COMMAND FILE FOR SHELXS-97
note the way for entering the neutron Fermi lengths
TITL beta-BaAlF5 P21/n
CELL 1.5945 5.1517 19.5666 7.5567 90. 92.426 90.
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC BA 0 0 0 0 0 0 0 0 0.5070 0.0 0.0 0.0 1.5 137.33
SFAC AL 0 0 0 0 0 0 0 0 0.3449 0.0 0.0 0.0 0.6 26.98
SFAC F 0 0 0 0 0 0 0 0 0.5650 0.0 0.0 0.0 1.2 19.00
UNIT 8 8 40
TREF 200
HKLF 3
END
RESULT
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - MSDOS 32-BIT VERSION +
+ Copyright(C) George M. Sheldrick 1986-97 Release 97-1 +
+ baalf5 started at 15:43:25 on 25-Jun-1997 +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
TITL beta-BaAlF5 P21/n
CELL 1.5945 5.1517 19.5666 7.5567 90. 92.426 90.
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC BA 0 0 0 0 0 0 0 0 0.5070 0.0 0.0 0.0 1.5 137.33
SFAC AL 0 0 0 0 0 0 0 0 0.3449 0.0 0.0 0.0 0.6 26.98
SFAC F 0 0 0 0 0 0 0 0 0.5650 0.0 0.0 0.0 1.2 19.00
UNIT 8 8 40
V = 761.04 At vol = 0.0 F(000) = 48.0 mu = 0.00 mm-1
Max single Patterson vector = 20.8 cell wt = 2074.48 rho = 4.526
TREF 200
HKLF 3
** WARNING - IT WOULD BE BETTER TO INPUT F-SQUARED THAN F SO
** THAT ZERO AND NEGATIVE INTENSITIES ARE TREATED CORRECTLY
1266 Reflections read, of which 0 rejected
Maximum h, k, l and 2-Theta = 6. 22. 8. 137.42
1266 Unique reflections, of which 1239 observed
R(int) = 0.0000 R(sigma) = 0.0965 Friedel opposites merged
NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS
Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80
N(observed) 1. 15. 14. 56. 54. 68. 60. 62. 107. 139. 192. 296. 175.
N(measured) 3. 18. 25. 56. 58. 74. 60. 62. 107. 139. 193. 296. 175.
N(theory) 3. 18. 25. 56. 58. 74. 60. 62. 107. 139. 193. 296. 472.
Two-theta 0.0 18.4 26.3 37.2 47.0 55.9 64.2 69.4 75.7 83.3 92.9 105.7 124.7 170.5
Highest memory for sort/merge = 2605 / 6330
Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100
Number 352 278 206 152 110 72 54 39 21 17
Centric Acentric 0kl h0l hk0 Rest
Mean Abs(E*E-1) 0.968 0.736 0.546 0.673 0.729 0.627
0.9 seconds elapsed time
SUMMARY OF PARAMETERS FOR beta-BaAlF5 P21/n
ESEL Emin 1.200 Emax 5.000 DelU 0.005 renorm 0.700 axis 0
OMIT s 4.00 2theta(lim) 180.0
INIT nn 10 nf 16 s+ 0.800 s- 0.200 wr 0.200
PHAN steps 10 cool 0.900 Boltz 0.400 ns 128 mtpr 40 mnqr 10
TREF np 200. nE 196 kapscal 0.900 ntan 2 wn -0.950
FMAP code 8
PLAN npeaks -18 del1 0.500 del2 1.500
MORE verbosity 1
TIME t 9999999.
128 Reflections and 944. unique TPR for phase annealing
196 Phases refined using 2685. unique TPR
204 Reflections and 2894. unique TPR for R(alpha)
0.8 seconds elapsed time
269 Unique negative quartets found, 269 used for phase refinement
0.4 seconds elapsed time
Highest memory used to derive phase relations = 2390 / 9525
ONE-PHASE SEMINVARIANTS
h k l E P+ Phi
2 4 0 3.082 0.49
4 0 0 2.797 0.99
2 10 4 2.546 0.47
0 8 2 1.891 0.45
0 4 0 1.578 0.69
-2 0 4 1.547 0.49
2 12 0 1.965 0.47
-2 0 2 1.630 0.23
2 6 2 1.554 0.53
-4 6 2 1.599 0.45
2 12 2 1.480 0.47
-4 4 4 1.468 0.48
2 14 0 1.384 0.46
2 0 4 1.376 0.60
0 10 6 1.498 0.48
4 6 0 1.406 0.48
4 12 0 1.558 0.48
-4 4 2 1.284 0.48
-2 2 6 1.366 0.54
-4 8 2 1.328 0.52
4 8 0 1.232 0.82
4 0 4 1.225 0.33
Expected value of Sigma-1 = 0.642
Following phases held constant with unit weights for the initial 4 weighted
tangent cycles (before phase annealing):
h k l E Phase/Comment
4 0 0 2.797 0 sigma-1 = 0.994
-2 3 2 2.219 random phase
1 7 1 2.072 random phase
1 1 3 2.055 random phase
1 2 3 1.866 random phase
2 1 3 1.918 random phase
-1 3 1 1.625 random phase
0 4 0 1.578 random phase
0 2 1 1.352 random phase
2 6 2 1.554 random phase
-1 1 3 1.366 random phase
All other phases random with initial weights of 0.200 replaced by 0.2*alpha
(or 1 if less) during first 4 cycles - unit weights for all phases thereafter
73 Unique NQR employed in phase annealing
100 Parallel refinements, highest memory = 2769 / 45227
0.2 seconds elapsed time
STRUCTURE SOLUTION for beta-BaAlF5 P21/n
Phase annealing cycle: 1 Beta = 0.14765
Ralpha 0.197 0.216 0.567 0.720 0.196 0.179 0.287 0.240 0.137 0.160 0.237 0.460 0.203 0.340 0.208 0.555 0.122 0.338 0.136 0.162
Nqual -0.564-0.306-0.720 0.160-0.360 0.038-0.180-0.125-0.329-0.280 0.204 0.123-0.316-0.165-0.598-0.243-0.509-0.149-0.246-0.224
Mabs 0.837 0.831 0.597 0.558 0.786 0.848 0.731 0.779 1.012 0.935 0.824 0.638 0.792 0.699 0.830 0.613 0.956 0.706 1.022 0.892
Phase annealing cycle: 2 Beta = 0.16406
Ralpha 0.179 0.151 0.512 0.579 0.189 0.186 0.209 0.203 0.133 0.151 0.157 0.392 0.230 0.269 0.173 0.290 0.134 0.165 0.134 0.140
Nqual -0.458-0.316-0.645 0.467-0.407-0.114-0.164 0.084-0.407-0.140-0.023-0.293-0.470-0.053-0.413-0.485-0.539-0.006-0.450-0.593
