gromacs.geometry

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source GROMACS geometry
id gromacs.geometry
name GROMACS geometry
xml:base topTemplate.xml
Input
(linq)8- (4) with 8 cs countercations in TIP4P water
76416
    1LIN    Nb1    1   5.810   1.559   0.766 -0.4173 -0.1889 -0.2270
    1LIN    Nb2    2   6.001   1.401   1.000 -0.1596  0.0263  0.1401
    1LIN    Nb3    3   6.142   1.515   0.709  0.0276 -0.0019  0.1114
    1LIN     O4    4   5.652   1.515   0.673  0.0837 -0.4086  0.1651
    1LIN     O5    5   5.852   1.744   0.694 -0.0227  0.3679 -0.2743
    1LIN     O6    6   5.952   1.487   0.642 -0.3804  0.3800 -0.0091
    1LIN     O7    7   5.836   1.394   0.880  0.0079  0.0958 -0.0982
    1LIN     O8    8   5.737   1.652   0.931 -0.3629 -0.1323  0.4503
    1LIN     O9    9   5.895   1.521   1.124  0.0201  0.2309  0.0658
    1LIN    O10   10   6.110   1.357   0.832 -0.1260 -0.1949  0.1862
    1LIN    O11   11   6.243   1.436   0.572  0.0043 -0.4130  0.0718
    1LIN    O12   12   5.996   1.235   1.085 -0.1923  0.3103 -0.4478
    1LIN    O13   13   6.011   1.613   0.885  0.6876 -1.7207 -0.6949
    1LIN   Nb14   14   6.212   1.668   1.003  0.4424  0.2590  0.1420
    1LIN   Nb15   15   6.021   1.827   0.771  0.0513 -0.2025 -0.0121
    1LIN   Nb16   16   5.880   1.713   1.061  0.0255  0.1201 -0.1408
    1LIN    O17   17   6.370   1.710   1.097 -0.0617  0.3024  0.2917
    1LIN    O18   18   6.170   1.483   1.076  0.4044  0.4683 -0.2260
    1LIN    O19   19   6.069   1.741   1.128 -0.9370  0.1656 -0.0906
    1LIN    O20   20   6.186   1.833   0.888 -0.4769  0.0927 -0.5405
    1LIN    O21   21   6.285   1.575   0.840  0.2852 -0.1937  0.4972
    1LIN    O22   22   6.127   1.706   0.646 -0.7172  0.2968  0.1049
    1LIN    O23   23   5.913   1.871   0.937 -0.2232 -0.0839 -0.2263
    1LIN    O24   24   5.779   1.791   1.199 -0.3659 -0.2080 -0.4021
    1LIN    O25   25   6.026   1.991   0.684  0.0687 -0.0672 -0.0522
    2LIN    Nb1   26   5.260   1.830   6.447 -0.0557  0.2373 -0.3825
    2LIN    Nb2   27   5.539   1.765   6.629 -0.0777  0.0271 -0.3349
    2LIN    Nb3   28   5.297   1.526   6.597 -0.0219  0.1647 -0.0619
    2LIN     O4   29   5.128   1.963   6.446  0.2157  0.2823  0.3355
    2LIN     O5   30   5.199   1.712   6.291 -0.3053  0.5303  0.0676
    2LIN     O6   31   5.181   1.691   6.573  0.6073  0.4165  0.0433
    2LIN     O7   32   5.381   1.888   6.597  0.0880  0.1810 -0.2018
    2LIN     O8   33   5.396   1.907   6.317 -0.5756  0.3915 -0.1352
    2LIN     O9   34   5.628   1.856   6.470 -0.0894  0.1755 -0.3962
    2LIN    O10   35   5.410   1.639   6.723 -0.2246  0.2070  0.1855
    2LIN    O11   36   5.195   1.425   6.717  0.3458 -0.2283 -0.4530
    2LIN    O12   37   5.625   1.847   6.774 -0.3264  0.0189 -0.5579
    2LIN    O13   38   5.428   1.659   6.444  0.5024  0.0886  0.3093
    2LIN   Nb14   39   5.597   1.487   6.440 -0.2521 -0.1014  0.0850
    2LIN   Nb15   40   5.318   1.552   6.258  0.0011 -0.1108 -0.0993
    2LIN   Nb16   41   5.560   1.790   6.290  0.3229 -0.0541  0.2736
    2LIN    O17   42   5.729   1.353   6.440  0.0074 -0.1950  0.0665
    2LIN    O18   43   5.658   1.604   6.595  0.1789  0.0952 -0.2046
    2LIN    O19   44   5.676   1.625   6.316 -0.0861  0.3383  0.1013
    2LIN    O20   45   5.477   1.429   6.289 -0.6165  0.0135 -0.1116
    2LIN    O21   46   5.461   1.409   6.569 -0.2265 -0.0314  0.1346
    2LIN    O22   47   5.230   1.461   6.417 -0.0047  0.1077 -0.5277
    2LIN    O23   48   5.448   1.677   6.165 -0.2375 -0.1728  0.5415
    2LIN    O24   49   5.662   1.892   6.170  0.4462 -0.3747 -0.1704
    2LIN    O25   50   5.233   1.470   6.111  0.0618 -0.2295  0.4029
    3LIN    Nb1   51   6.750   8.326   5.568  0.4200  0.0374  0.0637
    3LIN    Nb2   52   6.876   8.011   5.584 -0.1342 -0.0551 -0.0933
