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need ZnSe feff.dat file for Jupyter example
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| Structure from AMSCIFDB, AMS_ID: 11535 Feff8L (EXAFS) 0.1 | ||
| Mineral Name: Stilleite | ||
| Journal: Crystal Structures 1, pp. 85-237 (1963) | ||
| Authors: Wyckoff R W G | ||
| Title1: Second edition. Interscience Publishers, New York, New York | ||
| Title2: Note: ZnS structure, sphalerite structure | ||
| Formula: ZnSe | ||
| SpaceGroup: F-43m | ||
| # sites: 2 | ||
| POT Non-SCF, core-hole, AFOLP (folp(0)= 1.150) | ||
| Abs Z=30 Rmt= 1.384 Rnm= 1.531 K shell | ||
| Pot 1 Z=34 Rmt= 1.437 Rnm= 1.591 | ||
| Pot 2 Z=30 Rmt= 1.385 Rnm= 1.534 | ||
| Gam_ch=1.897E+00 H-L exch | ||
| Mu=-1.408E+00 kf=1.778E+00 Vint=-1.345E+01 Rs_int= 2.040 | ||
| PATH Rmax= 6.500, Keep_limit= 0.00, Heap_limit 0.00 Pwcrit= 2.50% | ||
| Path 1 icalc 2 | ||
| ----------------------------------------------------------------------- | ||
| 2 4.000 2.4541 2.9641 -1.40827 nleg, deg, reff, rnrmav(bohr), edge | ||
| x y z pot at# | ||
| -0.0000 -0.0000 -0.0000 0 30 Zn absorbing atom | ||
| 1.4169 1.4169 1.4169 1 34 Se | ||
| k real[2*phc] mag[feff] phase[feff] red factor lambda real[p]@# | ||
| 0.000 4.5810E+00 6.9458E-06 -3.8562E+00 9.864E-01 1.4292E+01 1.7793E+00 | ||
| 0.100 4.5815E+00 5.8805E-02 -4.3355E+00 9.868E-01 1.4313E+01 1.7820E+00 | ||
| 0.200 4.5828E+00 1.1583E-01 -4.7921E+00 9.880E-01 1.4376E+01 1.7901E+00 | ||
| 0.300 4.5846E+00 1.6935E-01 -5.2262E+00 9.900E-01 1.4475E+01 1.8034E+00 | ||
| 0.400 4.5866E+00 2.1789E-01 -5.6375E+00 9.926E-01 1.4603E+01 1.8220E+00 | ||
| 0.500 4.5882E+00 2.6012E-01 -6.0265E+00 9.959E-01 1.4747E+01 1.8456E+00 | ||
| 0.600 4.5887E+00 2.9499E-01 -6.3933E+00 9.998E-01 1.4894E+01 1.8741E+00 | ||
| 0.700 4.5875E+00 3.2169E-01 -6.7384E+00 1.004E+00 1.5030E+01 1.9073E+00 | ||
| 0.800 4.5839E+00 3.3967E-01 -7.0622E+00 1.009E+00 1.5137E+01 1.9451E+00 | ||
| 0.900 4.5770E+00 3.4862E-01 -7.3652E+00 1.014E+00 1.5200E+01 1.9871E+00 | ||
| 1.000 4.5664E+00 3.4853E-01 -7.6484E+00 1.020E+00 1.5207E+01 2.0333E+00 | ||
| 1.100 4.5514E+00 3.3996E-01 -7.9133E+00 1.026E+00 1.5147E+01 2.0835E+00 | ||
| 1.200 4.5314E+00 3.2293E-01 -8.1610E+00 1.032E+00 1.5018E+01 2.1376E+00 | ||
| 1.300 4.5060E+00 2.9875E-01 -8.3944E+00 1.039E+00 1.4819E+01 2.1955E+00 | ||
| 1.400 4.4748E+00 2.6879E-01 -8.6173E+00 1.046E+00 1.4558E+01 2.2572E+00 | ||
| 1.500 4.4373E+00 2.3497E-01 -8.8355E+00 1.053E+00 1.4248E+01 2.3225E+00 | ||
| 1.600 4.3934E+00 1.9961E-01 -9.0580E+00 1.060E+00 1.3905E+01 2.3916E+00 | ||
| 1.700 4.3426E+00 1.6552E-01 -9.2997E+00 1.067E+00 1.3551E+01 2.4645E+00 | ||
| 1.800 4.2845E+00 1.3612E-01 -9.5792E+00 1.074E+00 1.3208E+01 2.5412E+00 | ||
| 1.900 4.2189E+00 1.1536E-01 -9.9095E+00 1.079E+00 1.2902E+01 2.6221E+00 | ||
| 2.000 4.1453E+00 1.0624E-01 -1.0269E+01 1.083E+00 1.2659E+01 2.7072E+00 | ||
| 2.200 3.9309E+00 1.2358E-01 -1.0716E+01 1.118E+00 1.0946E+01 2.9073E+00 | ||
