Prussian Blue ICSD23105 Feff 8.20x8 Fe(b) POT SCF 30 4.0000 0, core-hole, AFOLP (folp(0)= 1.150) Abs Z=26 Rmt= 1.237 Rnm= 1.297 K shell Pot 1 Z=26 Rmt= 1.293 Rnm= 1.417 Pot 2 Z= 6 Rmt= 0.725 Rnm= 0.974 Pot 3 Z= 7 Rmt= 0.727 Rnm= 0.970 Pot 4 Z= 8 Rmt= 1.254 Rnm= 1.290 Pot 5 Z= 1 Rmt= 0.517 Rnm= 0.654 Gam_ch=1.309E+00 H-L exch Mu=-7.096E+00 kf=2.667E+00 Vint=-1.976E+01 Rs_int= 1.360 PATH Rmax= 7.000, Keep_limit= 0.00, Heap_limit 0.00 Pwcrit= 2.50% Path 1 icalc 2 ----------------------------------------------------------------------- 2 6.000 1.9183 1.9318 -7.09569 nleg, deg, reff, rnrmav(bohr), edge x y z pot at# 0.0000 0.0000 0.0000 0 26 Fe absorbing atom 0.0000 -1.9183 0.0000 2 6 C k real[2*phc] mag[feff] phase[feff] red factor lambda real[p]@# 0.000 3.1373E+00 1.2137E-04 -5.6506E+00 1.005E+00 2.1232E+01 1.8236E+00 0.100 3.1370E+00 7.0186E-02 -6.0241E+00 1.005E+00 2.1262E+01 1.8262E+00 0.200 3.1362E+00 1.3986E-01 -6.3792E+00 1.005E+00 2.1352E+01 1.8340E+00 0.300 3.1348E+00 2.0845E-01 -6.7155E+00 1.005E+00 2.1496E+01 1.8470E+00 0.400 3.1327E+00 2.7535E-01 -7.0335E+00 1.006E+00 2.1689E+01 1.8650E+00 0.500 3.1300E+00 3.3983E-01 -7.3338E+00 1.006E+00 2.1919E+01 1.8879E+00 0.600 3.1264E+00 4.0115E-01 -7.6172E+00 1.006E+00 2.2175E+01 1.9155E+00 0.700 3.1220E+00 4.5857E-01 -7.8847E+00 1.006E+00 2.2440E+01 1.9477E+00 0.800 3.1165E+00 5.1142E-01 -8.1371E+00 1.007E+00 2.2699E+01 1.9842E+00 0.900 3.1099E+00 5.5919E-01 -8.3756E+00 1.007E+00 2.2932E+01 2.0248E+00 1.000 3.1021E+00 6.0152E-01 -8.6012E+00 1.008E+00 2.3121E+01 2.0694E+00 1.100 3.0928E+00 6.3826E-01 -8.8149E+00 1.009E+00 2.3248E+01 2.1176E+00 1.200 3.0820E+00 6.6944E-01 -9.0174E+00 1.009E+00 2.3297E+01 2.1693E+00 1.300 3.0694E+00 6.9524E-01 -9.2095E+00 1.010E+00 2.3256E+01 2.2243E+00 1.400 3.0550E+00 7.1596E-01 -9.3919E+00 1.011E+00 2.3117E+01 2.2824E+00 1.500 3.0386E+00 7.3194E-01 -9.5649E+00 1.012E+00 2.2878E+01 2.3435E+00 1.600 3.0201E+00 7.4356E-01 -9.7290E+00 1.014E+00 2.2541E+01 2.4073E+00 1.700 2.9993E+00 7.5121E-01 -9.8844E+00 1.015E+00 2.2115E+01 2.4738E+00 1.800 2.9761E+00 7.5523E-01 -1.0031E+01 1.017E+00 2.1613E+01 2.5429E+00 1.900 2.9503E+00 7.5594E-01 -1.0170E+01 1.019E+00 2.1050E+01 2.6144E+00 2.000 2.9219E+00 7.5360E-01 -1.0300E+01 1.022E+00 2.0444E+01 2.6882E+00 2.200 2.8564E+00 7.4062E-01 -1.0535E+01 1.027E+00 1.9174E+01 2.8429E+00 2.400 2.7786E+00 7.1754E-01 -1.0734E+01 1.035E+00 1.7945E+01 3.0066E+00 2.600 2.6898E+00 6.8513E-01 -1.0898E+01 1.043E+00 1.6874E+01 3.1793E+00 2.800 2.5920E+00 6.4383E-01 -1.1035E+01 1.036E+00 1.6057E+01 3.3617E+00 3.000 2.4174E+00 5.8912E-01 -1.1109E+01 1.008E+00 1.5568E+01 3.5671E+00 3.200 2.2689E+00 5.8215E-01 -1.1221E+01 1.132E+00 8.3430E+00 3.7564E+00 3.400 2.2089E+00 5.5540E-01 -1.1385E+01 1.182E+00 6.8776E+00 3.9101E+00 3.600 2.1573E+00 5.1234E-01 -1.1547E+01 1.209E+00 6.2318E+00 4.0607E+00 3.800 2.0869E+00 4.6226E-01 -1.1685E+01 1.218E+00 5.8976E+00 4.2200E+00 4.000 2.0105E+00 4.1199E-01 -1.1820E+01 1.220E+00 5.7333E+00 4.3833E+00 4.200 1.9302E+00 3.6481E-01 -1.1953E+01 1.214E+00 5.6702E+00 4.5504E+00 4.400 1.8475E+00 3.2362E-01 -1.2088E+01 1.205E+00 5.6735E+00 4.7207E+00 4.600 1.7632E+00 2.8873E-01 -1.2225E+01 1.195E+00 5.7238E+00 4.8940E+00 4.800 1.6784E+00 2.6066E-01 -1.2366E+01 1.182E+00 5.8093E+00 5.0700E+00 5.000 1.5934E+00 2.3879E-01 -1.2506E+01 1.170E+00 5.9222E+00 5.2484E+00 5.200 1.5081E+00 2.2319E-01 -1.2645E+01 1.159E+00 6.0575E+00 5.4289E+00 5.400 1.4232E+00 2.1245E-01 -1.2779E+01 1.148E+00 6.2113E+00 5.6113E+00 5.600 1.3382E+00 2.0574E-01 -1.2904E+01 1.138E+00 6.3809E+00 5.7953E+00 5.800 1.2530E+00 2.0164E-01 -1.3017E+01 1.128E+00 6.5644E+00 5.9809E+00 6.000 1.1674E+00 1.9882E-01 -1.3119E+01 1.119E+00 6.7601E+00 6.1678E+00 6.500 9.5121E-01 1.9094E-01 -1.3328E+01 1.098E+00 7.2954E+00 6.6400E+00 7.000 7.3486E-01 1.7484E-01 -1.3497E+01 1.077E+00 7.8866E+00 7.1179E+00 7.500 5.2551E-01 1.4977E-01 -1.3660E+01 1.057E+00 8.5251E+00 7.6001E+00 8.000 3.2967E-01 1.2100E-01 -1.3838E+01 1.039E+00 9.2052E+00 8.0857E+00 8.500 1.4685E-01 9.5183E-02 -1.4039E+01 1.023E+00 9.9230E+00 8.5739E+00 9.000 -3.0454E-02 7.6771E-02 -1.4243E+01 1.008E+00 1.0676E+01 9.0640E+00 9.500 -2.0734E-01 6.6319E-02 -1.4408E+01 9.958E-01 1.1461E+01 9.5559E+00 10.000 -3.8352E-01 6.1606E-02 -1.4507E+01 9.849E-01 1.2277E+01 1.0049E+01 11.000 -7.1576E-01 5.8191E-02 -1.4612E+01 9.672E-01 1.3996E+01 1.1038E+01 12.000 -1.0098E+00 4.9168E-02 -1.4793E+01 9.583E-01 1.5823E+01 1.2030E+01 13.000 -1.2870E+00 3.6529E-02 -1.5127E+01 9.531E-01 1.7754E+01 1.3024E+01 14.000 -1.5458E+00 3.0037E-02 -1.5382E+01 9.481E-01 1.9781E+01 1.4019E+01 15.000 -1.7775E+00 2.7783E-02 -1.5361E+01 9.466E-01 2.1902E+01 1.5016E+01 16.000 -1.9988E+00 2.5317E-02 -1.5397E+01 9.457E-01 2.4113E+01 1.6013E+01 17.000 -2.2040E+00 2.1202E-02 -1.5676E+01 9.446E-01 2.6410E+01 1.7011E+01 18.000 -2.3912E+00 1.8051E-02 -1.5954E+01 9.450E-01 2.8792E+01 1.8009E+01 19.000 -2.5714E+00 1.4820E-02 -1.5969E+01 9.449E-01 3.1255E+01 1.9007E+01 20.000 -2.7374E+00 1.0934E-02 -1.5885E+01 9.445E-01 3.3797E+01 2.0006E+01