Mabs 0.913 0.956 0.627 0.596 0.813 0.892 0.804 0.852 1.080 0.989 0.931 0.666 0.788 0.789 0.921 0.727 0.973 0.992 1.085 0.949
Phase annealing cycle: 3 Beta = 0.18229
Ralpha 0.165 0.151 0.497 0.496 0.180 0.156 0.180 0.190 0.128 0.143 0.173 0.333 0.177 0.250 0.133 0.237 0.137 0.137 0.125 0.160
Nqual -0.476-0.356-0.571 0.510-0.330-0.408 0.098 0.078-0.383-0.084-0.032-0.370-0.392 0.085-0.485-0.209-0.518-0.301-0.513-0.553
Mabs 0.935 0.961 0.632 0.623 0.823 0.899 0.864 0.924 1.100 0.993 0.963 0.704 0.830 0.808 0.957 0.778 0.961 1.089 1.103 0.935
Phase annealing cycle: 4 Beta = 0.20254
Ralpha 0.171 0.157 0.491 0.511 0.174 0.148 0.207 0.144 0.133 0.152 0.148 0.334 0.163 0.221 0.142 0.248 0.127 0.141 0.126 0.151
Nqual -0.666-0.554-0.681 0.464-0.353-0.144 0.024-0.113-0.341-0.128-0.073-0.302-0.536 0.241-0.499-0.200-0.609-0.277-0.612-0.551
Mabs 0.932 0.961 0.631 0.620 0.831 0.919 0.853 0.981 1.102 0.988 0.981 0.710 0.856 0.848 0.961 0.791 0.985 1.085 1.103 0.931
Phase annealing cycle: 5 Beta = 0.22504
Ralpha 0.159 0.149 0.505 0.518 0.185 0.137 0.189 0.137 0.123 0.151 0.147 0.325 0.166 0.221 0.129 0.259 0.135 0.136 0.123 0.159
Nqual -0.535-0.537-0.564 0.051-0.432-0.380-0.164-0.193-0.169-0.171-0.125-0.165-0.570 0.158-0.526-0.308-0.443-0.283-0.532-0.205
Mabs 0.933 0.952 0.626 0.617 0.823 0.918 0.874 0.994 1.106 0.982 0.983 0.721 0.849 0.843 0.975 0.779 0.966 1.094 1.105 0.938
Phase annealing cycle: 6 Beta = 0.25005
Ralpha 0.160 0.145 0.471 0.447 0.180 0.135 0.170 0.151 0.128 0.150 0.141 0.346 0.159 0.226 0.124 0.241 0.131 0.137 0.130 0.155
Nqual -0.512-0.507-0.620-0.085-0.392-0.572-0.556-0.160-0.287-0.121-0.045-0.223-0.544 0.132-0.515-0.245-0.583-0.086-0.532 0.031
Mabs 0.943 0.966 0.637 0.647 0.826 0.931 0.886 0.985 1.107 0.989 0.991 0.707 0.863 0.838 0.991 0.791 0.990 1.102 1.102 0.948
Phase annealing cycle: 7 Beta = 0.27783
Ralpha 0.156 0.156 0.446 0.427 0.182 0.131 0.168 0.136 0.126 0.144 0.146 0.309 0.163 0.221 0.126 0.250 0.128 0.132 0.132 0.135
Nqual -0.513-0.419-0.720-0.015-0.463-0.559-0.372-0.241-0.513-0.132-0.151-0.339-0.549 0.294-0.560-0.353-0.478-0.324-0.468 0.021
Mabs 0.952 0.959 0.650 0.659 0.820 0.935 0.904 0.995 1.102 0.993 0.993 0.730 0.858 0.854 0.983 0.789 0.985 1.096 1.104 0.958
Phase annealing cycle: 8 Beta = 0.30870
Ralpha 0.154 0.150 0.455 0.421 0.175 0.135 0.169 0.144 0.128 0.147 0.146 0.302 0.161 0.210 0.125 0.221 0.125 0.130 0.125 0.143
Nqual -0.524-0.362-0.654 0.324-0.393-0.568-0.386-0.155-0.638-0.208-0.138-0.186-0.570 0.332-0.475-0.314-0.475-0.095-0.552-0.192
Mabs 0.953 0.964 0.641 0.664 0.830 0.938 0.907 0.995 1.105 0.990 0.990 0.726 0.855 0.857 0.988 0.812 0.988 1.108 1.111 0.960
Phase annealing cycle: 9 Beta = 0.34300
Ralpha 0.158 0.151 0.434 0.410 0.175 0.120 0.178 0.151 0.126 0.152 0.151 0.299 0.167 0.219 0.125 0.186 0.124 0.129 0.130 0.140
Nqual -0.506-0.362-0.647 0.599-0.393-0.572-0.237-0.140-0.678-0.197-0.078-0.023-0.551 0.197-0.475-0.456-0.494-0.060-0.508-0.012
Mabs 0.949 0.966 0.650 0.675 0.830 0.937 0.899 0.989 1.102 0.987 0.990 0.737 0.856 0.854 0.988 0.828 0.988 1.112 1.108 0.963
Phase annealing cycle: 10 Beta = 0.38111
Ralpha 0.156 0.153 0.434 0.365 0.176 0.121 0.169 0.142 0.122 0.144 0.144 0.224 0.157 0.217 0.125 0.177 0.127 0.135 0.130 0.141
Nqual -0.513-0.464-0.655 0.584-0.390-0.573-0.499-0.084-0.549-0.245-0.173-0.048-0.564 0.299-0.475-0.451-0.539-0.046-0.519-0.084
Mabs 0.952 0.967 0.650 0.702 0.829 0.938 0.909 0.994 1.112 0.989 0.996 0.784 0.857 0.853 0.988 0.842 0.987 1.106 1.106 0.964
Phase refinement cycle: 1
Ralpha 0.600 0.439 1.914 1.305 0.979 0.593 0.600 0.497 0.312 0.498 0.498 0.974 0.773 0.765 0.482 0.814 0.482 0.309 0.316 0.559
Nqual -0.423-0.251-0.454 0.367-0.175-0.517-0.324-0.131-0.271-0.135-0.111-0.041-0.466 0.204-0.303-0.340-0.303-0.047-0.309 0.032
Mabs 0.585 0.651 0.397 0.456 0.498 0.580 0.591 0.622 0.709 0.622 0.622 0.501 0.539 0.547 0.621 0.531 0.621 0.714 0.707 0.595
Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants
1740051. 0.221 -0.327 0.750 0.829 0.610 -+--- +--++ +--++ --++- +-
311647. 0.174 0.068 0.521 0.996 1.210 ++-+- -+-+- +-+-- ----+ ++
1558235. 0.672 -0.438 0.698 0.568 0.934 ++--+ +--++ +++++ ++-+- ++
1499719. 0.386 0.460 0.801 0.677 2.374 -++-+ -+-+- +++-+ --+++ +-
1207139. 0.355 -0.064 0.379 0.677 1.140 -+++- +++++ ---+- ----+ ++
1841391. 0.195 -0.633 0.371 0.808 0.296* -+++- -+++- ----+ ---++ ++
818347. 0.205 -0.083 0.537 0.903 0.956 ++-+- -+-+- +-+-+ ---++ ++
1994583. 0.196 -0.230 0.908 0.887 0.715 -+--+ ++-++ ---+- --++- +-
1584307. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
1630079. 0.203 -0.193 0.908 0.887 0.777 -+--+ ++-++ ---+- --++- +-
1858939. 0.196 -0.230 0.908 0.887 0.715 -+--+ ++-++ ---+- --++- +-
906087. 0.333 0.149 0.379 0.697 1.541 -+++- +++++ ---+- ----+ ++
