| ## |
Structure 1 |
× |
Structure 2 |
interface area, Å2 |
ΔiG kcal/mol |
ΔiG P-value |
NHB |
NSB |
NDS |
CSS |
| NN |
«» |
Range |
iNat |
iNres |
Surface Å2 |
Range |
Symmetry op-n |
Sym.ID |
iNat |
iNres |
Surface Å2 |
1 |
|
M |
472 |
113 |
18827 |
◊ |
L |
x,y,z |
1_555 |
452 |
109 |
17653 |
4159.4 |
-64.9 |
0.875 |
47 |
13 |
0 |
0.425 |
2 |
|
M |
250 |
62 |
18827 |
◊ |
H |
x,y,z |
1_555 |
283 |
81 |
14639 |
2617.2 |
-18.6 |
0.888 |
39 |
15 |
0 |
0.403 |
3 |
|
L |
156 |
40 |
17653 |
◊ |
H |
x,y,z |
1_555 |
183 |
56 |
14639 |
1517.1 |
-15.6 |
0.796 |
18 |
1 |
0 |
0.444 |
4 |
|
[SPO]M:1316 |
41 |
1 |
1162 |
f |
M |
x,y,z |
1_555 |
102 |
29 |
18827 |
738.3 |
-7.4 |
0.538 |
1 |
0 |
0 |
0.083 |
5 |
|
[BCL]M:1304 |
56 |
1 |
1367 |
f |
M |
x,y,z |
1_555 |
81 |
30 |
18827 |
570.4 |
-10.1 |
0.481 |
1 |
0 |
0 |
0.111 |
6 |
|
[BCL]L:1282 |
56 |
1 |
1331 |
f |
L |
x,y,z |
1_555 |
89 |
28 |
17653 |
536.2 |
-8.2 |
0.674 |
2 |
0 |
0 |
0.171 |
7 |
|
[BPH]L:1285 |
49 |
1 |
1348 |
◊ |
L |
x,y,z |
1_555 |
85 |
28 |
17653 |
512.7 |
-6.4 |
0.751 |
1 |
0 |
0 |
0.033 |
8 |
|
[BPH]M:1314 |
41 |
1 |
1333 |
◊ |
M |
x,y,z |
1_555 |
71 |
20 |
18827 |
461.4 |
-5.4 |
0.683 |
1 |
0 |
0 |
0.028 |
9 |
|
[U10]M:1315 |
36 |
1 |
1174 |
f |
M |
x,y,z |
1_555 |
69 |
20 |
18827 |
437.2 |
-5.8 |
0.790 |
2 |
0 |
0 |
0.070 |
10 |
|
[BCL]M:1303 |
39 |
1 |
1196 |
f |
M |
x,y,z |
1_555 |
41 |
16 |
18827 |
368.4 |
-9.6 |
0.145 |
0 |
0 |
0 |
0.101 |
11 |
|
L |
36 |
11 |
17653 |
◊ |
H |
-y+1,x-y+1,z+1/3 |
2_665 |
41 |
13 |
14639 |
363.3 |
-2.9 |
0.788 |
3 |
0 |
0 |
0.000 |
12 |
|
H |
38 |
14 |
14639 |
◊ |
M |
-x+1,-x+y,-z+1/3 |
6_655 |
31 |
9 |
18827 |
310.1 |
-1.5 |
0.830 |
5 |
0 |
0 |
0.000 |
13 |
|
M |
28 |
11 |
18827 |
◊ |
L |
-x+1,-x+y,-z+1/3 |
6_655 |
29 |
11 |
17653 |
309.1 |
-3.4 |
0.631 |
1 |
0 |
0 |
0.000 |
14 |
|
[BCL]L:1283 |
37 |
1 |
1194 |
f |
L |
x,y,z |
1_555 |
41 |
12 |
17653 |
296.6 |
-7.8 |
0.301 |
0 |
0 |
0 |
0.146 |
15 |
|
[UQ2]L:1286 |
22 |
1 |
594 |
f |
L |
x,y,z |
1_555 |
50 |
16 |
17653 |
295.0 |
-3.8 |
0.709 |
1 |
0 |
0 |
0.079 |
16 |
|
[BPH]M:1314 |
30 |
1 |
1333 |
f |
L |
