -3.000  2.0574171E-01  2.2231436E-17 -7.2615780E-02  6.2478429E-03  7.6511481E-19 -1.0983086E-16 -8.8481746E-35  5.9016794E-03  7.2272340E-19
    -2.900  2.1898466E-01  2.3422204E-17 -7.6505250E-02  6.7951271E-03  5.3900154E-18 -1.1008107E-16 -4.5557271E-18  6.2195453E-03  3.2419013E-18
    -2.800  2.3224629E-01  2.2604068E-17 -7.9989002E-02  7.3716112E-03  9.0273220E-19  1.0206467E-16  0.0000000E+00  6.4936589E-03  7.9521760E-19
    -2.700  2.4538307E-01  2.5401866E-17 -8.2971532E-02  7.9703072E-03 -3.5819666E-18 -1.1055183E-16  4.5558627E-18  6.7141932E-03 -1.6581013E-18
    -2.600  2.5824926E-01  2.6137000E-17 -8.5372741E-02  8.5811611E-03  5.6089378E-18  1.0163229E-16 -4.5559305E-18  6.8731348E-03  3.3220510E-18
    -2.500  2.7070313E-01  2.6675285E-17 -8.7130971E-02  9.1911543E-03  5.6837058E-18 -4.7493128E-18 -4.5559983E-18  6.9649541E-03  3.3333322E-18
    -2.400  2.8261366E-01  2.7005555E-17 -8.8209750E-02  9.7847873E-03  5.7564703E-18 -4.9051855E-18 -4.5560661E-18  6.9870841E-03  3.3360791E-18
    -2.300  2.9386461E-01  2.7124076E-17 -8.8596882E-02  1.0344856E-02  5.8251245E-18 -5.0283005E-18 -4.5561339E-18  6.9400812E-03  3.3303600E-18
    -2.200  3.0435831E-01  2.7034296E-17 -8.8303627E-02  1.0853556E-02  1.3291334E-18 -5.1154700E-18  8.8492282E-35  6.8274973E-03  8.3609966E-19
    -2.100  3.1403320E-01  2.6746423E-17 -8.7363332E-02  1.1294007E-02 -3.1753512E-18 -5.1647569E-18  4.5562695E-18  6.6557775E-03 -1.6654764E-18
    -2.000  3.2280337E-01  2.6274209E-17 -8.5820912E-02  1.1650442E-02  5.9852109E-18 -5.1748307E-18 -4.5563373E-18  6.4322988E-03  3.2682874E-18
    -1.900  3.3065068E-01  2.5637058E-17 -8.3739753E-02  1.1910756E-02  1.4585987E-18 -5.1461679E-18  8.8496232E-35  6.1669714E-03  7.5521124E-19
    -1.800  3.3756086E-01  2.4855847E-17 -8.1188040E-02  1.2066358E-02  6.0362799E-18 -5.0801550E-18 -4.5564729E-18  5.8698004E-03  3.1994773E-18
    -1.700  3.4353696E-01  2.3952474E-17 -7.8237301E-02  1.2112796E-02  1.4833407E-18 -4.9791713E-18  8.8498866E-35  5.5506794E-03  6.7973973E-19
    -1.600  3.4859598E-01  2.2948940E-17 -7.4959402E-02  1.2049816E-02  6.0343898E-18 -4.8464158E-18 -4.5566085E-18  5.2188576E-03  3.1198363E-18
    -1.500  3.5276716E-01  2.2809054E-17 -7.1423851E-02  1.1881010E-02  1.4549560E-18  2.0774322E-16  0.0000000E+00  4.8825346E-03  5.9791829E-19
    -1.400  3.5608955E-01  1.9783081E-17 -6.7697260E-02  1.1613370E-02 -8.5726806E-19  4.2036296E-16  2.2783721E-18  4.5486898E-03 -6.8336731E-19
    -1.300  3.5860742E-01  1.9545191E-17 -6.3841548E-02  1.1256521E-02  3.6579633E-18 -2.1673246E-16 -2.2784060E-18  4.2229140E-03  1.7575619E-18
    -1.200  3.6037233E-01  1.8342793E-17 -5.9914088E-02  1.0821943E-02  1.3252620E-18 -2.1651668E-16  0.0000000E+00  3.9095316E-03  4.7876372E-19
    -1.100  3.6143952E-01  1.7134449E-17 -5.5967205E-02  1.0322219E-02  1.2640655E-18  2.0859295E-16 -8.8506767E-35  3.6116629E-03  4.4228653E-19
