1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
|
As-O Single Scatering Feff X7 7.00
Abs Z=33 Rmt= 1.346 Rnm= 1.458 K shell
Pot 1 Z= 8 Rmt= 1.132 Rnm= 1.226
Gam_ch=2.574E+00 H-L exch
Mu=-7.290E-01 kf=1.817E+00 Vint=-1.330E+01 Rs_int= 1.996
Path 1 icalc 2
-----------------------------------------------------------------------
2 4.000 2.0000 2.4180 -0.72895 nleg, deg, reff, rnrmav(bohr), edge
x y z pot at#
0.0000 0.0000 0.0000 0 33 As absorbing atom
-1.1547 -1.1547 1.1547 1 8 O
k real[2*phc] mag[feff] phase[feff] red factor lambda real[p]@#
0.000 5.1388E+00 0.0000E+00 -3.3307E+00 1.166E+00 1.0770E+01 1.8189E+00
0.100 5.1344E+00 6.1024E-02 -3.7202E+00 1.165E+00 1.0785E+01 1.8216E+00
0.200 5.1215E+00 1.2113E-01 -4.0888E+00 1.164E+00 1.0831E+01 1.8295E+00
0.300 5.1000E+00 1.7946E-01 -4.4370E+00 1.162E+00 1.0904E+01 1.8425E+00
0.400 5.0704E+00 2.3525E-01 -4.7653E+00 1.159E+00 1.1000E+01 1.8607E+00
0.500 5.0331E+00 2.8789E-01 -5.0744E+00 1.156E+00 1.1113E+01 1.8838E+00
0.600 4.9883E+00 3.3692E-01 -5.3652E+00 1.153E+00 1.1235E+01 1.9117E+00
0.700 4.9367E+00 3.8201E-01 -5.6385E+00 1.149E+00 1.1358E+01 1.9442E+00
0.800 4.8788E+00 4.2303E-01 -5.8951E+00 1.146E+00 1.1472E+01 1.9811E+00
0.900 4.8149E+00 4.5993E-01 -6.1356E+00 1.143E+00 1.1568E+01 2.0224E+00
1.000 4.7457E+00 4.9277E-01 -6.3608E+00 1.141E+00 1.1638E+01 2.0677E+00
1.100 4.6714E+00 5.2171E-01 -6.5709E+00 1.139E+00 1.1674E+01 2.1170E+00
1.200 4.5926E+00 5.4691E-01 -6.7662E+00 1.138E+00 1.1671E+01 2.1701E+00
1.300 4.5095E+00 5.6860E-01 -6.9469E+00 1.137E+00 1.1628E+01 2.2269E+00
1.400 4.4223E+00 5.8701E-01 -7.1128E+00 1.137E+00 1.1544E+01 2.2875E+00
1.500 4.3311E+00 6.0237E-01 -7.2636E+00 1.138E+00 1.1425E+01 2.3516E+00
1.600 4.2361E+00 6.1488E-01 -7.3988E+00 1.139E+00 1.1277E+01 2.4194E+00
1.700 4.1371E+00 6.2479E-01 -7.5178E+00 1.140E+00 1.1112E+01 2.4909E+00
1.800 4.0340E+00 6.3224E-01 -7.6197E+00 1.142E+00 1.0942E+01 2.5662E+00
1.900 3.9265E+00 6.3741E-01 -7.7034E+00 1.143E+00 1.0784E+01 2.6454E+00
2.000 3.8140E+00 6.4043E-01 -7.7675E+00 1.144E+00 1.0656E+01 2.7286E+00
2.200 3.5412E+00 6.2608E-01 -7.7734E+00 1.141E+00 1.0588E+01 2.9212E+00
2.400 3.3348E+00 6.0873E-01 -7.9060E+00 1.326E+00 6.3399E+00 3.0950E+00
2.600 3.2630E+00 6.1122E-01 -8.2088E+00 1.385E+00 5.5311E+00 3.2257E+00
2.800 3.1712E+00 6.1714E-01 -8.4568E+00 1.391E+00 5.1562E+00 3.3646E+00
3.000 3.0548E+00 6.1601E-01 -8.6477E+00 1.385E+00 5.0060E+00 3.5116E+00