    3LIN    Nb3   53   7.020   8.240   5.378  0.1175  0.0073 -0.0033
    3LIN     O4   54   6.582   8.400   5.534 -0.1284  0.0558  0.2268
    3LIN     O5   55   6.865   8.492   5.599  0.4111 -0.1060 -0.4950
    3LIN     O6   56   6.833   8.318   5.382 -0.3341  0.3604  0.5517
    3LIN     O7   57   6.714   8.127   5.553 -0.1245 -0.0852  0.3490
    3LIN     O8   58   6.748   8.303   5.770 -0.3185 -0.0872 -0.0036
    3LIN     O9   59   6.850   8.042   5.783 -0.1757 -0.6237 -0.0480
    3LIN    O10   60   6.934   8.057   5.396 -0.3812 -0.2300 -0.3298
    3LIN    O11   61   7.061   8.247   5.195 -0.3614 -0.3630 -0.5207
    3LIN    O12   62   6.809   7.837   5.561 -0.5106 -0.1567 -0.4734
    3LIN    O13   63   6.968   8.232   5.612  0.3980 -0.6783 -0.3094
    3LIN   Nb14   64   7.186   8.138   5.658 -0.4250  0.2241 -0.1676
    3LIN   Nb15   65   7.058   8.453   5.642  0.1333  0.0690 -0.5771
    3LIN   Nb16   66   6.916   8.224   5.847 -0.1387  0.1415 -0.1112
    3LIN    O17   67   7.353   8.062   5.693 -0.5562 -0.3470  0.3537
    3LIN    O18   68   7.072   7.972   5.626  0.4653  0.1177 -0.0523
    3LIN    O19   69   7.104   8.147   5.843 -0.2395 -0.0211  0.1046
    3LIN    O20   70   7.222   8.336   5.673  0.4193 -0.1168 -0.3051
    3LIN    O21   71   7.190   8.159   5.456  0.1946 -0.3028  0.1491
    3LIN    O22   72   7.087   8.421   5.442 -0.5835 -0.0348  0.0941
    3LIN    O23   73   7.001   8.406   5.829  0.1787  0.0588 -0.2018
    3LIN    O24   74   6.874   8.217   6.031 -0.2728  0.1975  0.8066
    3LIN    O25   75   7.129   8.626   5.663  0.0795 -0.0493  0.0525
    4LIN    Nb1   76   6.378   1.221   5.553  0.2196  0.0239 -0.0272
    4LIN    Nb2   77   6.504   0.956   5.723 -0.0464 -0.0845  0.0415
    4LIN    Nb3   78   6.229   0.915   5.526  0.0194  0.0640  0.2128
    4LIN     O4   79   6.320   1.393   5.598  0.1483 -0.2553 -0.2280
    4LIN     O5   80   6.349   1.219   5.352 -0.0851  0.1264 -0.0787
    4LIN     O6   81   6.208   1.114   5.569 -0.1017 -0.0225  0.4543
    4LIN     O7   82   6.436   1.146   5.732 -0.0598  0.3724  0.0652
    4LIN     O8   83   6.576   1.252   5.511  0.0719  0.2196 -0.4376
    4LIN     O9   84   6.679   1.032   5.656  0.1019 -0.2984  0.0839
    4LIN    O10   85   6.312   0.896   5.711  0.7002 -0.3967  0.3123
    4LIN    O11   86   6.056   0.850   5.553 -0.0569 -0.1638 -0.0827
    4LIN    O12   87   6.545   0.918   5.903  0.0803 -0.1563  0.0973
    4LIN    O13   88   6.452   1.000   5.493 -0.4241  0.0996 -0.1981
    4LIN   Nb14   89   6.527   0.779   5.432  0.0885  0.1144 -0.0878
    4LIN   Nb15   90   6.401   1.046   5.262 -0.0467  0.0648 -0.4253
    4LIN   Nb16   91   6.676   1.085   5.459  0.1055 -0.0733 -0.2142
    4LIN    O17   92   6.584   0.607   5.385  0.6414  0.0667 -0.1400
    4LIN    O18   93   6.556   0.781   5.634 -0.5752 -0.1859  0.3018
    4LIN    O19   94   6.697   0.887   5.416  0.1758 -0.2570 -0.2296
    4LIN    O20   95   6.471   0.854   5.252  0.0230  0.2680 -0.2407
    4LIN    O21   96   6.331   0.749   5.473  0.2104  0.3245  0.4100
    4LIN    O22   97   6.226   0.967   5.329  0.4807 -0.3350 -0.2637
    4LIN    O23   98   6.595   1.104   5.276  0.0670 -0.0337  0.1302
    4LIN    O24   99   6.850   1.149   5.433 -0.0403  0.1785  0.2385
    4LIN    O25  100   6.360   1.081   5.083 -0.3518  0.0005  0.3838
    5LIN    Nb1  101   6.545   1.221   6.217  0.2087  0.1941  0.0683
    5LIN    Nb2  102   6.526   1.411   6.503 -0.0695 -0.1723  0.0067
    5LIN    Nb3  103   6.588   1.559   6.202 -0.4801 -0.2600 -0.0345
    5LIN     O4  104   6.645   1.073   6.164  0.3211  0.3832 -0.5795
    5LIN     O5  105   6.432   1.259   6.052  0.1381 -0.2355 -0.1928
    5LIN     O6  106   6.663   1.376   6.160 -0.5096 -0.3242 -0.0568
    5LIN     O7  107   6.611   1.251   6.407  0.2488  0.1983 -0.4196