    -1.000  3.6186775E-01  1.5934405E-17 -5.2047435E-02  9.7702809E-03  3.4760592E-18 -3.6120420E-18 -2.2785077E-18  3.3313398E-03  1.6484346E-18
    -0.900  3.6171646E-01  1.4755265E-17 -4.8195945E-02  9.1788380E-03 -1.1555719E-18 -3.3722379E-18  2.2785416E-18  3.0697196E-03 -8.6457523E-19
    -0.800  3.6104647E-01  1.3607658E-17 -4.4447452E-02  8.5598452E-03 -1.2314081E-18 -3.1322931E-18  2.2785755E-18  2.8271813E-03 -8.9429507E-19
    -0.700  3.5991723E-01  1.2500511E-17 -4.0831115E-02  7.9242254E-03 -1.3092804E-18  4.2201349E-16  2.2786094E-18  2.6035719E-03 -9.2169688E-19
    -0.600  3.5838732E-01  1.1912132E-17 -3.7369739E-02  7.2815856E-03 -1.3880124E-18 -2.6621710E-18  2.2786433E-18  2.3982729E-03 -9.4685638E-19
    -0.500  3.5651266E-01  1.0905251E-17 -3.4080884E-02  6.6401978E-03  8.1316284E-19 -2.1489643E-16  0.0000000E+00  2.2104063E-03  2.7068776E-19
    -0.400  3.5434665E-01  9.4834435E-18 -3.0976300E-02  6.0069065E-03  1.8755035E-18  2.1024622E-16 -1.1393555E-18  2.0388515E-03  8.6997270E-19
    -0.300  3.5203109E-01  8.5325590E-18 -2.7870373E-02  5.3450765E-03 -4.8534942E-19  2.1047301E-16  1.1393725E-18  1.8728330E-03 -3.9095456E-19
    -0.200  3.4939982E-01  8.1707394E-18 -2.5148927E-02  4.7423138E-03 -5.5918109E-19 -1.7932212E-18  1.1393894E-18  1.7303769E-03 -4.0840906E-19
    -0.100  3.4661526E-01  6.9257622E-18 -2.2622003E-02  4.1610924E-03 -6.3037479E-19  4.2334388E-16  1.1394064E-18  1.6004577E-03 -4.2432828E-19
     0.000  3.4371539E-01  6.2103198E-18 -2.0285114E-02  3.6036509E-03  1.5812671E-18  2.1105479E-16 -1.1394233E-18  1.4817916E-03  8.0179171E-19
     0.500  3.2851922E-01  3.4164824E-18 -1.1159447E-02  1.2045275E-03  1.4750720E-19 -6.5930379E-19  0.0000000E+00  1.0173661E-03  1.2458731E-19
     1.000  3.1380942E-01  1.6155952E-18 -5.2771088E-03 -5.6947251E-04 -3.5477080E-19 -9.9078156E-20  2.8489821E-19  6.8355986E-04 -7.1396540E-20
     1.500  3.0033664E-01  4.3465424E-19 -1.4197354E-03 -1.8082056E-03 -2.9269751E-19  3.0887116E-19  7.1229850E-20  4.0295900E-04  1.0567302E-20
     2.000  2.8818422E-01 -3.7350624E-19  1.2200043E-03 -2.5922564E-03 -2.4618055E-19  5.9687331E-19 -7.1235147E-20  1.4089387E-04  5.6036149E-20
     2.500  2.7699291E-01 -9.7044418E-19  3.1698159E-03 -3.0076682E-03 -5.1086918E-19  7.9143434E-19  1.4248089E-19 -1.1693708E-04 -9.1890350E-20
     3.000  2.6631999E-01 -1.4237821E-18  4.6505788E-03 -3.1421745E-03 -3.8479269E-19  9.1292515E-19  0.0000000E+00 -3.6624760E-04 -4.4850914E-20
     3.500  2.5593452E-01 -1.7605814E-18  5.7506852E-03 -3.0846691E-03 -9.2611708E-20  9.7953652E-19 -2.8500415E-19 -5.9575022E-04  8.2207441E-20
     4.000  2.4579872E-01 -1.9946996E-18  6.5153986E-03 -2.9176661E-03 -6.4245927E-19  2.1361121E-16  2.8502534E-19 -7.9584357E-04 -2.5263444E-19
     4.500  2.3598536E-01 -2.1408706E-18  6.9928448E-03 -2.7063136E-03 -6.1659811E-19  1.0144479E-18  2.8504653E-19 -9.6226016E-04 -2.7302545E-19
     5.000  2.2658467E-01 -2.2156082E-18  7.2369645E-03 -2.4929572E-03 -5.9049154E-19  1.0081040E-18  2.8506772E-19 -1.0951412E-03 -2.8930969E-19
