# TITLE corundum # TITLE zinc oxide # The central atom is denoted by this token: @ # Cluster size = 6.00 A, containing 76 atoms # 109 paths were found within 6.000 A # Forward scattering cutoff 20.00 # TITLE O Zn # TITLE O Zn # TITLE Schreyer Martin # TITLE Simultaneous determination of several crystal structures from powder # TITLE mixtures: the combination of powder X-ray diffraction band-target # TITLE entropy minimization and Rietveld methods # This paths.dat file was written by Demeter 0.9.21 # Distance fuzz = 0.030 A # Angle fuzz = 3.00 degrees # Rmultiplier = 1.00 # Suppressing eta: yes # Ranking criterion = feff -- feff's curved wave amplitude ratio # Post criterion = 3.00 # ---------------------------------------------------------------------- # Abs Z=30 Rmt= 1.102 Rnm= 1.410 # Pot 1 Z=30 Rmt= 1.089 Rnm= 1.374 # Pot 2 Z= 8 Rmt= 0.885 Rnm= 1.121 # Gam_ch=1.936E+00 # Mu=-2.610E+00 kf=2.082E+00 Vint=-1.913E+01 Rs_int= 1.742 # ---------------------------------------------------------------------- # degen Reff scattering path I Rank legs type 0002 4.000 1.977 --- @ O.1 @ 2 100.00 2 single scattering 0003 6.000 3.208 --- @ Zn.1 @ 2 46.42 2 single scattering 0004 1.000 3.233 --- @ O.3 @ 1 7.50 2 single scattering 0005 6.000 3.249 --- @ Zn.2 @ 2 45.05 2 single scattering 0006 24.000 3.592 --- @ O.2 Zn.1 @ 2 26.62 3 other double scattering 0007 12.000 3.592 --- @ O.1 O.2 @ 1 12.37 3 other double scattering 0008 9.000 3.802 --- @ O.4 @ 2 43.85 2 single scattering 0009 4.000 3.955 --- @ O.1 O.1 @ 0 5.32 4 rattle 0010 12.000 3.955 --- @ O.2 Zn.1 O.2 @ 0 4.93 4 dog-leg 0011 12.000 3.955 --- @ O.1 O.2 @ 0 2.19 4 hinge 0012 6.000 4.210 --- @ O.2 Zn.1 @ 0 1.38 3 other double scattering 0013 6.000 4.210 --- @ O.2 O.3 @ 0 3.28 3 other double scattering 0014 6.000 4.210 --- @ Zn.1 O.3 @ 0 2.17 3 other double scattering 0015 36.000 4.508 --- @ O.2 Zn.1 @ 0 5.25 3 other double scattering 0016 36.000 4.508 --- @ O.2 O.4 @ 2 18.17 3 other double scattering 0017 36.000 4.508 --- @ Zn.1 O.4 @ 1 14.03 3 other double scattering 0018 6.000 4.566 --- @ Zn.3 @ 2 19.09 2 single scattering 0019 6.000 4.582 --- @ O.1 Zn.1 O.2 @ 0 0.30 4 other triple scattering 0020 6.000 4.582 --- @ O.2 Zn.1 O.3 @ 0 0.50 4 other triple scattering 0021 6.000 4.583 --- @ O.6 @ 2 17.41 2 single scattering 0022 36.000 4.833 --- @ Zn.1 Zn.1 @ 0 3.42 3 acute triangle 0023 12.000 4.874 --- @ Zn.2 Zn.2 @ 0 1.14 3 acute triangle 0024 12.000 4.885 --- @ O.2 Zn.1 @ 0 3.95 3 obtuse triangle 0025 12.000 4.885 --- @ O.2 O.6 @ 1 9.52 3 obtuse triangle 0026 12.000 4.885 --- @ Zn.1 O.6 @ 0 4.52 3 obtuse triangle 0027 3.000 4.945 --- @ O.7 @ 0 7.00 2 single scattering 0028 6.000 5.003 --- @ O.8 @ 1 13.53 2 single scattering 0029 6.000 5.063 --- @ O.1 Zn.1 @ 0 3.44 3 obtuse triangle 0030 6.000 5.063 --- @ O.1 O.7 @ 1 8.50 3 obtuse triangle 0031 6.000 5.063 --- @ Zn.1 O.7 @ 0 2.94 3 obtuse triangle 0032 12.000 5.116 --- @ O.2 Zn.2 @ 0 6.80 3 obtuse triangle 0033 12.000 5.116 --- @ O.2 O.8 @ 2 16.81 3 obtuse triangle 0034 12.000 5.116 --- @ Zn.2 O.8 @ 0 5.89 3 obtuse triangle 0035 18.000 5.173 --- @ O.5 Zn.3 @ 0 4.04 3 other double scattering 0036 18.000 5.173 --- @ O.1 Zn.3 @ 0 3.80 3 other double scattering 0037 18.000 5.173 --- @ O.1 O.5 @ 0 3.31 3 other double scattering 0038 6.000 5.184 --- @ Zn.1 O.2 Zn.1 @ 0 0.59 4 dog-leg 0039 12.000 5.184 --- @ O.1 Zn.1 @ 0 1.99 4 hinge 0040 6.000 5.181 --- @ O.1 O.7 Zn.1 @ 0 1.75 4 obtuse triangle 0041 6.000 5.181 --- @ O.1 O.2 Zn.1 @ 0 1.75 4 other triple scattering 0042 6.000 5.181 --- @ O.1 Zn.1 @ 0 0.53 4 hinge 0043 3.000 5.181 --- @ O.1 O.7 O.1 @ 0 3.40 4 dog-leg 0044 3.000 5.181 --- @ Zn.1 O.7 Zn.1 @ 0 0.33 4 dog-leg 0045 6.000 5.184 --- @ O.1 O.2 O.1 @ 0 4.05 4 dog-leg 0046 6.000 5.187 --- @ Zn.1 O.4 Zn.1 @ 0 0.53 4 dog-leg 0047 6.000 5.187 --- @ O.2 Zn.1 @ 0 0.22 4 hinge 0048 3.000 5.187 --- @ O.2 O.3 O.2 @ 0 0.53 4 dog-leg 0049 3.000 5.187 --- @ Zn.1 O.3 Zn.1 @ 0 0.42 4 dog-leg 0050 12.000 5.187 --- @ O.2 Zn.1 @ 0 0.60 4 hinge 0051 6.000 5.187 --- @ O.2 O.6 O.2 @ 0 2.70 4 dog-leg 0052 6.000 5.187 --- @ Zn.1 O.6 Zn.1 @ 0 0.38 4 dog-leg 0053 12.000 5.187 --- @ O.2 Zn.1 @ 0 0.22 4 hinge 0054 6.000 5.187 --- @ O.2 O.4 O.2 @ 0 0.80 4 dog-leg 0055 2.000 5.206 --- @ Zn.4 @ 0 4.46 2 single scattering 0056 2.000 5.206 --- @ O.1 O.3 @ 0 2.71 3 non-forward linear 0057 4.000 5.206 --- @ O.1 Zn.4 @ 1 10.04 3 forward scattering 0058 2.000 5.206 --- @ O.1 O.3 @ 0 1.00 4 forward through absorber 0059 2.000 5.206 --- @ O.1 Zn.4 O.1 @ 0 5.65 4 double forward scattering 0060 6.000 5.212 --- @ O.2 O.3 @ 0 0.48 4 hinge 0061 6.000 5.212 --- @ O.2 Zn.1 O.2 @ 0 0.59 4 dog-leg 0062 24.000 5.225 --- @ O.1 Zn.2 @ 0 0.38 4 hinge 0063 12.000 5.225 --- @ O.1 O.4 O.1 @ 0 1.55 4 dog-leg 0064 12.000 5.225 --- @ Zn.2 O.4 Zn.2 @ 0 1.07 4 dog-leg 0065 22.000 5.225 --- @ O.1 O.4 Zn.2 @ 0 0.30 4 other triple scattering 0066 12.000 5.228 --- @ O.2 O.8 Zn.2 @ 0 3.58 4 obtuse triangle 0067 6.000 5.228 --- @ Zn.2 O.2 Zn.2 @ 0 0.59 4 dog-leg 0068 12.000 5.228 --- @ O.2 Zn.2 @ 0 1.97 4 hinge 0069 6.000 5.228 --- @ O.2 O.2 O.2 @ 0 4.00 4 dog-leg 0070 8.000 5.228 --- @ O.2 O.2 