    5LIN     O8  108   6.380   1.136   6.298 -0.0833 -0.0750 -0.3630
    5LIN     O9  109   6.364   1.290   6.533  0.0101 -0.0858 -0.3787
    5LIN    O10  110   6.647   1.530   6.393  0.1150  0.0926  0.4802
    5LIN    O11  111   6.722   1.673   6.136  0.1472  0.3066 -0.3661
    5LIN    O12  112   6.609   1.408   6.668  0.0055  0.1294 -0.2185
    5LIN    O13  113   6.417   1.414   6.286  0.2796  0.3019  0.1002
    5LIN   Nb14  114   6.286   1.606   6.355  0.0443  0.3950  0.1540
    5LIN   Nb15  115   6.305   1.417   6.070 -0.1290  0.0838 -0.1548
    5LIN   Nb16  116   6.244   1.267   6.371  0.3969  0.4392 -0.3288
    5LIN    O17  117   6.186   1.753   6.409 -0.4569 -0.3400 -0.0641
    5LIN    O18  118   6.400   1.569   6.519  0.4508 -0.5102  0.2835
    5LIN    O19  119   6.169   1.452   6.413  0.3934 -0.5910  0.5730
    5LIN    O20  120   6.221   1.575   6.164  0.0641 -0.4725 -0.4570
    5LIN    O21  121   6.452   1.691   6.274 -0.3747 -0.4995 -0.3154
    5LIN    O22  122   6.468   1.538   6.039 -0.6274  0.0907 -0.1016
    5LIN    O23  123   6.184   1.298   6.180 -0.7045 -0.3482  0.2388
    5LIN    O24  124   6.110   1.155   6.437  0.0293 -0.0769 -0.1893
    5LIN    O25  125   6.223   1.418   5.903  0.2876  0.0700 -0.0308
    6LIN    Nb1  126   6.024   3.540   5.986 -0.1827 -0.4654 -0.6232
    6LIN    Nb2  127   5.969   3.208   5.936  0.0331 -0.2833  0.2285
    6LIN    Nb3  128   5.765   3.437   5.788  0.1039  0.0330 -0.0286
    6LIN     O4  129   6.039   3.650   6.137 -0.5422 -0.1394  0.2485
    6LIN     O5  130   6.047   3.672   5.833 -0.1022  0.0102 -0.5766
    6LIN     O6  131   5.824   3.548   5.948  0.0057 -0.4113 -0.1438
    6LIN     O7  132   5.992   3.359   6.071 -0.4658  0.3420 -0.2258
    6LIN     O8  133   6.216   3.484   5.953 -0.0334 -0.5255  0.1017
    6LIN     O9  134   6.170   3.209   5.915  0.0818 -0.5013 -0.0785
    6LIN    O10  135   5.780   3.274   5.910  0.1728  0.0925  0.7025
    6LIN    O11  136   5.580   3.469   5.787  0.1575  0.5049 -0.3332
    6LIN    O12  137   5.941   3.059   6.047  0.3600 -0.1013  0.0031
    6LIN    O13  138   6.002   3.397   5.793  0.7076 -0.0042 -0.0458
    6LIN   Nb14  139   5.982   3.255   5.600 -0.2135 -0.0056  0.3288
    6LIN   Nb15  140   6.036   3.588   5.648  0.1803  0.4974 -0.3566
    6LIN   Nb16  141   6.238   3.357   5.797 -0.1317 -0.2080  0.0315
    6LIN    O17  142   5.966   3.145   5.449 -0.2639 -0.0492  0.1303
    6LIN    O18  143   5.956   3.124   5.752  0.3618  0.3790 -0.2739
    6LIN    O19  144   6.181   3.247   5.637 -0.0499 -0.1372 -0.3025
    6LIN    O20  145   6.012   3.437   5.515  0.2975 -0.3812 -0.2701
    6LIN    O21  146   5.790   3.313   5.632 -0.0896 -0.1640 -0.1874
    6LIN    O22  147   5.834   3.588   5.670 -0.5374 -0.1608  0.1761
    6LIN    O23  148   6.225   3.521   5.676  0.1266  0.5164 -0.3799
    6LIN    O24  149   6.425   3.327   5.799  0.0929 -0.2051  0.3833
    6LIN    O25  150   6.064   3.736   5.537  0.0110  0.1953  0.4498
    7LIN    Nb1  151   5.392   8.981   8.811  0.2160  0.0371  0.4946
    7LIN    Nb2  152   5.460   9.197   9.066  0.1506 -0.1520 -0.1486
    7LIN    Nb3  153   5.160   9.033   9.054 -0.0336 -0.0299  0.2581
    7LIN     O4  154   5.393   8.992   8.624  0.2768 -0.1344  0.3170
    7LIN     O5  155   5.337   8.788   8.841 -0.0885 -0.5277 -0.0285
    7LIN     O6  156   5.202   9.033   8.856 -0.2866 -0.8342  0.1440
    7LIN     O7  157   5.449   9.168   8.866 -0.0700 -0.0299 -0.0777
    7LIN     O8  158   5.581   8.921   8.850 -0.5868  0.4342 -0.8116
    7LIN     O9  159   5.637   9.101   9.060  0.1580 -0.7041  0.1734
    7LIN    O10  160   5.257   9.210   9.065  0.1332 -0.2387 -0.0638
    7LIN    O11  161   4.980   9.086   9.058 -0.1005 -0.2543  0.1529
    7LIN    O12  162   5.509   9.376   9.081 -0.3187  0.1575 -0.0575
