Atomic coordinates [Å]
(optimized)
| 140 |
|
|
|
| /CeNpt CeNpt-geopt |
|
|
|
| Ce |
4.669260 |
5.414239 |
12.942537 |
| P |
4.594665 |
7.944201 |
10.268295 |
| P |
7.663611 |
5.900401 |
15.042572 |
| P |
1.563376 |
5.569188 |
14.940402 |
| N |
4.823122 |
7.105533 |
11.587986 |
| N |
6.254213 |
5.523632 |
14.434293 |
| N |
2.700453 |
5.331065 |
13.869262 |
| C |
2.731717 |
7.874807 |
9.730347 |
| C |
1.897375 |
8.769628 |
10.665273 |
| H |
2.103682 |
8.544332 |
11.718388 |
| H |
0.830360 |
8.565554 |
10.480535 |
| H |
2.057430 |
9.839956 |
10.492049 |
| C |
2.230758 |
6.435546 |
9.969748 |
| H |
2.742877 |
5.681937 |
9.364924 |
| H |
1.158405 |
6.395195 |
9.718308 |
| H |
2.331455 |
6.156974 |
11.027997 |
| C |
2.458618 |
8.291796 |
8.275671 |
| H |
2.807187 |
9.308824 |
8.056733 |
| H |
1.370430 |
8.273743 |
8.100629 |
| H |
2.912319 |
7.609744 |
7.547234 |
| C |
5.687086 |
7.236565 |
8.827001 |
| C |
5.073451 |
5.912090 |
8.332811 |
| H |
4.915639 |
5.209500 |
9.161087 |
| H |
5.784287 |
5.441947 |
7.634645 |
| H |
4.130278 |
6.046541 |
7.791323 |
| C |
5.884123 |
8.180029 |
7.629458 |
| H |
6.475350 |
7.656309 |
6.860516 |
| H |
6.438113 |
9.088197 |
7.896486 |
| H |
4.937348 |
8.479979 |
7.164186 |
| C |
7.057571 |
6.862820 |
9.425833 |
| H |
7.658314 |
7.730623 |
9.714139 |
| H |
7.625840 |
6.298784 |
8.669289 |
| H |
6.931386 |
6.224152 |
10.308816 |
| C |
5.086176 |
9.793771 |
10.590482 |
| C |
6.621703 |
9.890065 |
10.677445 |
| H |
7.027250 |
9.155024 |
11.383939 |
| H |
6.887113 |
10.893804 |
11.046114 |
| H |
7.116043 |
9.759506 |
9.707896 |
| C |
4.557656 |
10.164221 |
11.992025 |
| H |
3.470281 |
10.280859 |
12.027228 |
| H |
5.004862 |
11.125311 |
12.292353 |
| H |
4.845824 |
9.398890 |
12.724034 |
| C |
4.583222 |
10.808395 |
9.551981 |
| H |
4.959965 |
11.808818 |
9.821746 |
| H |
3.489095 |
10.875464 |
9.523200 |
| H |
4.939253 |
10.588511 |
8.537912 |
| C |
9.003086 |
5.979116 |
13.638433 |
| C |
8.782272 |
4.778369 |
12.695600 |
| H |
9.086120 |
3.822751 |
13.132534 |
| H |
9.381879 |
4.935035 |
11.785064 |
| H |
7.730050 |
4.689083 |
12.397471 |
| C |
8.732179 |
7.239488 |
12.796341 |
| H |
7.678362 |
7.290891 |
12.487573 |
| H |
9.346952 |
7.190900 |
11.883610 |
| H |
8.997579 |
8.166436 |
13.317629 |
| C |
10.464573 |
5.987362 |
14.114385 |
| H |
11.122088 |
6.089798 |
13.235400 |
| H |
10.745469 |
5.053963 |
14.617580 |
| H |
10.688624 |
6.822358 |
14.788920 |
| C |
7.561338 |
7.637434 |
15.909241 |
| C |
6.688317 |
8.548210 |
15.022250 |
| H |
7.172455 |
8.837236 |
14.085099 |
| H |
6.463042 |
9.470867 |
15.580577 |
| H |
5.740135 |
8.055689 |
14.771663 |
| C |
8.910770 |
8.319738 |
16.185661 |
| H |
9.577462 |
7.704785 |
16.803106 |
| H |
8.727979 |
9.257809 |
16.735315 |
| H |
9.443717 |
8.586068 |
15.265007 |
| C |
6.803163 |
7.483040 |
17.241889 |
| H |
5.857945 |
