╧ п/п | x/a | y/b | z/c | B(j) | Заселенность |
---|---|---|---|---|---|
1 | 0.5595 | 0.2892 | 0.2395 | 0.0000 | U |
2 | -0.0593 | 0.2897 | 0.2359 | 0.0000 | U |
3 | 0.2490 | 0.2919 | 0.2834 | 0.0000 | U |
4 | -0.0734 | 0.4322 | 0.0469 | 0.0000 | Ca |
5 | 0.2410 | 0.2400 | 0.4230 | 0.0000 | C |
6 | 0.5110 | 0.3100 | 0.1540 | 0.0000 | O |
7 | -0.0110 | 0.3140 | 0.1560 | 0.0000 | O |
8 | 0.1100 | 0.1090 | 0.2515 | 0.0000 | O |
9 | 0.3880 | 0.1050 | 0.2670 | 0.0000 | O |
10 | 0.6100 | 0.2820 | 0.3205 | 0.0000 | O |
11 | -0.1120 | 0.2400 | 0.3160 | 0.0000 | O |
12 | 0.1000 | 0.4630 | 0.2780 | 0.0000 | O |
13 | 0.3900 | 0.4740 | 0.2720 | 0.0000 | O |
14 | 0.1870 | 0.1260 | 0.3800 | 0.0000 | O |
15 | 0.2240 | 0.2110 | 0.4817 | 0.0000 | O |
16 | 0.2860 | 0.3840 | 0.3966 | 0.0000 | O |
17 | 0.7520 | 0.2850 | 0.1980 | 0.0000 | OH |
18 | -0.2520 | 0.2350 | 0.0522 | 0.0000 | H2O |
19 | 0.2540 | 0.3630 | 0.1670 | 0.0000 | H2O |
20 | 0.4590 | 0.0280 | 0.0668 | 0.0000 | H2O |
21 | 0.0930 | 0.6290 | 0.0530 | 0.0000 | H2O |
22 | 0.0450 | 0.1590 | 0.0160 | 0.0000 | H2O |
23 | 0.2090 | 0.0360 | 0.1030 | 0.0000 | H2O |
24 | -0.0790 | -0.0820 | -0.0580 | 0.0000 | H2O |