336131. 0.248 -0.468 0.422 0.777 0.480 ++-++ --+++ +-+-- +++++ ++
1680655. 0.264 -0.128 0.422 0.793 0.939 -++++ ++++- ---++ +--++ --
14667. 0.185 0.010 0.479 0.894 1.106 ++-+- ++--- +-+-+ ----+ ++
73335. 0.262 -0.098 0.382 0.751 0.988 -+--+ -+--+ ++--+ +-++- -+
366675. 0.185 0.010 0.479 0.894 1.106 ++-+- ++--- +-+-+ ----+ ++
1833375. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
778267. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
1794183. 0.214 -0.159 0.855 0.837 0.839 -+--+ ++--+ +--++ --++- +-
963759. 0.352 0.213 0.048 0.736 1.704 ++-+- +-+-+ ++-++ -++-+ -+
466751. 0.209 -0.134 0.888 0.878 0.875 -+-++ ++-++ ---+- ---+- +-
709639. 0.207 -0.604 0.512 0.807 0.327 -++++ -+++- ----+ ---++ ++
1183015. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
713099. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
1720771. 0.248 -0.468 0.422 0.777 0.480 ++-++ --+++ +-+-- +++++ ++
1881831. 0.204 -0.132 0.678 0.825 0.874 -+--- ---++ ++--+ --++- +-
1258951. 0.245 -0.154 0.887 0.786 0.878 -+--+ ++-++ +--+- --++- +-
236603. 0.207 -0.635 0.512 0.803 0.306 -++++ -+++- ----+ ---++ ++
2061875. 0.217 0.337 0.906 0.873 1.873 -++++ ---+- -+-++ --+++ +-
1215227. 0.213 -0.093 0.681 0.845 0.948 -+--- +--++ +---+ --++- +-
1119043. 0.212 -0.314 0.908 0.834 0.616 -+--+ ++-++ ---+- --++- +-
1076235. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
1400911. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
412375. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
1451043. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
788359. 0.196 -0.230 0.908 0.887 0.715 -+--+ ++-++ ---+- --++- +-
1386939. 0.213 -0.093 0.681 0.845 0.948 -+--- +--++ +---+ --++- +-
1123539. 0.213 -0.093 0.681 0.845 0.948 -+--- +--++ +---+ --++- +-
643239. 0.213 -0.093 0.681 0.845 0.948 -+--- +--++ +---+ --++- +-
1554891. 0.214 -0.606 0.428 0.792 0.332 -+++- -+++- -+-++ ---++ ++
730619. 0.213 -0.093 0.681 0.845 0.948 -+--- +--++ +---+ --++- +-
1399399. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
1430543. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
1099691. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
1132871. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
1404415. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
280883. 0.165 -0.157 0.427 1.035 0.794 +++-- +++-+ -++++ --+-- +-
1602359. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
2075883. 0.163 0.239 0.406 1.031 1.577 +++-- +++-+ +++++ --+-- +-
735183. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
1470051. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
1837871. 0.185 0.010 0.479 0.894 1.106 ++-+- ++--- +-+-+ ----+ ++
55427. 0.174 0.068 0.521 0.996 1.210 ++-+- -+-+- +-+-- ----+ ++
856855. 0.174 0.068 0.521 0.996 1.210 ++-+- -+-+- +-+-- ----+ ++
636919. 0.245 -0.274 0.648 0.789 0.702 -+-+- ----+ -+--+ --++- +-
2086955. 0.185 0.010 0.479 0.894 1.106 ++-+- ++--- +-+-+ ----+ ++
1428023. 0.168 -0.037 0.490 0.917 1.002 ++-+- -+--- +-+-+ ----+ ++
1259247. 0.185 0.030 0.507 0.893 1.146 ++-+- -+-+- +-+-+ ----+ ++
174627. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
48991. 0.159 0.106 0.445 1.030 1.273 +++-- +++++ -++++ --+-- +-
2015483. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
1576075. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
119475. 0.165 -0.222 0.445 1.026 0.695 +++-- +++++ -++++ --+-- +-
315215. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
597375. 0.159 0.106 0.445 1.030 1.273 +++-- +++++ -++++ --+-- +-
1271555. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
1929571. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
2065815. 0.213 -0.137 0.828 0.865 0.874 -+-++ ++-++ ---++ -+--- +-
679591. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
879907. 0.203 -0.193 0.908 0.887 0.777 -+--+ ++-++ ---+- --++- +-
277179. 0.165 -0.157 0.427 1.035 0.794 +++-- +++-+ -++++ --+-- +-
487763. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
1300803. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
152967. 0.168 -0.037 0.490 0.917 1.002 ++-+- -+--- +-+-+ ----+ ++
1062795. 0.213 -0.093 0.681 0.845 0.948 -+--- +--++ +---+ --++- +-
916355. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
413163. 0.159 0.106 0.445 1.030 1.273 +++-- +++++ -++++ --+-- +-
341663. 0.168 -0.037 0.490 0.917 1.002 ++-+- -+--- +-+-+ ----+ ++
1232535. 0.217 0.337 0.906 0.873 1.873 -++++ ---+- -+-++ --+++ +-
1916511. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
205231. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
302995. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
1940467. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