x,y,z |
1_555 |
27 |
9 |
17653 |
253.9 |
-8.0 |
0.231 |
0 |
0 |
0 |
0.149 |
17 |
|
[U10]M:1315 |
15 |
1 |
1174 |
◊ |
L |
x,y,z |
1_555 |
37 |
11 |
17653 |
236.7 |
-6.3 |
0.498 |
0 |
0 |
0 |
0.030 |
18 |
|
[LDA]M:1306 |
14 |
1 |
520 |
◊ |
M |
x,y,z |
1_555 |
37 |
7 |
18827 |
228.9 |
1.4 |
0.469 |
0 |
0 |
0 |
0.000 |
19 |
|
[BCL]M:1303 |
30 |
1 |
1196 |
◊ |
L |
x,y,z |
1_555 |
34 |
8 |
17653 |
225.8 |
-4.3 |
0.565 |
1 |
0 |
0 |
0.023 |
20 |
|
[BPH]L:1285 |
24 |
1 |
1348 |
◊ |
[BCL]L:1283 |
x,y,z |
1_555 |
35 |
1 |
1194 |
225.7 |
-0.5 |
0.677 |
0 |
0 |
0 |
0.002 |
21 |
|
[BPH]L:1285 |
33 |
1 |
1348 |
f |
M |
x,y,z |
1_555 |
32 |
10 |
18827 |
221.5 |
-7.4 |
0.199 |
0 |
0 |
0 |
0.078 |
22 |
|
[BPH]M:1314 |
37 |
1 |
1333 |
◊ |
[BCL]M:1304 |
x,y,z |
1_555 |
20 |
1 |
1367 |
214.8 |
0.0 |
0.771 |
0 |
0 |
0 |
0.000 |
23 |
|
[BCL]L:1283 |
27 |
1 |
1194 |
◊ |
M |
x,y,z |
1_555 |
32 |
9 |
18827 |
211.6 |
-2.6 |
0.562 |
0 |
0 |
0 |
0.012 |
24 |
|
[HTO]L:1288 |
10 |
1 |
323 |
f |
L |
x,y,z |
1_555 |
32 |
9 |
17653 |
192.7 |
3.3 |
0.182 |
1 |
0 |
0 |
0.000 |
25 |
|
[LDA]M:1305 |
14 |
1 |
530 |
f |
M |
x,y,z |
1_555 |
26 |
9 |
18827 |
191.5 |
-1.4 |
0.168 |
0 |
0 |
0 |
0.015 |
26 |
|
[LDA]M:1312 |
12 |
1 |
500 |
f |
L |
x,y,z |
1_555 |
22 |
8 |
17653 |
180.6 |
0.5 |
0.339 |
0 |
0 |
0 |
0.000 |
27 |
|
[BCL]L:1283 |
21 |
1 |
1194 |
f |
[BCL]L:1282 |
x,y,z |
1_555 |
28 |
1 |
1331 |
175.8 |
0.1 |
0.697 |
0 |
0 |
0 |
0.000 |
28 |
|
[LDA]M:1307 |
14 |
1 |
495 |
f |
H |
x,y,z |
1_555 |
24 |
9 |
14639 |
174.0 |
-0.3 |
0.255 |
1 |
0 |
0 |
0.045 |
29 |
|
[BPH]L:1285 |
37 |
1 |
1348 |
◊ |
[BCL]L:1282 |
x,y,z |
1_555 |
20 |
1 |
1331 |
171.9 |
0.0 |
0.757 |
0 |
0 |
0 |
0.000 |
30 |
|
[BCL]M:1303 |
23 |
1 |
1196 |
f |
[BCL]M:1304 |
x,y,z |
1_555 |
23 |
1 |
1367 |
169.7 |
-0.3 |
0.711 |
0 |
0 |
0 |
0.003 |
31 |
|
[LDA]L:1284 |
12 |
1 |
484 |
◊ |
L |
x,y,z |
1_555 |
21 |
7 |
17653 |
167.7 |
-0.1 |
0.306 |
0 |
0 |
0 |
0.000 |
32 |
|
[SPO]M:1316 |
20 |
1 |
1162 |
f |
[BCL]M:1303 |
x,y,z |
1_555 |
22 |
1 |
1196 |
164.3 |
-0.5 |
0.561 |
0 |
0 |
0 |
0.005 |
33 |
|
H |
17 |
7 |
14639 |
◊ |
H |
y,x,-z |