Zn.2 @ 0 2.31 4 other triple scattering 0071 6.000 5.228 --- @ Zn.2 O.8 Zn.2 @ 0 0.68 4 dog-leg 0072 12.000 5.228 --- @ O.2 Zn.2 @ 0 1.09 4 hinge 0073 6.000 5.228 --- @ O.2 O.8 O.2 @ 0 6.77 4 dog-leg 0074 48.000 5.417 --- @ Zn.1 O.4 @ 0 3.66 3 acute triangle 0075 24.000 5.417 --- @ O.4 O.5 @ 0 4.40 3 acute triangle 0076 24.000 5.512 --- @ Zn.1 Zn.2 @ 0 1.15 3 other double scattering 0077 48.000 5.512 --- @ Zn.1 Zn.3 @ 0 4.13 3 other double scattering 0078 12.000 5.533 --- @ O.3 Zn.2 @ 0 0.59 3 other double scattering 0079 12.000 5.533 --- @ O.3 O.6 @ 0 2.26 3 other double scattering 0080 12.000 5.533 --- @ Zn.2 O.6 @ 0 1.75 3 other double scattering 0081 12.000 5.564 --- @ O.2 O.6 @ 0 2.40 3 other double scattering 0082 12.000 5.564 --- @ O.2 Zn.3 @ 0 1.21 3 other double scattering 0083 12.000 5.564 --- @ Zn.3 O.6 @ 0 1.63 3 other double scattering 0084 18.000 5.612 --- @ Zn.5 @ 2 32.54 2 single scattering 0085 18.000 5.697 --- @ O.4 Zn.5 @ 1 13.21 3 obtuse triangle 0086 18.000 5.697 --- @ O.2 Zn.5 @ 2 15.26 3 obtuse triangle 0087 18.000 5.697 --- @ O.2 O.4 @ 1 13.85 3 obtuse triangle 0088 36.000 5.779 --- @ O.1 O.4 @ 0 3.90 4 hinge 0089 36.000 5.779 --- @ O.1 Zn.2 O.1 @ 0 3.57 4 dog-leg 0090 18.000 5.779 --- @ O.5 Zn.3 O.5 @ 0 1.36 4 dog-leg 0091 18.000 5.779 --- @ O.1 O.5 @ 0 0.45 4 hinge 0092 18.000 5.781 --- @ O.4 Zn.5 O.4 @ 1 8.01 4 dog-leg 0093 18.000 5.781 --- @ O.2 O.4 @ 0 2.61 4 hinge 0094 1.000 5.783 --- @ O.2 Zn.2 O.5 @ 0 0.03 4 other triple scattering 0095 1.000 5.783 --- @ O.5 Zn.2 O.2 @ 0 0.03 4 other triple scattering 0096 18.000 5.799 --- @ Zn.1 O.6 @ 0 1.76 3 other double scattering 0097 12.000 5.798 --- @ O.5 O.6 @ 0 1.69 3 other double scattering 0098 12.000 5.798 --- @ Zn.1 O.5 @ 0 0.39 3 other double scattering 0099 6.000 5.802 --- @ O.3 O.5 @ 0 0.60 3 other double scattering 0100 6.000 5.802 --- @ O.5 Zn.3 @ 0 0.43 3 other double scattering 0101 6.000 5.811 --- @ Zn.1 Zn.1 @ 0 0.46 3 other double scattering 0102 6.000 5.811 --- @ Zn.1 O.2 Zn.1 @ 0 0.51 4 other triple scattering 0103 12.000 5.811 --- @ Zn.1 Zn.4 @ 0 1.07 3 other double scattering 0104 6.000 5.811 --- @ O.1 O.2 O.3 @ 0 1.18 4 other triple scattering 0105 12.000 5.811 --- @ O.1 Zn.4 Zn.1 @ 0 1.18 4 other triple scattering 0106 3.000 5.917 --- @ O.9 @ 0 4.11 2 single scattering 0107 6.000 5.964 --- @ O.10 @ 1 8.02 2 single scattering 0108 12.000 5.978 --- @ Zn.1 O.7 @ 0 1.21 3 other double scattering 0109 12.000 5.978 --- @ Zn.1 O.4 @ 0 0.40 3 other double scattering 0110 12.000 5.978 --- @ O.4 O.7 @ 0 1.61 3 other double scattering