2030143. 0.185 0.010 0.479 0.894 1.106 ++-+- ++--- +-+-+ ----+ ++
58695. 0.213 -0.137 0.828 0.865 0.874 -+-++ ++-++ ---++ -+--- +-
1762107. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
11739. 0.185 0.010 0.479 0.894 1.106 ++-+- ++--- +-+-+ ----+ ++
1818543. 0.221 -0.327 0.750 0.829 0.610 -+--- +--++ +--++ --++- +-
311859. 0.219 -0.098 0.681 0.839 0.945 -+--- +--++ +---+ --++- +-
1320663. 0.165 -0.146 0.445 1.024 0.812 +++-- +++++ -++++ --+-- +-
471459. 0.213 -0.093 0.681 0.845 0.948 -+--- +--++ +---+ --++- +-
101771. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
1973891. 0.165 -0.157 0.427 1.035 0.794 +++-- +++-+ -++++ --+-- +-
380355. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
859215. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
1510419. 0.168 -0.133 0.445 1.026 0.835 +++-- +++++ -++++ --+-- +-
1352583. 0.161 -0.095 0.445 1.027 0.891 +++-- +++++ -++++ --+-- +-
421927. 0.168 -0.071 0.427 1.038 0.941 +++-- +++-+ -++++ --+-- +-
1120267. 0.159 0.106 0.445 1.030 1.273 +++-- +++++ -++++ --+-- +-
1545471. 0.214 -0.606 0.428 0.792 0.332 -+++- -+++- -+-++ ---++ ++
468703. 0.214 -0.606 0.428 0.792 0.332 -+++- -+++- -+-++ ---++ ++
464631. 0.215 -0.610 0.428 0.789 0.331 -+++- -+++- -+-++ ---++ ++
1962363. 0.229 -0.648 0.568 0.785 0.321 -++++ -+++- -+-++ ---++ ++
CFOM Range Frequency
0.000 - 0.020 0
0.020 - 0.040 0
0.040 - 0.060 0
0.060 - 0.080 0
0.080 - 0.100 0
0.100 - 0.120 0
0.120 - 0.140 0
0.140 - 0.160 0
0.160 - 0.180 0
0.180 - 0.200 0
0.200 - 0.220 0
0.220 - 0.240 0
0.240 - 0.260 0
0.260 - 0.280 0
0.280 - 0.300 1
0.300 - 0.320 1
0.320 - 0.340 6
0.340 - 0.360 0
0.360 - 0.380 2
0.380 - 0.400 0
0.400 - 0.420 0
0.420 - 0.440 0
0.440 - 0.460 0
0.460 - 0.480 2
0.480 - 0.500 0
0.500 - 0.520 0
0.520 - 0.540 0
0.540 - 0.560 2
0.560 - 0.580 0
0.580 - 0.600 0
0.600 - 9.999 186
200. Phase sets refined - best is code 1841391. with CFOM = 0.2957
8.1 seconds elapsed time
Tangent expanded to 352 out of 352 E greater than 1.200
Highest memory used = 1529 / 2071
0.7 seconds elapsed time
FMAP and GRID set by program
FMAP 8 1 8
GRID -5.000 -2 -2 5.000 2 2
E-Fourier for beta-BaAlF5 P21/n
Maximum = 232.01, minimum = -83.00 highest memory used = 8701 / 4863
0.3 seconds elapsed time
Peak list optimization
RE = 0.446 for 15 surviving atoms and 352 E-values Highest memory used = 1516 / 3168
0.2 seconds elapsed time
E-Fourier for beta-BaAlF5 P21/n
Maximum = 218.34, minimum = -87.02 highest memory used = 8701 / 4863
0.3 seconds elapsed time
Peak list optimization
RE = 0.410 for 15 surviving atoms and 352 E-values Highest memory used = 1516 / 3168
0.2 seconds elapsed time
E-Fourier for beta-BaAlF5 P21/n
Maximum = 222.15, minimum = -88.54 highest memory used = 8701 / 4863
0.3 seconds elapsed time
Molecule 1 scale 0.586 inches = 1.487 cm per Angstrom
10
4
13
3
7
9 17
12
12
8 18
2 14 6
2
8 16
8 11
15
6
11 2
11
4
4 7
4
16 7
16 7 14
14
13
5
8
18 15
10 10 15 2 14
2
3
9
17 9
12
17 17 6
9 6
11
3
10
1
5 4
13 5
16 7
16
14
16
7 13
5
4 1
1
10
11
6 3
6
17
12
9
3
2
14 18 10
15 18
8
13
14
Atom Peak x y z SOF Height Distances and Angles
1 222. 0.2366 0.5207 0.1230 1.000 2.26 0 3 2.494
0 5 2.873 126.4
0 6 2.546 66.1 60.5
0 9 2.461 55.3 122.2 93.1
0 10 2.938 74.2 154.7 135.0 80.6
0 11 3.137 141.5 91.5 149.7 113.2 67.5
0 12 1.935 40.5 97.2 50.6 42.7 107.8 154.7
0 16 2.251 124.2 109.2 165.9 100.9 50.9 17.8 143.5
0 17 2.991 159.0 41.6 97.9 143.0 113.8 52.0 138.3 69.6
0 18 2.896 32.3 101.7 49.6 46.0 102.6 159.2 8.8 144.4 143.3
1 1 3.110 148.4 61.1 114.4 93.9 110.4 51.7 113.1 62.9 49.4 121.9
2 1 3.450 103.7 54.2 61.9 153.7 110.8 93.1 111.3 104.5 55.5 107.7 103.4
18 5 2.927 72.4 107.0 85.8 122.3 62.0 92.1 107.8 88.5 93.8 99.1 138.3
19 5 3.048 108.0 116.7 152.4 64.4 60.3 48.9 106.4 39.2 92.4 110.4 55.6
22 6 3.178 125.6 76.1 106.8 158.5 79.6 50.7 154.6 59.7 43.5 148.2 85.4
43 11 2.722 94.1 54.4 58.5 67.9 147.2 116.3 53.6 125.2 88.1 61.8 64.7
63 16 2.891 118.6 39.1 71.9 85.7 150.0 94.3 78.2 106.8 64.7 86.3 43.9
69 17 2.554 86.8 106.7 110.0 31.5 87.3 88.1 66.7 81.6 112.3 72.8 62.8
70 17 3.027 49.3 94.2 47.7 103.5 90.3 132.1 71.1 129.1 110.0 63.5 155.0
2 203. 0.2718 0.7694 0.4729 1.000 2.33 0 4 2.875
0 7 2.577 59.4
0 8 2.458 90.2 78.0
0 13 2.816 41.8 29.8 61.8
0 14 2.783 72.4 73.9 151.7 91.2
0 15 1.172 84.7 93.9 171.9 110.5 20.2
0 18 2.746 69.0 66.4 21.3 43.6 134.5 152.5
15 4 3.018 151.0 118.1 62.3 120.1 136.5 123.7 83.5
24 6 2.607 148.1 114.0 120.1 143.2 75.8 64.0 140.4 60.9
32 8 2.894 59.7 110.8 130.6 101.4 59.2 51.3 116.1 131.0 100.9
33 8 3.404 108.5 64.3 117.4 94.1 52.1 58.8 121.4 93.3 50.8 109.5
46 11 2.465 115.9 169.6 111.9 152.2 96.0 76.1 121.9 70.7 64.4 60.7 111.5
58 14 2.823 57.5 102.9 62.9 73.2 120.1 118.8 53.2 98.8 142.9 67.8 165.6