     5.500  2.1766665E-01 -2.2359699E-18  7.3034732E-03 -2.2978506E-03 -2.8139624E-19  9.9548870E-19  0.0000000E+00 -1.1973386E-03 -1.4662685E-19
     6.000  2.0926145E-01 -2.2158044E-18  7.2376056E-03 -2.1237393E-03 -5.4531929E-19  1.0731161E-16  2.8511010E-19 -1.2726501E-03 -3.1107061E-19
     6.500  2.0138075E-01 -1.6955644E-18  7.0794653E-03 -1.9625538E-03 -2.4033558E-19  1.0729786E-16  0.0000000E+00 -1.3252303E-03 -1.6228854E-19
     7.000  1.9400387E-01 -2.1013967E-18  6.8639093E-03 -1.8018119E-03 -2.2065103E-19  9.2874485E-19  0.0000000E+00 -1.3588752E-03 -1.6640872E-19
     7.500  1.8708122E-01 -2.4938537E-18  6.6044355E-03 -1.6308701E-03 -4.8502580E-19  8.9237307E-19  2.8517366E-19 -1.3766370E-03 -3.2383952E-19
     8.000  1.8054425E-01 -1.9316295E-18  6.3093891E-03 -1.4452274E-03 -1.7698346E-19  1.0721205E-16 -1.1078326E-35 -1.3805706E-03 -1.6906555E-19
     8.500  1.7432157E-01 -1.8334144E-18  5.9885837E-03 -1.2478545E-03 -4.3816386E-19  1.0716754E-16  2.8521604E-19 -1.3715503E-03 -3.2323967E-19
     9.000  1.6834870E-01 -1.7238340E-18  5.6306551E-03 -1.0477916E-03 -4.1368524E-19  7.3737084E-19  2.8523723E-19 -1.3495116E-03 -3.2055233E-19
     9.500  1.6258679E-01 -1.6051295E-18  5.2429241E-03 -8.5728281E-04 -3.9037661E-19  6.7735969E-19  2.8525841E-19 -1.3140929E-03 -3.1622646E-19
    10.000  1.5708281E-01 -1.4751851E-18  4.8184795E-03 -6.8872918E-04 -8.4342213E-20  6.1806569E-19  0.0000000E+00 -1.2651825E-03 -1.5493506E-19
    11.000  1.4677320E-01 -1.1878724E-18  3.8800140E-03 -4.4770617E-04 -1.9755478E-19 -1.0590121E-16  1.4266099E-19 -1.1315094E-03 -2.1623358E-19
    12.000  1.3771363E-01 -8.8205723E-19  2.8811127E-03 -3.4418105E-04 -1.8489823E-19  4.2583146E-19  1.4268218E-19 -9.6383970E-04 -1.9571217E-19
    13.000  1.3038826E-01 -5.8894776E-19  1.9237129E-03 -3.3560134E-04  3.0287446E-20  3.6193254E-19 -7.1351683E-20 -7.8875601E-04 -5.7745921E-20
    14.000  1.2505662E-01 -3.3095535E-19  1.0810179E-03 -3.5643813E-04 -4.3649639E-20  3.0998317E-19  0.0000000E+00 -6.2674811E-04 -7.6751971E-20
    15.000  1.2172298E-01 -1.1428646E-19  3.7330023E-04 -3.4648565E-04 -2.4579204E-20  2.5790184E-19 -1.7843218E-20 -4.8613741E-04 -4.9818402E-20
    16.000  1.2031144E-01  6.5608920E-20 -2.1430207E-04 -2.6719581E-04 -4.1648118E-20  1.9615804E-19  8.9229332E-21 -3.6716297E-04 -4.9820879E-20
    17.000  1.2076940E-01  2.1712736E-19 -7.0921520E-04 -1.1546658E-04 -4.9854009E-20  1.2280670E-19  3.5697030E-20 -2.6650410E-04 -5.2070617E-20
    18.000  1.2288293E-01  3.4593039E-19 -1.1299317E-03  6.9890273E-05 -6.2879588E-20  4.5763688E-20  7.1404654E-20 -1.7915782E-04 -6.0814261E-20
    19.000  1.2631399E-01  4.5250755E-19 -1.4780506E-03  2.0223227E-04 -4.6683502E-20 -1.4185312E-20  7.1415248E-20 -1.0278511E-04 -5.1467377E-20
    20.000  1.3056023E-01  5.3403345E-19 -1.7443432E-03  1.8234146E-04  9.3789245E-20 -3.2378185E-20 -7.1425842E-20 -3.7144229E-05  3.4337309E-20