4_555 |
17 |
7 |
14639 |
160.8 |
-2.8 |
0.380 |
1 |
0 |
0 |
0.000 |
34 |
|
[LDA]M:1309 |
12 |
1 |
512 |
◊ |
M |
x,y,z |
1_555 |
22 |
8 |
18827 |
154.0 |
2.0 |
0.459 |
0 |
0 |
0 |
0.000 |
35 |
|
[BCL]M:1304 |
27 |
1 |
1367 |
◊ |
[BCL]L:1282 |
x,y,z |
1_555 |
27 |
1 |
1331 |
149.7 |
-3.6 |
0.506 |
0 |
0 |
0 |
0.017 |
36 |
|
H |
22 |
7 |
14639 |
◊ |
L |
-x+1,-x+y,-z+1/3 |
6_655 |
16 |
6 |
17653 |
149.0 |
-1.4 |
0.701 |
1 |
0 |
0 |
0.000 |
37 |
|
[LDA]M:1310 |
13 |
1 |
517 |
◊ |
M |
x,y,z |
1_555 |
16 |
5 |
18827 |
147.6 |
-0.1 |
0.184 |
0 |
0 |
0 |
0.000 |
38 |
|
[LDA]M:1311 |
13 |
1 |
510 |
f |
L |
x,y,z |
1_555 |
18 |
8 |
17653 |
141.2 |
-0.3 |
0.231 |
0 |
0 |
0 |
0.005 |
39 |
|
[BCL]M:1304 |
18 |
1 |
1367 |
◊ |
L |
x,y,z |
1_555 |
23 |
8 |
17653 |
130.1 |
-2.0 |
0.633 |
0 |
0 |
0 |
0.010 |
40 |
|
[BPH]M:1314 |
11 |
1 |
1333 |
◊ |
[BCL]M:1303 |
x,y,z |
1_555 |
23 |
1 |
1196 |
119.6 |
-0.4 |
0.630 |
0 |
0 |
0 |
0.002 |
41 |
|
[LDA]M:1305 |
11 |
1 |
530 |
◊ |
H |
x,y,z |
1_555 |
12 |
6 |
14639 |
117.5 |
-0.7 |
0.130 |
0 |
0 |
0 |
0.007 |
42 |
|
[LDA]M:1307 |
14 |
1 |
495 |
◊ |
M |
x,y,z |
1_555 |
14 |
4 |
18827 |
113.6 |
1.9 |
0.435 |
1 |
0 |
0 |
0.000 |
43 |
|
[BPH]M:1314 |
13 |
1 |
1333 |
f |
[LDA]M:1310 |
x,y,z |
1_555 |
9 |
1 |
517 |
105.4 |
-0.1 |
0.299 |
0 |
0 |
0 |
0.002 |
44 |
|
[GOL]L:1290 |
6 |
1 |
218 |
f |
L |
x,y,z |
1_555 |
15 |
8 |
17653 |
103.8 |
-1.5 |
0.516 |
1 |
0 |
0 |
0.035 |
45 |
|
[LDA]M:1308 |
10 |
1 |
513 |
◊ |
[LDA]M:1307 |
x,y,z |
1_555 |
11 |
1 |
495 |
101.7 |
3.2 |
0.226 |
0 |
0 |
0 |
0.000 |
46 |
|
[BCL]L:1282 |
18 |
1 |
1331 |
◊ |
M |
x,y,z |
1_555 |
12 |
6 |
18827 |
101.3 |
-2.1 |
0.462 |
0 |
0 |
0 |
0.010 |
47 |
|
[LDA]M:1311 |
8 |
1 |
510 |
◊ |
[BCL]M:1303 |
x,y,z |
1_555 |
14 |
1 |
1196 |
100.2 |
1.3 |
0.446 |
0 |
0 |
0 |
0.000 |
48 |
|
[U10]M:1315 |
14 |
1 |
1174 |
f |
[BPH]L:1285 |
x,y,z |
1_555 |
7 |
1 |
1348 |
94.4 |
-1.9 |
0.622 |
0 |
0 |
0 |
0.020 |
49 |
|
[LDA]M:1305 |
10 |
1 |
530 |
◊ |
[BCL]L:1283 |
x,y,z |
1_555 |
11 |
1 |
1194 |
86.6 |
1.1 |
0.347 |
0 |
0 |
0 |
0.000 |
50 |
|
[PO4]L:1287 |
5 |
1 |
189 |
f |
L |