59 14 3.117 109.2 52.9 59.0 68.4 104.9 116.8 67.4 66.0 81.8 161.9 58.3
67 16 3.303 132.1 168.2 102.1 158.8 106.1 86.0 117.3 53.6 55.5 78.2 106.1
3 203. 0.4231 0.5982 0.3575 1.000 2.84 0 1 2.494
0 4 2.543 167.0
0 6 2.748 57.9 135.1
0 7 2.941 114.4 58.8 129.4
0 8 2.542 90.9 96.4 60.7 70.2
0 9 2.298 61.6 112.5 91.7 53.7 62.9
0 10 3.297 59.1 108.9 113.7 93.7 137.1 75.4
0 12 1.621 50.9 135.0 45.8 88.5 40.1 46.8 102.7
0 13 1.580 118.6 52.9 138.7 9.3 79.0 60.0 89.2 97.5
0 18 1.548 88.3 99.4 56.9 73.8 3.8 63.9 136.9 37.8 82.6
17 5 3.297 108.5 58.5 166.1 56.4 126.6 83.1 52.5 129.8 47.9 130.1
18 5 3.220 60.0 118.8 77.1 147.7 137.4 116.8 55.2 105.4 140.8 133.7 93.7
34 9 2.917 104.7 83.3 70.6 140.9 108.3 162.1 108.6 116.0 136.2 106.4 113.5
39 10 2.327 119.2 57.8 119.8 107.2 145.7 144.2 76.4 164.4 98.2 146.5 62.2
58 14 2.793 131.4 61.6 73.5 94.9 62.4 123.5 160.5 95.0 96.5 62.6 120.1
61 15 3.392 101.1 91.9 43.3 116.6 58.0 117.8 149.3 75.1 121.5 56.0 149.6
69 17 3.468 47.3 126.1 83.6 67.5 68.8 14.4 68.3 42.4 73.3 68.8 88.5
70 17 2.354 77.2 110.5 52.8 167.9 107.6 136.7 95.5 97.1 163.3 104.3 124.9
4 198. 0.5576 0.6598 0.6433 1.000 3.28 0 2 2.875
0 3 2.543 81.8
0 7 2.715 54.8 67.9
0 13 2.029 67.6 38.4 30.3
0 14 3.342 52.5 126.4 63.3 93.0
0 15 3.002 22.9 104.0 60.8 82.9 31.1
0 18 3.187 53.6 28.6 58.6 39.3 102.7 76.3
4 2 3.018 100.9 174.4 117.7 147.2 58.4 79.2 152.8
17 5 2.930 118.0 73.7 63.2 57.9 101.9 119.4 93.4 108.9
20 6 2.873 125.1 129.8 92.7 107.7 74.2 105.2 147.0 52.5 56.5
25 7 2.526 112.7 94.5 158.7 132.8 125.7 115.5 100.2 79.9 125.0 108.1
32 8 2.872 60.5 130.0 107.5 128.0 53.0 47.0 104.3 49.2 151.6 99.6 73.9
39 10 2.362 135.2 56.5 113.7 85.6 169.6 157.7 82.7 119.4 68.7 96.4 60.9
44 11 3.206 144.3 129.4 145.1 147.1 103.7 125.0 151.8 46.5 90.7 52.5 55.7
58 14 2.741 60.3 63.7 101.5 88.3 105.5 75.9 49.0 113.3 137.3 164.0 58.6
64 16 2.861 163.6 107.9 140.8 128.2 123.6 147.0 133.7 68.3 78.0 58.9 54.5
5 197. 0.2689 0.5382 -0.2529 1.000 2.25 0 1 2.873
0 6 2.746 53.8
0 17 2.084 72.2 119.5
1 1 3.048 63.3 110.5 56.0
2 1 2.927 73.0 68.1 72.1 119.1
8 3 3.297 162.1 108.2 123.1 131.6 101.6
9 3 3.220 101.2 115.6 46.9 101.7 47.6 86.3
12 4 2.930 114.4 60.7 156.5 147.5 88.0 47.8 110.2
26 7 2.965 118.7 90.1 143.9 96.2 142.8 55.7 140.1 54.9
35 9 2.975 88.8 141.2 24.0 48.2 93.2 108.7 56.0 155.9 120.6
38 10 2.917 132.2 156.0 60.0 89.2 90.7 63.7 44.2 109.4 101.5 46.6
40 10 3.022 126.6 85.4 110.5 162.5 59.2 42.9 63.7 46.7 90.6 114.7 73.7
43 11 2.559 59.8 58.1 117.5 67.4 122.3 113.0 160.6 83.4 59.0 115.6 145.6
50 13 2.525 143.1 98.3 141.9 117.7 122.7 27.6 113.7 42.9 28.2 120.1 83.5
63 16 1.929 70.9 84.7 103.3 47.5 143.2 110.5 148.9 100.1 56.3 93.2 119.3
6 178. 0.5088 0.6178 0.0047 1.000 3.00 0 1 2.546
0 3 2.748 56.0
0 5 2.746 65.6 121.5
0 8 2.678 86.8 55.9 119.9
0 12 1.992 48.6 35.7 99.9 38.5
0 18 2.304 73.1 34.3 124.6 21.6 26.4
2 1 3.178 73.2 105.1 58.7 158.6 120.5 138.5
5 2 2.607 163.9 108.3 129.4 80.2 117.1 91.5 118.1
12 4 2.873 128.2 170.5 62.8 114.8 138.3 136.3 84.3 66.6
34 9 3.274 94.1 57.1 136.2 95.7 92.6 80.2 78.8 77.9 126.8
43 11 2.580 64.1 91.5 57.3 62.6 56.2 72.3 112.8 116.6 84.2 148.7
58 14 3.315 109.9 53.9 173.2 53.8 73.6 48.7 125.9 54.5 120.9 47.4 116.4
61 15 2.343 138.9 83.2 155.3 72.2 101.4 75.1 118.6 26.7 92.8 55.0 127.9
63 16 3.205 59.0 102.0 36.8 83.1 69.7 90.3 92.7 127.7 76.7 153.1 20.7
65 16 2.820 116.6 127.2 81.8 154.3 159.7 152.0 43.6 74.9 60.3 73.2 135.6
70 17 2.294 77.2 54.8 117.8 105.0 89.3 85.5 63.9 97.0 132.4 20.0 139.4
7 178. 0.0350 0.6619 0.5795 1.000 1.70 0 2 2.577
0 3 2.941 79.9
0 4 2.715 65.8 53.3
0 8 3.171 49.3 49.0 79.8
0 9 2.433 101.1 49.5 102.8 51.8
0 12 3.320 76.5 29.2 78.9 29.7 29.0
0 13 1.405 84.6 10.5 46.7 58.9 56.8 39.4
0 14 3.224 56.0 117.2 67.8 105.2 157.0 129.6 113.6
0 15 2.902 23.8 97.1 64.5 73.1 124.8 99.5 98.6 32.3
0 18 2.917 59.6 30.6 68.8 18.3 45.9 17.5 40.7 112.2 82.2
13 4 2.526 123.4 142.4 158.7 121.2 94.4 120.9 145.0 100.3 115.2 132.3
17 5 2.965 127.6 67.9 61.9 116.8 88.5 91.5 58.2 103.9 121.7 98.5 106.6
33 8 3.257 70.3 149.2 117.2 103.0 128.3 130.2 154.8 50.6 57.3 120.8 57.9
41 10 2.480 155.7 89.9 124.5 107.9 56.6 83.9 89.3 146.2 171.0 101.4 56.3
45 11 2.743 123.8 119.1 84.3 164.0 132.4 144.6 108.7 69.2 100.9 148.7 74.8
59 14 2.584 74.3 100.0 134.5 57.3 63.7 71.1 110.4 107.0 87.3 72.7 64.9
66 16 2.484 148.5 106.8 93.2 153.6 106.5 124.1 97.9 95.3 126.7 136.4 69.6
8 164. 0.2254 0.7017 0.1994 1.000 2.16 0 2 2.458
0 3 2.542 90.6
0 6 2.678 139.1 63.5
0 7 3.171 52.6 60.8 123.0
0 9 2.535 101.6 53.8 88.4 48.9
0 12 1.670 126.1 38.7 47.9 80.1 40.8
0 13 2.725 65.6 34.7 97.8 26.2 45.4 60.9
0 18 1.002 95.8 5.8 57.7 66.3 55.4 35.2 40.3
5 2 3.404 106.3 92.6 49.0 142.2 136.4 95.6 121.5 88.6