    7LIN    O13  163   5.392   8.965   9.052  0.2748  0.1677  0.5512
    7LIN   Nb14  164   5.391   8.949   9.292  0.2491 -0.0478 -0.2873
    7LIN   Nb15  165   5.323   8.735   9.036  0.0645  0.3476 -0.0818
    7LIN   Nb16  166   5.623   8.898   9.047  0.1628  0.1145 -0.2619
    7LIN    O17  167   5.392   8.938   9.478  0.3335 -0.2162 -0.1348
    7LIN    O18  168   5.447   9.143   9.261  0.7868 -0.2757  0.0569
    7LIN    O19  169   5.581   8.898   9.246 -0.2426  0.0293 -0.1646
    7LIN    O20  170   5.334   8.763   9.236 -0.1094 -0.1687  0.0199
    7LIN    O21  171   5.200   9.010   9.251  0.1673 -0.1235  0.1141
    7LIN    O22  172   5.145   8.832   9.042  0.5148 -0.0248 -0.1262
    7LIN    O23  173   5.525   8.720   9.037 -0.0343  0.0226  0.2150
    7LIN    O24  174   5.803   8.846   9.044 -0.3253 -0.2630 -0.1538
    7LIN    O25  175   5.273   8.555   9.022 -0.2652 -0.1921  0.0314
    8LIN    Nb1  176   8.282   8.798   1.404  0.0021  0.1354 -0.6430
    8LIN    Nb2  177   8.482   8.991   1.206 -0.4517 -0.2695  0.0220
    8LIN    Nb3  178   8.435   8.661   1.131  0.0796  0.1804  0.1715
    8LIN     O4  179   8.277   8.756   1.586  0.6006 -0.1353  0.1907
    8LIN     O5  180   8.125   8.692   1.330 -0.5502 -0.2886 -0.3831
    8LIN     O6  181   8.403   8.652   1.330  0.1047 -0.2908 -0.1881
    8LIN     O7  182   8.441   8.923   1.393  0.6428 -0.2866 -0.0264
    8LIN     O8  183   8.163   8.960   1.392 -0.3339  0.0384 -0.0096
    8LIN     O9  184   8.328   9.121   1.231 -0.0173 -0.1536  0.2622
    8LIN    O10  185   8.567   8.811   1.170  0.1547  0.3133  0.1476
    8LIN    O11  186   8.549   8.516   1.100  0.4554  0.3387  0.5275
    8LIN    O12  187   8.632   9.099   1.235  0.1353  0.2710  0.2884
    8LIN    O13  188   8.289   8.849   1.169  0.7890  0.1089  0.3575
    8LIN   Nb14  189   8.298   8.903   0.932  0.0499 -0.1784  0.4252
    8LIN   Nb15  190   8.097   8.710   1.130  0.5486  0.1448  0.0238
    8LIN   Nb16  191   8.144   9.040   1.207  0.0813 -0.1658  0.0761
    8LIN    O17  192   8.303   8.945   0.750  0.2972 -0.3445 -0.2229
    8LIN    O18  193   8.454   9.010   1.006  0.3100  0.6401 -0.1811
    8LIN    O19  194   8.177   9.048   1.005  0.6013  0.2187  0.0235
    8LIN    O20  195   8.139   8.777   0.943  0.6808  0.2484 -0.4909
    8LIN    O21  196   8.418   8.739   0.945  0.0975 -0.1240 -0.1372
    8LIN    O22  197   8.252   8.579   1.105 -0.2247 -0.3236  0.1897
    8LIN    O23  198   8.013   8.890   1.166 -0.0999 -0.3412 -0.2347
    8LIN    O24  199   8.031   9.185   1.235  0.0654  0.0428 -0.0522
    8LIN    O25  200   7.948   8.602   1.102  0.2512 -0.2312  0.3551
    9LIN    Nb1  201   2.891   6.891   2.488 -0.0221 -0.0137  0.1522
    9LIN    Nb2  202   2.658   6.657   2.570  0.0821 -0.0207 -0.1581
    9LIN    Nb3  203   2.580   6.988   2.585 -0.0867  0.1993  0.0606
    9LIN     O4  204   3.066   6.929   2.543 -0.0143  0.1136 -0.2651
    9LIN     O5  205   2.858   7.034   2.347 -0.0889 -0.2267 -0.2453
    9LIN     O6  206   2.780   7.003   2.615 -0.1641  0.4822 -0.4265
    9LIN     O7  207   2.846   6.729   2.600 -0.1502  0.1397 -0.2172
    9LIN     O8  208   2.923   6.763   2.332 -0.2277 -0.3032 -0.1894
    9LIN     O9  209   2.732   6.568   2.402 -0.1505  0.0785 -0.1437
    9LIN    O10  210   2.591   6.810   2.683 -0.1541  0.1129  0.1363
    9LIN    O11  211   2.512   7.101   2.720 -0.2460 -0.3867  0.6128
    9LIN    O12  212   2.649   6.513   2.690  0.1890  0.2904 -0.5468
    9LIN    O13  213   2.666   6.841   2.417 -0.4410  0.3065  0.6241
    9LIN   Nb14  214   2.441   6.791   2.344 -0.0074 -0.1578  0.0933
    9LIN   Nb15  215   2.675   7.026   2.261 -0.0973 -0.1064  0.1654
    9LIN   Nb16  216   2.754   6.695   2.246  0.1233 -0.0113 -0.0552
    9LIN    O17  217   2.267   6.753   2.288 -0.2192 -0.0989  0.2713