x,y,z |
1_555 |
13 |
5 |
17653 |
86.1 |
-4.6 |
0.922 |
1 |
0 |
0 |
0.095 |
51 |
|
[LDA]M:1310 |
9 |
1 |
517 |
f |
[LDA]M:1309 |
x,y,z |
1_555 |
8 |
1 |
512 |
85.8 |
4.1 |
0.322 |
0 |
0 |
0 |
0.000 |
52 |
|
[GOL]L:1289 |
5 |
1 |
220 |
f |
L |
x,y,z |
1_555 |
13 |
8 |
17653 |
82.9 |
0.0 |
0.686 |
2 |
0 |
0 |
0.016 |
53 |
|
[LDA]M:1308 |
9 |
1 |
513 |
◊ |
M |
x,y,z |
1_555 |
10 |
4 |
18827 |
72.5 |
1.7 |
0.459 |
0 |
0 |
0 |
0.000 |
54 |
|
[LDA]M:1309 |
8 |
1 |
512 |
f |
L |
x,y,z |
1_555 |
10 |
3 |
17653 |
70.5 |
0.6 |
0.365 |
0 |
0 |
0 |
0.000 |
55 |
|
[LDA]M:1308 |
6 |
1 |
513 |
f |
L |
x,y,z |
1_555 |
8 |
3 |
17653 |
68.8 |
-1.1 |
0.216 |
0 |
0 |
0 |
0.020 |
56 |
|
[U10]M:1315 |
7 |
1 |
1174 |
◊ |
[LDA]M:1308 |
x,y,z |
1_555 |
9 |
1 |
513 |
68.8 |
1.6 |
0.414 |
0 |
0 |
0 |
0.000 |
57 |
|
[UQ2]L:1286 |
6 |
1 |
594 |
◊ |
M |
x,y,z |
1_555 |
7 |
3 |
18827 |
67.9 |
-1.6 |
0.351 |
0 |
0 |
0 |
0.008 |
58 |
|
[GOL]L:1289 |
4 |
1 |
220 |
◊ |
H |
x,y,z |
1_555 |
11 |
4 |
14639 |
66.9 |
-0.6 |
0.531 |
0 |
0 |
0 |
0.011 |
59 |
|
[LDA]L:1284 |
8 |
1 |
484 |
◊ |
[BCL]L:1283 |
x,y,z |
1_555 |
6 |
1 |
1194 |
66.7 |
0.5 |
0.283 |
0 |
0 |
0 |
0.000 |
60 |
|
[GOL]X:1007 |
5 |
1 |
217 |
f |
H |
x,y,z |
1_555 |
10 |
1 |
14639 |
53.8 |
-1.0 |
0.478 |
0 |
0 |
0 |
0.055 |
61 |
|
L |
5 |
2 |
17653 |
x |
L |
-y+1,x-y+1,z+1/3 |
2_665 |
5 |
1 |
17653 |
53.5 |
1.3 |
0.919 |
2 |
3 |
0 |
0.000 |
62 |
|
[GOL]M:1317 |
5 |
1 |
220 |
f |
L |
x,y,z |
1_555 |
6 |
3 |
17653 |
50.1 |
-0.0 |
0.637 |
0 |
0 |
0 |
0.000 |
63 |
|
[GOL]M:1317 |
5 |
1 |
220 |
◊ |
[LDA]M:1305 |
x,y,z |
1_555 |
4 |
1 |
530 |
49.9 |
0.1 |
0.353 |
0 |
0 |
0 |
0.000 |
64 |
|
[U10]M:1315 |
7 |
1 |
1174 |
◊ |
[LDA]M:1307 |
x,y,z |
1_555 |
4 |
1 |
495 |
49.0 |
-0.3 |
0.408 |
0 |
0 |
0 |
0.004 |
65 |
|
[LDA]M:1311 |
5 |
1 |
510 |
◊ |
M |
x,y,z |
1_555 |
6 |
2 |
18827 |
47.9 |
1.0 |
0.381 |
0 |
0 |
0 |
0.000 |
66 |
|
[FE]M:1313 |
1 |
1 |
137 |
f |
M |
x,y,z |
1_555 |
10 |
5 |
18827 |
47.9 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.093 |
67 |
|
M |
8 |
4 |
18827 |
◊ |
[PO4]L:1287 |
-x+1,-x+y,-z+1/3 |
6_655 |
4 |
1 |