6 2 2.894 116.1 137.0 103.9 108.1 86.7 101.0 126.5 135.4 109.5
15 4 2.872 68.5 159.0 131.7 105.2 130.7 160.8 129.2 163.5 91.1 59.8
28 7 3.257 76.2 126.3 93.7 128.8 177.7 141.1 133.1 125.0 45.4 93.9 48.2
43 11 2.733 161.9 92.7 57.0 114.6 66.7 54.1 108.9 88.6 91.3 51.9 107.9
54 14 3.188 116.4 142.4 79.4 156.6 134.4 116.8 177.1 136.8 56.3 55.0 53.5
58 14 2.772 65.0 63.2 74.9 90.3 115.5 94.6 75.4 63.5 52.4 157.5 103.7
59 14 2.806 72.3 104.7 141.8 50.8 59.2 99.0 74.4 108.8 162.6 58.4 72.1
61 15 2.971 96.4 75.5 48.7 122.9 125.8 88.2 101.9 72.3 19.7 129.0 103.5
62 15 2.346 106.0 121.3 114.3 85.6 67.6 93.0 103.8 121.9 132.1 22.9 69.4
69 17 3.482 116.3 68.2 84.4 65.1 19.1 42.6 64.4 68.3 132.7 69.7 122.4
9 157. -0.0195 0.5979 0.3044 1.000 1.50 0 1 2.461
0 3 2.298 63.1
0 7 2.433 138.3 76.8
0 8 2.535 91.8 63.2 79.3
0 12 1.675 51.6 44.8 106.4 40.6
0 13 2.036 103.2 42.2 35.3 72.2 80.2
0 18 2.132 77.8 40.7 79.1 22.8 28.2 59.4
19 5 2.975 67.4 116.4 127.3 153.3 118.2 127.2 145.2
21 6 3.274 95.0 145.3 125.8 93.0 100.6 156.7 111.8 73.3
41 10 2.331 121.8 112.3 62.7 141.0 157.0 80.7 139.4 65.4 102.0
43 11 2.902 60.3 93.8 137.4 59.9 49.5 127.3 68.1 94.3 51.5 151.8
59 14 2.649 149.1 117.7 60.9 65.5 105.1 90.1 85.6 125.4 67.1 87.5 89.3
62 15 2.721 112.1 116.0 94.8 52.9 80.5 113.5 75.3 118.1 44.8 119.1 51.8
69 17 1.366 78.0 141.0 140.1 123.6 111.5 164.2 135.2 38.3 35.0 85.3 67.3
10 152. 0.2417 0.4414 0.4533 1.000 2.39 0 1 2.938
0 3 3.297 46.7
0 11 3.377 59.1 105.7
0 16 2.316 49.0 95.1 11.8
10 3 2.327 132.6 103.6 130.8 140.8
14 4 2.362 99.7 125.4 65.2 75.4 65.7
17 5 2.917 107.6 63.8 154.3 144.0 74.8 140.5
18 5 3.022 58.8 61.1 85.9 85.0 74.8 64.6 106.3
19 5 3.006 61.7 90.9 46.8 39.9 164.7 109.9 108.0 117.5
27 7 2.480 111.2 154.7 53.2 62.3 101.5 62.8 127.9 123.1 64.6
36 9 2.331 148.7 129.3 110.9 116.0 77.5 101.7 68.0 152.3 89.5 60.7
41 10 3.480 81.0 69.1 99.5 90.9 127.8 160.2 55.2 129.3 52.8 98.3 71.3
51 13 2.836 111.7 135.7 67.0 70.9 113.6 92.3 103.2 150.5 51.1 29.7 45.1
56 14 3.452 149.1 157.0 93.6 105.0 53.6 52.3 103.1 109.2 111.6 48.3 50.1
68 17 2.603 150.7 107.2 142.1 147.3 56.7 108.2 43.9 126.6 114.5 89.8 31.5
11 127. -0.0164 0.3758 0.0717 1.000 1.55 0 1 3.137
0 10 3.377 53.5
0 16 1.207 34.7 23.1
0 17 2.688 61.2 109.4 95.6
1 1 2.722 63.7 108.6 85.5 56.3
3 2 2.465 124.6 104.6 124.6 90.9 139.3
14 4 3.206 79.8 42.0 62.7 106.5 143.4 62.7
19 5 2.559 63.8 58.9 46.1 112.3 65.8 154.5 99.2
22 6 2.705 65.4 79.4 82.8 50.4 103.6 60.3 57.4 127.0
23 6 2.580 112.6 121.4 110.3 104.9 57.3 120.9 148.3 64.6 154.2
27 7 2.743 99.0 46.4 64.9 153.5 133.6 86.7 49.5 67.9 106.9 98.9
31 8 2.733 138.0 168.3 167.5 79.9 82.3 67.4 129.7 125.0 102.7 60.4 122.8
35 9 2.902 85.3 136.9 119.7 28.0 51.8 87.8 128.4 117.6 71.4 82.8 174.3
47 12 2.216 104.1 153.2 130.2 61.0 44.7 100.6 160.3 99.8 106.1 48.3 145.3
51 13 3.459 92.7 49.0 58.8 153.8 111.4 108.0 68.7 46.7 124.0 81.3 22.6
55 14 3.410 160.6 107.2 126.9 134.9 131.6 54.6 84.2 108.7 114.2 76.5 62.1
60 15 2.463 116.2 123.0 135.2 66.3 112.0 27.5 83.0 177.7 53.7 113.8 114.2
72 18 2.888 121.3 169.0 147.3 71.1 62.1 86.3 149.0 110.3 107.9 49.4 134.9
12 112. 0.2382 0.6166 0.1853 1.000 2.23 0 1 1.935
0 3 1.621 88.6
0 6 1.992 80.8 98.5
0 7 3.320 118.6 62.3 150.2
0 8 1.670 169.4 101.2 93.6 70.2
0 9 1.675 85.6 88.4 164.6 44.7 98.6
0 13 2.406 108.5 40.6 135.3 21.8 81.8 56.5
0 18 1.028 154.5 67.3 94.0 58.4 34.2 101.4 58.6
43 11 2.216 81.7 169.2 75.4 126.7 88.2 95.4 147.9 121.4
58 14 3.350 129.6 56.2 71.7 78.6 55.6 123.2 69.3 28.3 128.0
59 14 3.483 128.5 106.5 140.9 44.6 52.7 47.3 66.3 69.6 83.4 97.8
61 15 3.361 117.1 77.2 43.1 107.7 62.1 152.2 98.9 51.2 103.1 29.9 114.2
62 15 2.950 122.0 135.6 116.2 74.3 52.6 65.5 96.0 82.8 54.7 108.0 29.8
63 16 3.134 64.6 152.8 73.7 133.8 105.3 94.0 150.5 138.0 17.1 138.5 94.8
69 17 2.520 68.5 111.9 135.3 74.4 110.8 30.3 86.3 127.2 68.8 152.8 60.1
70 17 3.019 71.6 50.7 49.5 112.3 111.6 132.0 91.0 86.0 121.0 58.4 152.7
13 106. 0.2384 0.6262 0.5027 1.000 2.31 0 2 2.816
0 3 1.580 104.4
0 4 2.029 70.7 88.7
0 7 1.405 65.6 160.2 103.0
0 8 2.725 52.6 66.3 104.8 94.9
0 9 2.036 104.6 77.8 164.2 88.0 62.4
0 12 2.406 89.7 41.9 120.9 118.8 37.3 43.3
0 15 3.409 18.8 118.0 60.9 57.3 71.4 118.6 108.5
0 18 2.065 66.4 48.0 102.2 113.0 18.3 62.6 25.1 84.9
17 5 2.525 137.3 104.5 79.3 93.5 169.5 111.8 132.3 118.6 152.0
39 10 2.993 113.0 50.3 51.9 148.6 108.8 121.0 92.2 110.5 92.8 65.8
41 10 2.836 122.0 118.3 141.3 61.0 111.2 54.2 96.7 118.2 116.4 67.9 124.2
45 11 3.459 96.3 150.9 79.0 48.7 142.3 116.7 160.0 78.7 160.5 47.5 102.8
58 14 3.362 53.5 55.6 54.6 118.9 52.9 110.2 68.7 63.0 47.6 127.0 65.5
59 14 3.344 60.1 113.9 129.2 46.4 53.9 52.4 72.5 68.3 69.9 130.8 162.6