    9LIN    O18  218   2.475   6.648   2.483 -0.3368  0.2132 -0.1107
    9LIN    O19  219   2.553   6.680   2.216  0.6042  0.3515 -0.7637
    9LIN    O20  220   2.488   6.954   2.230 -0.2218  0.3674 -0.2409
    9LIN    O21  221   2.410   6.920   2.498  0.1851  0.2043 -0.1555
    9LIN    O22  222   2.601   7.114   2.429 -0.3492  0.1031  0.1268
    9LIN    O23  223   2.742   6.872   2.148 -0.3681  0.1387  0.3875
    9LIN    O24  224   2.820   6.581   2.112 -0.2502 -0.1068  0.0906
    9LIN    O25  225   2.683   7.169   2.140  0.2271 -0.1442  0.0521
   10LIN    Nb1  226   4.810   1.772   6.875 -0.0883 -0.2924 -0.3441
   10LIN    Nb2  227   4.721   1.980   7.130 -0.0114 -0.0972  0.1610
   10LIN    Nb3  228   4.523   1.713   7.050 -0.0641 -0.1979 -0.3613
   10LIN     O4  229   4.855   1.794   6.695 -0.1655  0.0243 -0.4433
   10LIN     O5  230   4.829   1.570   6.898  0.0002  0.1716 -0.4838
   10LIN     O6  231   4.611   1.742   6.867  0.4753  0.0878 -0.0464
   10LIN     O7  232   4.774   1.962   6.936 -0.1251 -0.2526 -0.2390
   10LIN     O8  233   4.992   1.786   6.966  0.0874  0.3752 -0.0747
   10LIN     O9  234   4.918   1.960   7.174  0.3279 -0.0574 -0.4848
   10LIN    O10  235   4.537   1.914   7.076  0.3561  0.2438  0.2863
   10LIN    O11  236   4.342   1.692   7.001 -0.2438  0.3069  0.2586
   10LIN    O12  237   4.693   2.163   7.148  0.0723 -0.0031  0.1024
   10LIN    O13  238   4.755   1.740   7.107 -0.5803 -0.9459  0.3685
   10LIN   Nb14  239   4.698   1.711   7.341  0.2914  0.0228  0.4613
   10LIN   Nb15  240   4.789   1.502   7.085 -0.1124  0.1379 -0.0714
   10LIN   Nb16  241   4.986   1.768   7.168  0.3481  0.1418  0.3491
   10LIN    O17  242   4.655   1.686   7.521 -0.2896  0.2738  0.3482
   10LIN    O18  243   4.680   1.911   7.317  0.0960 -0.4610 -0.2184
   10LIN    O19  244   4.898   1.738   7.349  0.2500 -0.2457 -0.0466
   10LIN    O20  245   4.736   1.520   7.281  0.0851  0.4945  0.4460
   10LIN    O21  246   4.517   1.696   7.249  0.1204  0.7805  0.3589
   10LIN    O22  247   4.591   1.522   7.041 -0.1275 -0.2444  0.1186
   10LIN    O23  248   4.973   1.568   7.140  0.5541  0.0354 -0.3086
   10LIN    O24  249   5.167   1.789   7.214  0.1666 -0.2001  0.3113
   10LIN    O25  250   4.816   1.319   7.067 -0.3755  0.1881  0.0857
   11LIN    Nb1  251   3.406   7.274   1.883 -0.3580  0.0275 -0.4085
   11LIN    Nb2  252   3.317   7.395   1.577  0.1644  0.2414 -0.2734
   11LIN    Nb3  253   3.272   7.064   1.651 -0.1380 -0.2062 -0.1216
   11LIN     O4  254   3.564   7.275   1.984 -0.2236 -0.3731 -0.5218
   11LIN     O5  255   3.278   7.175   2.004 -0.2706 -0.0441 -0.1344
   11LIN     O6  256   3.427   7.104   1.776 -0.5786  0.0170 -0.6796
   11LIN     O7  257   3.463   7.376   1.716  0.0049 -0.0125 -0.4272
   11LIN     O8  258   3.315   7.445   1.943 -0.2025  0.0191 -0.1390
   11LIN     O9  259   3.242   7.545   1.691  0.4205  0.2907  0.3599
   11LIN    O10  260   3.353   7.202   1.525 -0.0378  0.0086 -0.5225
   11LIN    O11  261   3.323   6.903   1.572  0.0627  0.1756 -0.2964
   11LIN    O12  262   3.403   7.487   1.438 -0.3205  0.3584  0.0990
   11LIN    O13  263   3.204   7.272   1.752  0.5994 -0.6366  0.0402
   11LIN   Nb14  264   3.002   7.271   1.622  0.0637 -0.1397 -0.0501
   11LIN   Nb15  265   3.092   7.151   1.928  0.0405 -0.3499  0.4030
   11LIN   Nb16  266   3.137   7.482   1.852 -0.0900  0.0217  0.0354
   11LIN    O17  267   2.844   7.271   1.520 -0.0983  0.3608 -0.4324
   11LIN    O18  268   3.130   7.371   1.500 -0.5247  0.0447 -0.0562
   11LIN    O19  269   2.983   7.444   1.727  0.6007  0.7262 -0.0898
   11LIN    O20  270   2.945   7.171   1.787 -0.6346  0.1379 -0.2185
   11LIN    O21  271   3.094   7.101   1.560 -0.1531 -0.1212 -0.3561
   11LIN    O22  272   3.167   7.001   1.812  0.3401  0.1973  0.5846
   11LIN    O23  273   3.056   7.345   1.979  0.0708 -0.0142 -0.0785