189 |
46.8 |
-2.5 |
0.882 |
2 |
0 |
0 |
0.000 |
68 |
|
[FE]M:1313 |
1 |
1 |
137 |
◊ |
L |
x,y,z |
1_555 |
8 |
3 |
17653 |
45.7 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.033 |
69 |
|
[UQ2]L:1286 |
4 |
1 |
594 |
f |
[LDA]M:1309 |
x,y,z |
1_555 |
4 |
1 |
512 |
44.9 |
-0.8 |
0.280 |
0 |
0 |
0 |
0.014 |
70 |
|
[U10]M:1315 |
9 |
1 |
1174 |
◊ |
[BCL]L:1282 |
x,y,z |
1_555 |
3 |
1 |
1331 |
44.1 |
-0.4 |
0.727 |
0 |
0 |
0 |
0.002 |
71 |
|
[LDA]M:1312 |
6 |
1 |
500 |
f |
[LDA]M:1311 |
x,y,z |
1_555 |
4 |
1 |
510 |
43.0 |
0.8 |
0.182 |
0 |
0 |
0 |
0.000 |
72 |
|
[BCL]M:1303 |
6 |
1 |
1196 |
◊ |
[BCL]L:1282 |
x,y,z |
1_555 |
7 |
1 |
1331 |
42.1 |
-1.3 |
0.462 |
0 |
0 |
0 |
0.006 |
73 |
|
[GOL]M:1317 |
5 |
1 |
220 |
f |
[BCL]L:1283 |
x,y,z |
1_555 |
8 |
1 |
1194 |
39.6 |
-0.4 |
0.517 |
0 |
0 |
0 |
0.008 |
74 |
|
[LDA]M:1310 |
5 |
1 |
517 |
f |
L |
x,y,z |
1_555 |
6 |
2 |
17653 |
38.9 |
0.5 |
0.459 |
0 |
0 |
0 |
0.000 |
75 |
|
[UQ2]L:1286 |
7 |
1 |
594 |
f |
[LDA]M:1312 |
x,y,z |
1_555 |
3 |
1 |
500 |
34.9 |
-0.0 |
0.339 |
0 |
0 |
0 |
0.000 |
76 |
|
[BCL]L:1283 |
4 |
1 |
1194 |
◊ |
[BCL]M:1304 |
x,y,z |
1_555 |
8 |
1 |
1367 |
33.9 |
-0.8 |
0.486 |
0 |
0 |
0 |
0.004 |
77 |
|
[BPH]L:1285 |
3 |
1 |
1348 |
f |
[LDA]L:1284 |
x,y,z |
1_555 |
2 |
1 |
484 |
32.1 |
-0.6 |
0.246 |
0 |
0 |
0 |
0.006 |
78 |
|
[U10]M:1315 |
6 |
1 |
1174 |
◊ |
[BCL]L:1283 |
x,y,z |
1_555 |
5 |
1 |
1194 |
31.4 |
0.4 |
0.765 |
0 |
0 |
0 |
0.000 |
79 |
|
[LDA]M:1307 |
2 |
1 |
495 |
◊ |
[LDA]M:1305 |
x,y,z |
1_555 |
5 |
1 |
530 |
31.0 |
0.3 |
0.178 |
0 |
0 |
0 |
0.000 |
80 |
|
[GOL]M:1317 |
3 |
1 |
220 |
◊ |
[LDA]L:1284 |
x,y,z |
1_555 |
4 |
1 |
484 |
29.6 |
1.2 |
0.489 |
0 |
0 |
0 |
0.000 |
81 |
|
[LDA]M:1312 |
4 |
1 |
500 |
◊ |
[BCL]M:1303 |
x,y,z |
1_555 |
3 |
1 |
1196 |
28.8 |
0.6 |
0.448 |
0 |
0 |
0 |
0.000 |
82 |
|
H |
3 |
1 |
14639 |
◊ |
[PO4]L:1287 |
-x+1,-x+y,-z+1/3 |
6_655 |
3 |
1 |
189 |
28.6 |
-1.5 |
0.674 |
1 |
0 |
0 |
0.000 |
83 |
|
[LDA]M:1308 |
4 |
1 |
513 |
f |
[BCL]L:1282 |
x,y,z |
1_555 |
3 |
1 |
1331 |
28.3 |
0.3 |
0.406 |
0 |
0 |
0 |
0.000 |
84 |
|
[LDA]M:1310 |
3 |
1 |
517 |