66 16 3.017 113.2 141.3 95.0 54.6 147.1 100.6 142.7 97.0 161.1 39.5 104.0
69 17 3.371 109.9 80.1 168.6 87.3 68.7 6.3 48.3 122.9 68.6 105.5 120.1
14 104. 0.2304 0.7847 0.8367 1.000 2.29 0 2 2.783
0 4 3.342 55.1
0 7 3.224 50.1 48.8
0 15 1.731 13.5 63.6 63.6
4 2 3.117 100.6 55.6 101.4 100.8
7 2 2.823 114.8 109.3 72.3 124.4 120.2
11 3 2.793 102.2 157.3 118.8 94.2 139.6 78.6
16 4 2.741 156.8 147.9 134.5 148.0 100.0 62.2 54.7
24 6 3.315 49.7 104.7 83.3 42.2 136.0 103.0 52.6 107.3
29 7 2.584 132.5 107.7 153.3 122.1 52.7 112.6 87.6 56.6 119.0
30 8 3.188 143.0 91.5 97.2 154.6 65.3 57.2 110.1 57.3 158.3 67.8
32 8 2.806 62.4 54.9 96.5 56.5 48.7 163.4 118.0 127.4 87.4 71.9 114.0
33 8 2.772 75.6 112.9 65.3 78.8 165.6 52.1 54.4 86.9 51.2 139.4 109.2
37 9 2.649 86.8 109.7 137.0 73.5 83.8 140.9 64.8 84.9 65.5 55.4 122.9
42 10 3.452 123.2 147.0 160.9 110.0 97.5 100.6 42.1 43.0 81.0 45.8 93.4
45 11 3.410 98.0 65.7 48.7 111.6 85.0 45.4 123.7 94.2 125.4 114.8 48.8
48 12 3.350 79.3 131.4 90.6 75.4 164.2 73.0 28.8 78.0 34.8 116.0 123.6
49 12 3.483 69.2 82.1 115.8 57.8 67.8 168.4 90.0 109.5 70.9 64.4 126.8
53 13 3.362 121.0 160.9 113.0 117.1 137.0 53.3 27.8 37.1 75.1 88.3 84.8
71 17 3.120 76.8 119.2 122.7 63.8 108.9 124.5 46.5 86.5 41.6 77.4 139.4
74 18 2.492 83.7 131.0 85.6 82.1 173.0 61.9 33.5 74.8 44.0 120.4 114.3
15 97. 0.2826 0.7948 0.6134 1.000 2.39 0 2 1.172
0 4 3.002 72.4
0 7 2.902 62.3 54.7
0 13 3.409 50.7 36.2 24.1
0 14 1.731 146.2 85.3 84.2 96.8
11 3 3.392 138.5 140.3 110.7 134.3 55.2
24 6 2.343 89.3 160.7 111.5 126.0 108.0 53.5
32 8 2.346 105.8 63.6 118.0 98.7 85.6 112.2 129.8
33 8 2.971 101.5 117.5 67.4 91.2 66.3 46.5 59.1 151.2
37 9 2.721 144.2 118.3 153.0 153.7 69.0 55.7 80.2 59.5 102.1
46 11 2.463 76.4 111.6 138.6 120.9 136.6 101.7 68.5 69.2 127.6 67.9
48 12 3.361 110.9 146.7 96.3 119.4 74.7 27.8 35.5 138.4 29.8 79.2 101.0
49 12 2.950 115.0 97.7 152.4 131.2 92.5 89.2 95.6 34.4 135.6 34.1 47.3
67 16 3.427 74.1 122.9 134.9 123.3 139.6 94.0 54.7 83.3 113.6 71.9 14.4
71 17 2.821 129.2 146.4 153.2 177.1 82.8 43.3 51.7 84.2 86.0 28.5 60.7
74 18 2.832 117.1 131.5 86.2 110.3 60.6 26.9 51.8 137.0 19.7 82.6 116.9
16 95. 0.0462 0.4197 0.1774 1.000 1.75 0 1 2.251
0 10 2.316 80.1
0 11 1.207 127.6 145.1
0 17 3.051 66.7 135.0 61.3
1 1 2.891 73.2 145.0 69.9 50.8
3 2 3.303 125.9 110.7 37.9 70.6 103.3
14 4 2.861 104.8 53.0 95.3 106.3 156.5 58.1
19 5 1.929 93.3 89.7 107.1 120.5 70.0 137.5 133.2
22 6 2.820 76.7 98.9 72.1 45.8 96.6 49.6 60.8 165.4
23 6 3.205 120.7 140.7 49.0 83.8 49.0 84.8 133.2 58.5 117.4
27 7 2.484 142.0 62.1 89.0 145.3 138.2 75.0 55.9 83.4 111.1 89.7
47 12 3.134 103.3 176.5 32.7 48.1 37.2 68.1 126.1 89.3 82.8 36.6 114.4
51 13 3.017 129.6 62.6 101.1 161.5 120.2 99.5 79.6 56.4 138.3 79.7 27.5
60 15 3.427 112.5 126.4 30.4 51.2 85.4 20.0 73.6 137.5 42.7 79.1 94.1
69 17 3.147 53.4 86.7 125.9 96.1 59.2 162.5 138.8 40.1 128.1 82.4 116.8
17 88. 0.2086 0.4347 -0.2044 1.000 2.13 0 1 2.991
0 5 2.084 66.2
0 11 2.688 66.8 128.7
0 16 3.051 43.7 108.0 23.2
1 1 2.554 67.7 81.5 62.5 61.3
2 1 3.027 70.0 67.0 113.6 97.5 134.6
9 3 2.354 123.3 92.8 130.4 134.2 164.3 53.5
22 6 2.294 72.6 117.1 65.2 61.8 123.1 55.1 72.5
31 8 3.482 115.5 147.9 50.6 73.4 71.1 145.1 109.1 92.3
35 9 1.366 136.8 117.7 84.8 105.1 70.5 153.2 99.9 125.0 37.3
38 10 2.603 142.3 76.1 147.3 167.5 108.6 94.9 55.7 127.6 96.8 63.2
47 12 2.520 100.9 122.7 50.2 67.7 44.8 163.7 132.6 109.9 26.6 38.2 100.1
52 13 3.371 139.4 109.2 93.6 113.0 71.7 148.2 96.7 132.7 46.8 9.5 54.9
57 14 3.120 142.4 147.1 84.2 104.4 120.2 103.3 59.4 73.8 49.9 57.5 73.6
60 15 2.821 110.2 169.9 53.0 71.3 106.2 103.0 81.4 53.3 42.1 71.7 106.8
63 16 3.147 56.1 36.6 98.2 83.9 45.0 96.8 128.8 128.1 115.0 99.7 93.7
72 18 3.247 114.6 131.3 57.3 77.8 58.5 161.8 118.0 108.2 16.7 27.5 90.7
73 18 3.121 114.3 115.4 101.8 107.4 162.8 56.2 28.7 47.4 93.7 102.5 80.5
18 82. 0.3094 0.6593 0.2498 1.000 2.44 0 1 2.896
0 2 2.746 157.8
0 3 1.548 59.4 108.5
0 4 3.187 110.6 57.4 51.9
0 6 2.304 57.3 144.6 88.8 125.2
0 7 2.917 103.8 54.0 75.6 52.6 160.3
0 8 1.002 126.9 62.9 170.4 120.1 100.7 95.3
0 9 2.132 56.2 104.2 75.4 96.4 110.0 55.0 101.9
0 12 1.028 16.7 153.6 74.9 124.5 59.6 104.1 110.6 50.4
0 13 2.065 89.2 70.0 49.4 38.5 137.4 26.3 121.4 58.0 96.3
43 11 2.888 56.1 130.9 115.5 163.8 58.3 117.9 71.1 68.7 40.9 126.6
58 14 2.492 126.7 65.0 84.0 56.1 87.4 102.4 95.4 152.4 140.5 94.6 138.1
59 14 3.270 105.9 61.7 118.8 98.4 136.1 49.0 54.3 53.9 93.3 73.8 78.5
61 15 2.832 106.1 93.4 97.1 91.2 53.1 139.5 88.0 162.3 112.4 128.7 101.3
62 15 2.999 93.7 83.7 136.8 129.9 104.9 79.9 41.6 61.3 77.3 102.6 49.4
69 17 3.247 48.7 115.5 84.8 113.3 96.2 71.0 95.1 17.2 38.2 75.1 51.6
70 17 3.121 60.3 127.4 46.9 79.3 47.1 121.4 141.1 109.4 74.8 95.1 99.0