   11LIN    O24  274   3.085   7.643   1.933  0.3294 -0.1491  0.0973
   11LIN    O25  275   3.006   7.060   2.065  0.4316 -0.1971  0.0858
   12LIN    Nb1  276   0.406   4.857   4.294  0.3702 -0.2280  0.0863
   12LIN    Nb2  277   0.721   4.976   4.340 -0.2352 -0.3098 -0.4396
   12LIN    Nb3  278   0.647   4.652   4.413  0.0770  0.5293 -0.2513
   12LIN     O4  279   0.234   4.910   4.350  0.0269 -0.4763 -0.6665
   12LIN     O5  280   0.364   4.695   4.180  0.6162 -0.0981 -0.3049
   12LIN     O6  281   0.463   4.732   4.441  0.2832  0.2472  0.5126
   12LIN     O7  282   0.523   4.999   4.379  0.3166  0.2754 -0.0106
   12LIN     O8  283   0.425   4.960   4.120  0.0371  0.0297 -0.3918
   12LIN     O9  284   0.685   5.059   4.159  0.2591 -0.0090 -0.0099
   12LIN    O10  285   0.721   4.828   4.480 -0.0946  0.0116  0.0722
   12LIN    O11  286   0.664   4.543   4.567 -0.1561  0.0528  0.2984
   12LIN    O12  287   0.799   5.117   4.435  0.3194  0.1882  0.2167
   12LIN    O13  288   0.625   4.791   4.220  0.4230  0.0914  0.2622
   12LIN   Nb14  289   0.843   4.723   4.146 -0.1755  0.1219  0.0984
   12LIN   Nb15  290   0.527   4.608   4.099  0.2179  0.6191  0.2048
   12LIN   Nb16  291   0.601   4.930   4.027  0.2616 -0.4064  0.3008
   12LIN    O17  292   1.014   4.671   4.088 -0.2707 -0.4351  0.3046
   12LIN    O18  293   0.885   4.887   4.258  0.3001  0.2418  0.1156
   12LIN    O19  294   0.786   4.850   3.998  0.2798 -0.3802 -0.3851
   12LIN    O20  295   0.725   4.583   4.060  0.7996 -0.4482  0.7252
   12LIN    O21  296   0.824   4.622   4.321  0.2509 -0.5731  0.5794
   12LIN    O22  297   0.563   4.523   4.280  0.7607 -0.2053  0.2767
   12LIN    O23  298   0.528   4.754   3.959  0.1789 -0.5176 -0.2617
   12LIN    O24  299   0.584   5.040   3.873  0.3404  0.3297 -0.2712
   12LIN    O25  300   0.449   4.465   4.004 -0.4412 -0.0805 -0.2175
   13LIN    Nb1  301   7.355   3.144   9.129 -0.0515 -0.0585 -0.3513
   13LIN    Nb2  302   7.388   3.245   8.804  0.0666  0.1838 -0.0232
   13LIN    Nb3  303   7.645   3.083   8.958  0.0046 -0.1151  0.0863
   13LIN     O4  304   7.310   3.227   9.290  0.0290  0.1145 -0.1864
   13LIN     O5  305   7.384   2.952   9.186  0.0903 -0.4391 -0.2281
   13LIN     O6  306   7.557   3.164   9.122  0.1572 -0.9012  0.2699
   13LIN     O7  307   7.343   3.298   8.995 -0.2112 -0.0193  0.0379
   13LIN     O8  308   7.173   3.083   9.058  0.1335 -0.4551 -0.7068
   13LIN     O9  309   7.199   3.170   8.793  0.4056  0.3296  0.3183
   13LIN    O10  310   7.582   3.249   8.859 -0.0371 -0.0272 -0.2759
   13LIN    O11  311   7.826   3.121   8.988 -0.3513  0.6546  0.0471
   13LIN    O12  312   7.370   3.409   8.714  0.2619 -0.0454 -0.7446
   13LIN    O13  313   7.410   3.036   8.920  0.7550  1.2181  0.4336
   13LIN   Nb14  314   7.467   2.928   8.710 -0.0015 -0.1233  0.0306
   13LIN   Nb15  315   7.436   2.826   9.035  0.1668 -0.1072  0.2404
   13LIN   Nb16  316   7.177   2.988   8.881 -0.2538 -0.1256 -0.1543
   13LIN    O17  317   7.511   2.844   8.550  0.1129 -0.0503  0.0940
   13LIN    O18  318   7.437   3.119   8.653 -0.7293 -0.1046 -0.1637
   13LIN    O19  319   7.266   2.907   8.717  0.3146 -0.2453 -0.1315
   13LIN    O20  320   7.479   2.774   8.843 -0.2569  0.6961 -0.3575
   13LIN    O21  321   7.648   2.987   8.779 -0.0181 -0.4447 -0.2114
   13LIN    O22  322   7.623   2.903   9.045 -0.5989  0.0836 -0.1650
   13LIN    O23  323   7.240   2.823   8.981  0.0793  0.2503  0.0713
   13LIN    O24  324   6.996   2.949   8.851 -0.4883 -0.2968 -0.2966
   13LIN    O25  325   7.453   2.664   9.127 -0.3083 -0.0452  0.1713
   14LIN    Nb1  326   3.289   8.154   2.339 -0.2450  0.0507  0.1135
   14LIN    Nb2  327   3.369   7.871   2.167 -0.1957 -0.4587 -0.3182
   14LIN    Nb3  328   3.226   8.133   2.005  0.2793 -0.0006  0.3156