◊ |
[BCL]M:1304 |
x,y,z |
1_555 |
1 |
1 |
1367 |
27.6 |
0.7 |
0.413 |
0 |
0 |
0 |
0.000 |
85 |
|
[GOL]X:1007 |
4 |
1 |
217 |
◊ |
[GOL]M:1317 |
x,y,z |
1_555 |
5 |
1 |
220 |
27.1 |
-0.0 |
0.520 |
0 |
0 |
0 |
0.000 |
86 |
|
[LDA]M:1306 |
2 |
1 |
520 |
f |
L |
x,y,z |
1_555 |
3 |
3 |
17653 |
25.4 |
-0.8 |
0.204 |
0 |
0 |
0 |
0.015 |
87 |
|
[LDA]M:1305 |
2 |
1 |
530 |
◊ |
L |
x,y,z |
1_555 |
2 |
1 |
17653 |
22.0 |
-0.7 |
0.174 |
0 |
0 |
0 |
0.003 |
88 |
|
[LDA]M:1308 |
2 |
1 |
513 |
f |
[BCL]L:1283 |
x,y,z |
1_555 |
3 |
1 |
1194 |
21.1 |
0.2 |
0.342 |
0 |
0 |
0 |
0.000 |
89 |
|
[GOL]X:1007 |
3 |
1 |
217 |
◊ |
[LDA]L:1284 |
x,y,z |
1_555 |
2 |
1 |
484 |
20.4 |
-0.1 |
0.346 |
0 |
0 |
0 |
0.001 |
90 |
|
[U10]M:1315 |
2 |
1 |
1174 |
f |
[LDA]M:1305 |
x,y,z |
1_555 |
3 |
1 |
530 |
18.8 |
0.0 |
0.367 |
0 |
0 |
0 |
0.000 |
91 |
|
[UQ2]L:1286 |
1 |
1 |
594 |
f |
[LDA]M:1306 |
x,y,z |
1_555 |
2 |
1 |
520 |
13.3 |
0.2 |
0.412 |
0 |
0 |
0 |
0.000 |
92 |
|
[GOL]M:1317 |
2 |
1 |
220 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
14639 |
10.3 |
-0.3 |
0.485 |
0 |
0 |
0 |
0.006 |
93 |
|
[GOL]L:1290 |
1 |
1 |
218 |
f |
[HTO]L:1288 |
x,y,z |
1_555 |
1 |
1 |
323 |
6.8 |
0.2 |
0.707 |
0 |
0 |
0 |
0.000 |
94 |
|
[LDA]M:1312 |
2 |
1 |
500 |
f |
[LDA]M:1306 |
x,y,z |
1_555 |
1 |
1 |
520 |
6.8 |
0.1 |
0.327 |
0 |
0 |
0 |
0.000 |
95 |
|
[LDA]M:1306 |
1 |
1 |
520 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
14639 |
5.0 |
-0.0 |
0.311 |
0 |
0 |
0 |
0.000 |
96 |
|
[LDA]M:1307 |
3 |
1 |
495 |
◊ |
L |
x,y,z |
1_555 |
2 |
1 |
17653 |
4.5 |
-0.1 |
0.339 |
0 |
0 |
0 |
0.002 |
97 |
|
[GOL]X:1007 |
2 |
1 |
217 |
◊ |
[LDA]M:1305 |
x,y,z |
1_555 |
3 |
1 |
530 |
3.2 |
0.0 |
0.329 |
0 |
0 |
0 |
0.000 |
98 |
|
[U10]M:1315 |
1 |
1 |
1174 |
◊ |
H |
x,y,z |
1_555 |
2 |
2 |
14639 |
3.1 |
0.1 |
0.681 |
0 |
0 |
0 |
0.000 |
99 |
|
[LDA]M:1308 |
1 |
1 |
513 |
◊ |
[LDA]M:1305 |
x,y,z |
1_555 |
1 |
1 |
530 |
2.4 |
0.0 |
0.267 |
0 |
0 |
0 |
0.000 |
100 |
|
[U10]M:1315 |
1 |
1 |
1174 |
f |
[FE]M:1313 |
x,y,z |
1_555 |
1 |
1 |
137 |
0.9 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.001 |
|