N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0907 | 0.3479 | 0.0173 | 0.1200 | Ca |
2 | 0.0918 | 0.5478 | 0.3208 | 0.1500 | Ca |
3 | 0.4139 | 0.5599 | 0.2336 | 0.1800 | Ca |
4 | 0.4083 | 0.7729 | 0.4281 | 0.1100 | Ca |
5 | 0.0891 | 0.3394 | 0.5129 | 0.1400 | Ca |
6 | 0.0962 | 0.5451 | 0.8271 | 0.1300 | Ca |
7 | 0.4125 | 0.5695 | 0.7345 | 0.1400 | Ca |
8 | 0.4064 | 0.7617 | 0.9296 | 0.1600 | Ca |
9 | 0.2142 | 0.9425 | 0.9715 | 0.1900 | Ca |
10 | 0.5425 | 0.0055 | 0.4378 | 0.1200 | B |
11 | 0.0567 | 0.6242 | 0.1122 | 0.1000 | B |
12 | 0.2518 | 0.5985 | 0.2760 | 0.1500 | B |
13 | 0.5499 | 0.3440 | 0.3603 | 0.1000 | B |
14 | 0.0397 | 0.2741 | 0.1856 | 0.1000 | B |
15 | 0.2598 | 0.4968 | 0.0234 | 0.1000 | B |
16 | -0.0087 | 0.7641 | 0.1877 | 0.1000 | B |
17 | 0.1406 | 0.4438 | 0.1987 | 0.1000 | B |
18 | 0.3518 | 0.6794 | 0.0508 | 0.1000 | B |
19 | 0.5035 | 0.5020 | 0.4588 | 0.1100 | B |
20 | 0.5209 | 0.3652 | 0.2143 | 0.1500 | B |
21 | 0.2515 | 0.6832 | 0.4101 | 0.0000 | B |
22 | -0.0115 | 0.1358 | 0.0389 | 0.2400 | B |
23 | 0.5360 | 0.9902 | 0.9248 | 0.1000 | B |
24 | 0.0519 | 0.6352 | 0.6135 | 0.1100 | B |
25 | 0.2499 | 0.5817 | 0.7801 | 0.1000 | B |
26 | 0.5629 | 0.3627 | 0.8624 | 0.1000 | B |
27 | 0.0465 | 0.2526 | 0.6812 | 0.0900 | B |
28 | 0.2538 | 0.4902 | 0.5072 | 0.1700 | B |
29 | 0.0020 | 0.7672 | 0.7050 | 0.1000 | B |
30 | 0.1398 | 0.4431 | 0.6858 | 0.1100 | B |
31 | 0.3561 | 0.6523 | 0.5579 | 0.0500 | B |
32 | 0.5029 | 0.5047 | 0.9464 | 0.1000 | B |
33 | 0.5010 | 0.3459 | 0.6986 | 0.1000 | B |
34 | 0.2506 | 0.6678 | 0.9136 | 0.1200 | B |
35 | -0.0098 | 0.1156 | 0.5502 | 0.1000 | B |
36 | 0.3198 | 0.5673 | 0.0787 | 0.2900 | O |
37 | 0.5053 | 0.9375 | 0.4751 | 0.0000 | O |
38 | 0.1061 | 0.5200 | 0.1185 | 0.0000 | O |
39 | 0.0064 | 0.7282 | 0.2731 | 0.0700 | O |
40 | 0.5225 | 0.4252 | 0.2928 | 0.4100 | O |
41 | 0.3096 | 0.7394 | 0.4868 | 0.2600 | O |
42 | 0.1869 | 0.5368 | 0.2677 | 0.2700 | O |
43 | 0.4057 | 0.6058 | 0.0304 | 0.0000 | O |
44 | 0.0897 | 0.3699 | 0.2270 | 0.0000 | O |
45 | 0.3979 | 0.7344 | 0.1335 | 0.0000 | O |
46 | 0.4528 | 0.8910 | 0.0664 | 0.0000 | O |
47 | 0.2226 | 0.5559 | 0.4296 | 0.8000 | O |
48 | 0.0473 | 0.2337 | 0.1149 | 0.0300 | O |
49 | 0.0396 | 0.6599 | 0.1775 | 0.3000 | O |
50 | 0.0143 | 0.6842 | 0.0361 | 0.0000 | O |
51 | 0.4723 | 0.4408 | 0.1373 | 0.1500 | O |
52 | 0.2883 | 0.6625 | 0.3532 | 0.0000 | O |
53 | 0.1837 | 0.3587 | 0.1666 | 0.9600 | OH |
54 | 0.0689 | 0.2797 | 0.3751 | 0.0700 | OH |
55 | -0.0409 | 0.4945 | 0.4248 | 0.6400 | OH |