Atom Code x y z Height Symmetry transformation
1 1 -0.2366 0.4793 -0.1230 0.80 0.0000-X 1.0000-Y 0.0000-Z
1 2 0.7634 0.4793 -0.1230 3.80 1.0000-X 1.0000-Y 0.0000-Z
2 3 0.2282 0.2694 0.0271 2.32 0.5000-X -0.5000+Y 0.5000-Z
2 4 0.7718 0.7306 0.9729 3.97 0.5000+X 1.5000-Y 0.5000+Z
2 5 0.7718 0.7306 -0.0271 3.73 0.5000+X 1.5000-Y -0.5000+Z
2 6 -0.2282 0.7306 -0.0271 0.73 -0.5000+X 1.5000-Y -0.5000+Z
2 7 -0.2282 0.7306 0.9729 0.97 -0.5000+X 1.5000-Y 0.5000+Z
3 8 0.4231 0.5982 -0.6425 2.60 0.0000+X 0.0000+Y -1.0000+Z
3 9 0.5769 0.4018 -0.3575 3.22 1.0000-X 1.0000-Y 0.0000-Z
3 10 0.5769 0.4018 0.6425 3.46 1.0000-X 1.0000-Y 1.0000-Z
3 11 -0.0769 0.9018 0.8575 1.32 -0.5000+X 1.5000-Y 0.5000+Z
4 12 0.5576 0.6598 -0.3567 3.04 0.0000+X 0.0000+Y -1.0000+Z
4 13 -0.4424 0.6598 0.6433 0.28 -1.0000+X 0.0000+Y 0.0000+Z
4 14 0.4424 0.3402 0.3567 3.01 1.0000-X 1.0000-Y 1.0000-Z
4 15 0.0576 0.8402 0.1433 1.58 -0.5000+X 1.5000-Y -0.5000+Z
4 16 0.0576 0.8402 1.1433 1.82 -0.5000+X 1.5000-Y 0.5000+Z
5 17 0.2689 0.5382 0.7471 2.50 0.0000+X 0.0000+Y 1.0000+Z
5 18 0.7311 0.4618 0.2529 3.80 1.0000-X 1.0000-Y 0.0000-Z
5 19 -0.2689 0.4618 0.2529 0.80 0.0000-X 1.0000-Y 0.0000-Z
6 20 0.5088 0.6178 1.0047 3.24 0.0000+X 0.0000+Y 1.0000+Z
6 21 -0.4912 0.6178 0.0047 0.00 -1.0000+X 0.0000+Y 0.0000+Z
6 22 0.4912 0.3822 -0.0047 3.05 1.0000-X 1.0000-Y 0.0000-Z
6 23 -0.5088 0.3822 -0.0047 0.05 0.0000-X 1.0000-Y 0.0000-Z
6 24 0.0088 0.8822 0.5047 1.50 -0.5000+X 1.5000-Y 0.5000+Z
7 25 1.0350 0.6619 0.5795 4.70 1.0000+X 0.0000+Y 0.0000+Z
7 26 0.0350 0.6619 -0.4205 1.46 0.0000+X 0.0000+Y -1.0000+Z
7 27 -0.0350 0.3381 0.4205 1.60 0.0000-X 1.0000-Y 1.0000-Z
7 28 0.5350 0.8381 0.0795 3.00 0.5000+X 1.5000-Y -0.5000+Z
7 29 0.5350 0.8381 1.0795 3.24 0.5000+X 1.5000-Y 0.5000+Z
8 30 0.2254 0.7017 1.1994 2.40 0.0000+X 0.0000+Y 1.0000+Z
8 31 -0.2254 0.2983 -0.1994 0.89 0.0000-X 1.0000-Y 0.0000-Z
8 32 0.7254 0.7983 0.6994 3.74 0.5000+X 1.5000-Y 0.5000+Z
8 33 -0.2746 0.7983 0.6994 0.74 -0.5000+X 1.5000-Y 0.5000+Z
9 34 0.9805 0.5979 0.3044 4.50 1.0000+X 0.0000+Y 0.0000+Z
9 35 0.0195 0.4021 -0.3044 1.56 0.0000-X 1.0000-Y 0.0000-Z
9 36 0.0195 0.4021 0.6956 1.80 0.0000-X 1.0000-Y 1.0000-Z
9 37 0.4805 0.9021 0.8044 2.98 0.5000+X 1.5000-Y 0.5000+Z
10 38 0.2417 0.4414 -0.5467 2.15 0.0000+X 0.0000+Y -1.0000+Z
10 39 0.7583 0.5586 0.5467 3.91 1.0000-X 1.0000-Y 1.0000-Z
10 40 0.7583 0.5586 -0.4533 3.66 1.0000-X 1.0000-Y 0.0000-Z
10 41 -0.2417 0.5586 0.5467 0.91 0.0000-X 1.0000-Y 1.0000-Z
10 42 0.2583 0.9414 1.0467 2.35 0.5000-X 0.5000+Y 1.5000-Z
11 43 0.0164 0.6242 -0.0717 1.50 0.0000-X 1.0000-Y 0.0000-Z
11 44 1.0164 0.6242 0.9283 4.74 1.0000-X 1.0000-Y 1.0000-Z
11 45 0.0164 0.6242 0.9283 1.74 0.0000-X 1.0000-Y 1.0000-Z
11 46 0.5164 0.8758 0.4283 3.01 0.5000-X 0.5000+Y 0.5000-Z
12 47 -0.2382 0.3834 -0.1853 0.82 0.0000-X 1.0000-Y 0.0000-Z
12 48 -0.2618 0.8834 0.6853 0.73 -0.5000+X 1.5000-Y 0.5000+Z
12 49 0.7382 0.8834 0.6853 3.73 0.5000+X 1.5000-Y 0.5000+Z
13 50 0.2384 0.6262 -0.4973 2.06 0.0000+X 0.0000+Y -1.0000+Z
13 51 -0.2384 0.3738 0.4973 0.99 0.0000-X 1.0000-Y 1.0000-Z
13 52 -0.2384 0.3738 -0.5027 0.75 0.0000-X 1.0000-Y 0.0000-Z
13 53 -0.2616 0.8738 1.0027 0.81 -0.5000+X 1.5000-Y 0.5000+Z
14 54 0.2304 0.7847 -0.1633 2.05 0.0000+X 0.0000+Y -1.0000+Z
14 55 -0.2304 0.2153 0.1633 1.01 0.0000-X 1.0000-Y 1.0000-Z
14 56 0.2696 0.2847 0.6633 2.60 0.5000-X -0.5000+Y 1.5000-Z
14 57 0.2696 0.2847 -0.3367 2.35 0.5000-X -0.5000+Y 0.5000-Z
14 58 0.7304 0.7153 0.3367 3.70 0.5000+X 1.5000-Y -0.5000+Z
14 59 -0.2696 0.7153 0.3367 0.70 -0.5000+X 1.5000-Y -0.5000+Z
15 60 0.2174 0.2948 -0.1134 2.25 0.5000-X -0.5000+Y 0.5000-Z
15 61 0.7826 0.7052 0.1134 3.81 0.5000+X 1.5000-Y -0.5000+Z
15 62 -0.2174 0.7052 0.1134 0.81 -0.5000+X 1.5000-Y -0.5000+Z
16 63 -0.0462 0.5803 -0.1774 1.31 0.0000-X 1.0000-Y 0.0000-Z
16 64 0.9538 0.5803 0.8226 4.55 1.0000-X 1.0000-Y 1.0000-Z
16 65 0.9538 0.5803 -0.1774 4.31 1.0000-X 1.0000-Y 0.0000-Z
16 66 -0.0462 0.5803 0.8226 1.55 0.0000-X 1.0000-Y 1.0000-Z
16 67 0.4538 0.9197 0.3226 2.77 0.5000-X 0.5000+Y 0.5000-Z
17 68 0.2086 0.4347 0.7956 2.38 0.0000+X 0.0000+Y 1.0000+Z
17 69 -0.2086 0.5653 0.2044 0.92 0.0000-X 1.0000-Y 0.0000-Z
17 70 0.7914 0.5653 0.2044 3.92 1.0000-X 1.0000-Y 0.0000-Z
17 71 0.2914 0.9347 0.7044 2.37 0.5000-X 0.5000+Y 0.5000-Z
18 72 -0.3094 0.3407 -0.2498 0.61 0.0000-X 1.0000-Y 0.0000-Z
18 73 0.6906 0.3407 -0.2498 3.61 1.0000-X 1.0000-Y 0.0000-Z
18 74 -0.1906 0.8407 0.7498 0.98 -0.5000+X 1.5000-Y 0.5000+Z
0.2 seconds elapsed time
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+ baalf5 finished at 15:43:37 Total elapsed time: 12.6 secs +
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