6.944404 |
17.105182 |
| H |
6.563825 |
8.488183 |
17.624484 |
| H |
7.392606 |
6.973748 |
18.012921 |
| C |
8.194363 |
4.574126 |
16.350675 |
| C |
9.331046 |
4.994190 |
17.295898 |
| H |
10.249627 |
5.263166 |
16.759827 |
| H |
9.573744 |
4.145446 |
17.956217 |
| H |
9.053845 |
5.835056 |
17.942940 |
| C |
6.936736 |
4.205572 |
17.163956 |
| H |
6.625532 |
4.991315 |
17.859177 |
| H |
7.154904 |
3.304036 |
17.758180 |
| H |
6.096939 |
3.988923 |
16.492277 |
| C |
8.612333 |
3.290993 |
15.607088 |
| H |
7.848115 |
2.979095 |
14.883971 |
| H |
8.724452 |
2.482493 |
16.346859 |
| H |
9.574077 |
3.392174 |
15.090633 |
| C |
1.762322 |
7.339794 |
15.718177 |
| C |
2.091365 |
8.324159 |
14.577982 |
| H |
2.886590 |
7.933219 |
13.928853 |
| H |
2.444930 |
9.269060 |
15.020577 |
| H |
1.225844 |
8.558417 |
13.950990 |
| C |
3.004376 |
7.316188 |
16.627344 |
| H |
2.844209 |
6.762890 |
17.560095 |
| H |
3.263321 |
8.351354 |
16.900605 |
| H |
3.867010 |
6.882433 |
16.102520 |
| C |
0.553577 |
7.863055 |
16.509043 |
| H |
-0.327619 |
8.010983 |
15.872354 |
| H |
0.808643 |
8.845619 |
16.939281 |
| H |
0.269838 |
7.206272 |
17.339936 |
| C |
1.683960 |
4.243991 |
16.354902 |
| C |
3.177971 |
4.027105 |
16.663187 |
| H |
3.737231 |
3.805547 |
15.745353 |
| H |
3.274371 |
3.164836 |
17.341793 |
| H |
3.655310 |
4.884511 |
17.145725 |
| C |
0.932639 |
4.600520 |
17.647744 |
| H |
1.356441 |
5.477215 |
18.152284 |
| H |
1.014715 |
3.753952 |
18.349014 |
| H |
-0.136106 |
4.783099 |
17.480274 |
| C |
1.159439 |
2.892240 |
15.831897 |
| H |
0.073167 |
2.878696 |
15.687548 |
| H |
1.397790 |
2.118219 |
16.578904 |
| H |
1.646654 |
2.606702 |
14.891285 |
| C |
-0.171980 |
5.430560 |
14.095666 |
| C |
-1.362764 |
5.268450 |
15.053607 |
| H |
-1.321442 |
4.333844 |
15.625442 |
| H |
-2.292685 |
5.243888 |
14.462096 |
| H |
-1.449167 |
6.100544 |
15.763653 |
| C |
-0.106824 |
4.238455 |
13.117917 |
| H |
0.790985 |
4.304265 |
12.489581 |
| H |
-0.996806 |
4.269548 |
12.469547 |
| H |
-0.098662 |
3.267048 |
13.621216 |
| C |
-0.398130 |
6.684076 |
13.229993 |
| H |
-0.588997 |
7.584872 |
13.825242 |
| H |
-1.286016 |
6.516274 |
12.599713 |
| H |
0.454663 |
6.869126 |
12.565294 |
| C |
4.960016 |
3.440820 |
11.419195 |
| H |
5.976452 |
3.537786 |
10.980820 |
| H |
4.249726 |
3.595103 |
10.579833 |
| C |
4.772754 |
2.022399 |
11.984061 |
| C |
5.695542 |
1.822984 |
13.202561 |
| H |
6.747542 |
1.979728 |
12.918558 |
| H |
5.603626 |
0.806944 |
13.618729 |
| H |
5.464960 |
2.535267 |
14.011942 |
| C |
3.308336 |
1.835699 |
12.422747 |
| H |
3.014073 |
2.603816 |
13.154701 |
| H |
3.144625 |
0.843689 |
12.873408 |
| H |
2.630553 |
1.932738 |
11.560534 |
| C |
5.114147 |
0.943335 |
10.933833 |
| H |
4.477160 |
1.058451 |
10.044068 |
| H |
4.969341 |
-0.077366 |
11.329075 |
| H |
6.161561 |
1.037787 |
10.609354 |