   14LIN     O4  329   3.187   8.192   2.491  0.1731  0.3194 -0.5547
   14LIN     O5  330   3.355   8.339   2.284  0.3083  0.2091  0.0920
   14LIN     O6  331   3.151   8.169   2.190 -0.1815 -0.2403 -0.3674
   14LIN     O7  332   3.270   7.952   2.325 -0.1051  0.2506 -0.0708
   14LIN     O8  333   3.473   8.123   2.418 -0.1356  0.1564 -0.4033
   14LIN     O9  334   3.539   7.889   2.278 -0.1198 -0.2305 -0.7941
   14LIN    O10  335   3.217   7.937   2.050  0.0482  0.1952 -0.4407
   14LIN    O11  336   3.073   8.155   1.897  0.2775 -0.5550 -0.1975
   14LIN    O12  337   3.328   7.689   2.183  0.2232  0.3580  0.1231
   14LIN    O13  338   3.421   8.106   2.144  0.1981 -0.1754 -0.0729
   14LIN   Nb14  339   3.552   8.057   1.948  0.0719  0.2019  0.2251
   14LIN   Nb15  340   3.471   8.340   2.120  0.1304  0.8115 -0.0654
   14LIN   Nb16  341   3.615   8.077   2.282 -0.2606  0.1695 -0.2879
   14LIN    O17  342   3.655   8.020   1.796 -0.0045  0.7444 -0.0477
   14LIN    O18  343   3.487   7.873   2.002 -0.4919  0.6149 -0.0539
   14LIN    O19  344   3.689   8.042   2.096  0.2322 -0.2543  0.2241
   14LIN    O20  345   3.569   8.259   1.962 -0.1200  0.1767  0.0478
   14LIN    O21  346   3.369   8.087   1.868 -0.3143 -0.6122 -0.2053
   14LIN    O22  347   3.302   8.321   2.008  0.2259 -0.0363 -0.9310
   14LIN    O23  348   3.624   8.274   2.236  0.2470  0.1264 -0.4846
   14LIN    O24  349   3.767   8.054   2.390 -0.2076  0.0012  0.3719
   14LIN    O25  350   3.512   8.522   2.102  0.4975  0.1911 -0.4630
   15LIN    Nb1  351   3.302   0.159   7.639 -0.2567 -0.0039 -0.2265
   15LIN    Nb2  352   3.479  -0.100   7.774 -0.0036  0.1287  0.0719
   15LIN    Nb3  353   3.644   0.159   7.625  0.0610  0.0055 -0.5074
   15LIN     O4  354   3.164   0.175   7.515 -0.1929 -0.0504  0.0990
   15LIN     O5  355   3.336   0.352   7.694 -0.1958  0.0067 -0.1016
   15LIN     O6  356   3.468   0.173   7.524  0.0677  0.4368  0.2958
   15LIN     O7  357   3.332  -0.041   7.646  0.1162  0.0356  0.2426
   15LIN     O8  358   3.200   0.141   7.814  0.1425 -0.3647  0.5087
   15LIN     O9  359   3.345  -0.076   7.924  0.0724 -0.0856 -0.3348
   15LIN    O10  360   3.612  -0.041   7.632 -0.2378 -0.1033  0.1232
   15LIN    O11  361   3.770   0.176   7.488  0.0088 -0.1655 -0.0183
   15LIN    O12  362   3.481  -0.287   7.750  0.0201 -0.2232 -0.6744
   15LIN    O13  363   3.480   0.138   7.803 -0.1119  1.0401 -0.7270
   15LIN   Nb14  364   3.658   0.118   7.965 -0.0047  0.0760  0.2737
   15LIN   Nb15  365   3.482   0.378   7.831  0.0454 -0.1872 -0.0891
   15LIN   Nb16  366   3.317   0.118   7.979 -0.2417 -0.0509  0.3626
   15LIN    O17  367   3.796   0.102   8.089  0.2929 -0.3148 -0.0852
   15LIN    O18  368   3.626  -0.075   7.911  0.5008  0.0726 -0.2483
   15LIN    O19  369   3.492   0.105   8.080  0.3718  0.0006 -0.6164
   15LIN    O20  370   3.629   0.319   7.958  0.6529 -0.8261  0.1062
   15LIN    O21  371   3.760   0.137   7.789 -0.1041 -0.3168  0.1156
   15LIN    O22  372   3.617   0.352   7.681 -0.0444 -0.2786 -0.1576
   15LIN    O23  373   3.349   0.318   7.972 -0.4419 -0.5167  0.1399
   15LIN    O24  374   3.190   0.103   8.114  0.3737  0.4523 -0.2780
   15LIN    O25  375   3.481   0.563   7.855 -0.1468  0.1357 -0.5003
   16LIN    Nb1  376   3.396   0.004   8.713 -0.0350  0.1341 -0.0040
   16LIN    Nb2  377   3.432  -0.174   8.424  0.3118 -0.2600  0.1679
   16LIN    Nb3  378   3.696  -0.002   8.554  0.0464 -0.0100  0.0316
   16LIN     O4  379   3.279   0.138   8.772 -0.5488 -0.5844 -0.1073
   16LIN     O5  380   3.515  -0.025   8.875  0.6137 -0.0106 -0.4899
   16LIN     O6  381   3.546   0.112   8.631  0.1285  0.0542  0.3675
   16LIN     O7  382   3.328  -0.032   8.525  0.1674 -0.2400 -0.4289
   16LIN     O8  383   3.299  -0.167   8.771  0.0418 -0.8386  0.0243