56 | 0.4391 | 0.5269 | 0.3804 | 0.1600 | OH |
57 | 0.0808 | 0.5795 | 0.4518 | 0.0000 | OH |
58 | 0.4128 | 0.8277 | 0.2984 | 0.0000 | OH |
59 | 0.1831 | 0.7627 | 0.3754 | 0.7100 | OH |
60 | 0.5353 | 0.6380 | 0.4587 | 0.0000 | OH |
61 | 0.2835 | 0.5674 | 0.2197 | 0.0000 | OH |
62 | 0.5316 | 0.7078 | 0.3071 | 0.0600 | OH |
63 | 0.2270 | 0.3774 | 0.0344 | 0.8000 | OH |
64 | -0.0231 | 0.4065 | 0.2975 | 0.7300 | OH |
65 | 0.3117 | 0.5435 | 0.5748 | 0.0000 | O |
66 | 0.4931 | 0.9518 | 0.9644 | 0.2200 | O |
67 | 0.0865 | 0.5191 | 0.6117 | 0.1300 | O |
68 | -0.0155 | 0.6988 | 0.7704 | 0.0000 | O |
69 | 0.5214 | 0.4070 | 0.7818 | 0.0000 | O |
70 | 0.2981 | 0.7519 | 0.9857 | 0.0000 | O |
71 | 0.1828 | 0.5251 | 0.7582 | 0.0000 | O |
72 | 0.5859 | 0.1058 | 0.4820 | 0.3500 | O |
73 | 0.1001 | 0.3506 | 0.7179 | 0.4700 | O |
74 | 0.3898 | 0.7569 | 0.6245 | 0.2400 | O |
75 | 0.4354 | 0.9077 | 0.5620 | 0.6700 | O |
76 | 0.2337 | 0.5351 | 0.9393 | 0.0000 | O |
77 | 0.0290 | 0.2198 | 0.5993 | 0.0000 | O |
78 | 0.0495 | 0.6743 | 0.6845 | 0.0000 | O |
79 | 0.0069 | 0.6754 | 0.5362 | 0.5100 | O |
80 | 0.4687 | 0.4717 | 0.6515 | 0.0000 | O |
81 | 0.2862 | 0.6267 | 0.8586 | 0.8500 | O |
82 | 0.1860 | 0.3446 | 0.6658 | 0.0000 | OH |
83 | 0.0831 | 0.3026 | 0.8701 | 0.0400 | OH |
84 | -0.0206 | 0.4827 | 0.9504 | 0.0000 | OH |
85 | 0.4260 | 0.5137 | 0.8787 | 0.0000 | OH |
86 | 0.0823 | 0.6231 | 0.9520 | 0.1000 | OH |
87 | 0.4009 | 0.8383 | 0.7884 | 0.5700 | OH |
88 | 0.1815 | 0.7462 | 0.8707 | 0.0000 | OH |
89 | 0.5446 | 0.6331 | 0.9715 | 1.0000 | OH |
90 | 0.2928 | 0.5955 | 0.7370 | 0.0300 | OH |
91 | 0.5170 | 0.7317 | 0.8073 | 0.0000 | OH |
92 | 0.2213 | 0.3867 | 0.5313 | 0.0000 | OH |
93 | -0.0292 | 0.4168 | 0.7818 | 0.0000 | OH |
94 | 0.1740 | 0.0636 | 0.3573 | 0.5000 | (Cl) |
95 | 0.1898 | 0.9585 | 0.2107 | 0.4200 | (Cl) |
96 | 0.3327 | 0.2716 | 0.8780 | 0.3200 | (Cl) |
97 | 0.2893 | 0.0715 | 0.7218 | 0.3400 | (Cl) |
98 | 0.3496 | 0.3358 | 0.1929 | 0.2100 | H2O |
99 | 0.1432 | 0.1029 | 0.0326 | 0.0200 | H2O |
100 | 0.3341 | 0.9819 | 0.4044 | 0.4500 | H2O |
101 | 0.2038 | 0.7854 | 0.0724 | 0.0900 | H2O |
102 | 0.3032 | 0.3108 | 0.3685 | 0.5300 | H2O |
103 | 0.1855 | 0.1212 | 0.8709 | 0.3300 | H2O |
104 | 0.3651 | 0.3105 | 0.7235 | 0.5100 | H2O |
105 | 0.1670 | 0.1211 | 0.5487 | 0.2200 | H2O |
106 | 0.3329 | 0.9692 | -0.1264 | 0.3800 | H2O |
107 | 0.3144 | 0.0706 | 0.5607 | 0.1200 | H2O |
108 | 0.1853 | 0.7788 | 0.5462 | 0.4100 | H2O |
109 | 0.0809 | 0.9397 | 0.9001 | 0.2500 | H2O |
110 | 0.1684 | 0.8515 | 0.7069 | 0.3000 | H2O |