| 2.400 3.8390E+00 1.4855E-01 -1.0999E+01 1.291E+00 6.6320E+00 3.0672E+00 | ||
| 2.600 3.8228E+00 1.6888E-01 -1.1303E+01 1.337E+00 5.8099E+00 3.1970E+00 | ||
| 2.800 3.7723E+00 1.8498E-01 -1.1482E+01 1.344E+00 5.4354E+00 3.3385E+00 | ||
| 3.000 3.7045E+00 1.8963E-01 -1.1572E+01 1.331E+00 5.2886E+00 3.4869E+00 | ||
| 3.200 3.6256E+00 1.8007E-01 -1.1600E+01 1.312E+00 5.2649E+00 3.6414E+00 | ||
| 3.400 3.5389E+00 1.5968E-01 -1.1556E+01 1.284E+00 5.3189E+00 3.8012E+00 | ||
| 3.600 3.4479E+00 1.3769E-01 -1.1394E+01 1.260E+00 5.4267E+00 3.9659E+00 | ||
| 3.800 3.3541E+00 1.3035E-01 -1.1096E+01 1.230E+00 5.5746E+00 4.1346E+00 | ||
| 4.000 3.2570E+00 1.5306E-01 -1.0808E+01 1.205E+00 5.7539E+00 4.3070E+00 | ||
| 4.200 3.1584E+00 1.9961E-01 -1.0673E+01 1.182E+00 5.9588E+00 4.4826E+00 | ||
| 4.400 3.0586E+00 2.5870E-01 -1.0670E+01 1.162E+00 6.1852E+00 4.6609E+00 | ||
| 4.600 2.9570E+00 3.2184E-01 -1.0723E+01 1.142E+00 6.4301E+00 4.8416E+00 | ||
| 4.800 2.8537E+00 3.8506E-01 -1.0814E+01 1.125E+00 6.6914E+00 5.0243E+00 | ||
| 5.000 2.7490E+00 4.4543E-01 -1.0911E+01 1.111E+00 6.9673E+00 5.2089E+00 | ||
| 5.200 2.6434E+00 5.0055E-01 -1.1006E+01 1.094E+00 7.2563E+00 5.3951E+00 | ||
| 5.400 2.5369E+00 5.4762E-01 -1.1093E+01 1.081E+00 7.5576E+00 5.5826E+00 | ||
| 5.600 2.4304E+00 5.8645E-01 -1.1171E+01 1.069E+00 7.8700E+00 5.7714E+00 | ||
| 5.800 2.3247E+00 6.1732E-01 -1.1243E+01 1.057E+00 8.1929E+00 5.9612E+00 | ||
| 6.000 2.2208E+00 6.4196E-01 -1.1310E+01 1.046E+00 8.5257E+00 6.1520E+00 | ||
| 6.500 1.9695E+00 6.8410E-01 -1.1456E+01 1.022E+00 9.3976E+00 6.6323E+00 | ||
| 7.000 1.7330E+00 7.1458E-01 -1.1601E+01 1.002E+00 1.0321E+01 7.1164E+00 | ||
| 7.500 1.5076E+00 7.3125E-01 -1.1748E+01 9.885E-01 1.1293E+01 7.6035E+00 | ||
| 8.000 1.2883E+00 7.2531E-01 -1.1885E+01 9.778E-01 1.2307E+01 8.0928E+00 | ||
| 8.500 1.0781E+00 7.0110E-01 -1.2010E+01 9.691E-01 1.3363E+01 8.5839E+00 | ||
| 9.000 8.7828E-01 6.7042E-01 -1.2128E+01 9.615E-01 1.4458E+01 9.0763E+00 | ||
| 9.500 6.9038E-01 6.4046E-01 -1.2245E+01 9.549E-01 1.5589E+01 9.5698E+00 | ||
| 10.000 5.1274E-01 6.0790E-01 -1.2364E+01 9.489E-01 1.6755E+01 1.0064E+01 | ||
| 11.000 1.7155E-01 5.2760E-01 -1.2590E+01 9.362E-01 1.9188E+01 1.1055E+01 | ||
| 12.000 -1.4917E-01 4.5501E-01 -1.2806E+01 9.267E-01 2.1746E+01 1.2048E+01 | ||
| 13.000 -4.4391E-01 3.8779E-01 -1.3025E+01 9.216E-01 2.4423E+01 1.3043E+01 | ||
| 14.000 -7.1858E-01 3.2880E-01 -1.3239E+01 9.192E-01 2.7210E+01 1.4038E+01 | ||
| 15.000 -9.7195E-01 2.8304E-01 -1.3442E+01 9.185E-01 3.0102E+01 1.5034E+01 | ||
| 16.000 -1.2081E+00 2.4821E-01 -1.3643E+01 9.190E-01 3.3095E+01 1.6031E+01 | ||
| 17.000 -1.4282E+00 2.2639E-01 -1.3866E+01 9.200E-01 3.6184E+01 1.7029E+01 | ||
| 18.000 -1.6333E+00 2.0332E-01 -1.4128E+01 9.215E-01 3.9364E+01 1.8026E+01 | ||
| 19.000 -1.8261E+00 1.7885E-01 -1.4392E+01 9.232E-01 4.2633E+01 1.9024E+01 | ||
| 20.000 -2.0066E+00 1.5555E-01 -1.4664E+01 9.250E-01 4.5985E+01 2.0023E+01 |