3.200 2.9335E+00 6.0817E-01 -8.8084E+00 1.370E+00 4.9748E+00 3.6647E+00
3.400 2.8094E+00 5.9443E-01 -8.9455E+00 1.348E+00 5.0179E+00 3.8232E+00
3.600 2.6810E+00 5.7599E-01 -9.0649E+00 1.322E+00 5.1121E+00 3.9866E+00
3.800 2.5471E+00 5.5467E-01 -9.1693E+00 1.293E+00 5.2441E+00 4.1541E+00
4.000 2.4076E+00 5.3121E-01 -9.2629E+00 1.264E+00 5.4055E+00 4.3254E+00
4.200 2.2634E+00 5.0397E-01 -9.3502E+00 1.237E+00 5.5909E+00 4.5000E+00
4.400 2.1162E+00 4.7625E-01 -9.4336E+00 1.212E+00 5.7962E+00 4.6773E+00
4.600 1.9668E+00 4.4901E-01 -9.5139E+00 1.187E+00 6.0186E+00 4.8571E+00
4.800 1.8168E+00 4.2150E-01 -9.5924E+00 1.166E+00 6.2561E+00 5.0391E+00
5.000 1.6674E+00 3.9510E-01 -9.6684E+00 1.145E+00 6.5069E+00 5.2229E+00
5.200 1.5196E+00 3.6994E-01 -9.7411E+00 1.126E+00 6.7697E+00 5.4084E+00
5.400 1.3739E+00 3.4562E-01 -9.8095E+00 1.108E+00 7.0435E+00 5.5953E+00
5.600 1.2313E+00 3.2208E-01 -9.8734E+00 1.092E+00 7.3275E+00 5.7835E+00
5.800 1.0926E+00 3.0015E-01 -9.9332E+00 1.076E+00 7.6208E+00 5.9727E+00
6.000 9.5749E-01 2.7930E-01 -9.9886E+00 1.063E+00 7.9230E+00 6.1630E+00
6.500 6.3515E-01 2.3488E-01 -1.0110E+01 1.032E+00 8.7137E+00 6.6422E+00
7.000 3.2955E-01 2.0104E-01 -1.0218E+01 1.010E+00 9.5503E+00 7.1254E+00
7.500 3.3168E-02 1.7644E-01 -1.0328E+01 9.951E-01 1.0428E+01 7.6117E+00
8.000 -2.5603E-01 1.5726E-01 -1.0443E+01 9.843E-01 1.1344E+01 8.1004E+00
8.500 -5.3425E-01 1.3982E-01 -1.0554E+01 9.750E-01 1.2294E+01 8.5909E+00
9.000 -7.9647E-01 1.2285E-01 -1.0654E+01 9.664E-01 1.3278E+01 9.0828E+00
9.500 -1.0415E+00 1.0761E-01 -1.0741E+01 9.588E-01 1.4293E+01 9.5759E+00
10.000 -1.2736E+00 9.5628E-02 -1.0822E+01 9.532E-01 1.5337E+01 1.0070E+01
11.000 -1.7158E+00 7.9673E-02 -1.0987E+01 9.470E-01 1.7509E+01 1.1060E+01
12.000 -2.1267E+00 6.5929E-02 -1.1166E+01 9.381E-01 1.9785E+01 1.2053E+01
13.000 -2.5039E+00 5.4702E-02 -1.1337E+01 9.301E-01 2.2157E+01 1.3047E+01
14.000 -2.8631E+00 4.7011E-02 -1.1511E+01 9.271E-01 2.4620E+01 1.4042E+01
15.000 -3.1946E+00 4.0642E-02 -1.1730E+01 9.247E-01 2.7167E+01 1.5038E+01
16.000 -3.5022E+00 3.5072E-02 -1.1980E+01 9.244E-01 2.9795E+01 1.6034E+01
17.000 -3.7952E+00 3.0362E-02 -1.2262E+01 9.253E-01 3.2498E+01 1.7032E+01
18.000 -4.0638E+00 2.7819E-02 -1.2597E+01 9.259E-01 3.5273E+01 1.8029E+01
19.000 -4.3179E+00 2.4263E-02 -1.3042E+01 9.277E-01 3.8117E+01 1.9027E+01
20.000 -4.5527E+00 2.0428E-02 -1.3537E+01 9.289E-01 4.1027E+01 2.0025E+01
|