   16LIN     O9  384   3.326  -0.311   8.531  0.3518 -0.3545  0.4619
   16LIN    O10  385   3.574  -0.031   8.394  0.2575 -0.1312 -0.1127
   16LIN    O11  386   3.814   0.129   8.488  0.4396  0.0944  0.0854
   16LIN    O12  387   3.348  -0.175   8.257  0.2252  0.0790 -0.3525
   16LIN    O13  388   3.545  -0.168   8.636 -0.0284 -0.3347 -0.9498
   16LIN   Nb14  389   3.695  -0.341   8.559 -0.0036 -0.0112  0.3126
   16LIN   Nb15  390   3.659  -0.164   8.849  0.1232  0.0756  0.0980
   16LIN   Nb16  391   3.396  -0.337   8.719 -0.2144 -0.1114 -0.3361
   16LIN    O17  392   3.812  -0.476   8.501  0.3224  0.2539 -0.8260
   16LIN    O18  393   3.576  -0.314   8.398  0.4334 -0.4553  0.2197
   16LIN    O19  394   3.544  -0.449   8.642 -0.3953 -0.0560 -0.4263
   16LIN    O20  395   3.764  -0.307   8.747  0.0286 -0.0176 -0.0911
   16LIN    O21  396   3.793  -0.172   8.504  0.6435 -0.0798  0.0600
   16LIN    O22  397   3.764  -0.027   8.744 -0.1101 -0.1476  0.8846
   16LIN    O23  398   3.517  -0.306   8.879 -0.3891  0.2946  0.2700
   16LIN    O24  399   3.277  -0.469   8.784 -0.1380  0.2966  0.0280
   16LIN    O25  400   3.745  -0.163   9.016  0.3388  0.2301 -0.5145
   17LIN    Nb1  401   7.126   7.474   5.488 -0.1703  0.5631 -0.0439
   17LIN    Nb2  402   7.009   7.168   5.581 -0.4514  0.0717  0.3383
   17LIN    Nb3  403   7.166   7.206   5.281 -0.2621 -0.1200 -0.4209
   17LIN     O4  404   7.050   7.645   5.472  0.1796  0.3863  0.0168
   17LIN     O5  405   7.319   7.507   5.435  0.4968 -0.4463  0.3467
   17LIN     O6  406   7.096   7.397   5.305 -0.3835  0.2653 -0.0010
   17LIN     O7  407   6.968   7.365   5.552  0.0050  0.2319 -0.3449
   17LIN     O8  408   7.189   7.476   5.681 -1.0270 -0.4676  0.5584
   17LIN     O9  409   7.091   7.222   5.758 -0.1901 -0.7498 -0.0846
   17LIN    O10  410   7.000   7.146   5.380  0.3945 -0.2036 -0.5299
   17LIN    O11  411   7.122   7.170   5.103 -0.4357 -0.0622  0.5615
   17LIN    O12  412   6.844   7.099   5.634  0.0691 -0.4468  0.3484
   17LIN    O13  413   7.224   7.255   5.512 -0.1283  0.6296  0.4848
   17LIN   Nb14  414   7.319   7.035   5.532  0.0340 -0.8202  0.0490
   17LIN   Nb15  415   7.435   7.341   5.442  0.2719  0.1714 -0.1368
   17LIN   Nb16  416   7.279   7.302   5.741 -0.0723  0.3550  0.6518
   17LIN    O17  417   7.394   6.864   5.549  0.2464  0.4839 -0.0619
   17LIN    O18  418   7.126   7.002   5.587  0.9970 -0.1735  0.1629
   17LIN    O19  419   7.348   7.112   5.718  0.0590 -0.6416 -0.1315
   17LIN    O20  420   7.477   7.144   5.470 -0.0488 -0.1097  0.0438
   17LIN    O21  421   7.254   7.036   5.339 -0.1488  0.3910 -0.3678
   17LIN    O22  422   7.352   7.286   5.264 -0.0631  0.0801  0.0686
   17LIN    O23  423   7.445   7.364   5.643  0.3063 -0.5079 -0.1999
   17LIN    O24  424   7.322   7.340   5.919  0.2702 -0.3976 -0.1347
   17LIN    O25  425   7.602   7.411   5.388  0.2649  0.3952  0.6043
   18LIN    Nb1  426   8.280   1.035   6.301  0.2935 -0.0751  0.1194
   18LIN    Nb2  427   8.124   1.232   6.071 -0.4082  0.0134 -0.3042
   18LIN    Nb3  428   8.386   1.032   5.977 -0.3928  0.0443 -0.0626
   18LIN     O4  429   8.361   1.066   6.467 -0.0647 -0.7752 -0.2106
   18LIN     O5  430   8.303   0.835   6.279 -0.0471 -0.0994  0.2365
   18LIN     O6  431   8.435   1.058   6.173  0.0155  0.0574 -0.2587
   18LIN     O7  432   8.219   1.221   6.250  0.0687  0.1727 -0.2709
   18LIN     O8  433   8.088   0.995   6.355  0.1300 -0.2533  0.1631
   18LIN     O9  434   7.959   1.159   6.165 -0.1798 -0.2465  0.1226
   18LIN    O10  435   8.307   1.219   5.984  0.3352 -0.1305  0.1899
   18LIN    O11  436   8.550   1.061   5.892  0.0435  0.0783  0.5339
   18LIN    O12  437   8.087   1.414   6.055 -0.4038 -0.0960 -0.0181
   18LIN    O13  438   8.175   0.995   6.088  0.1005  0.1404  0.3277
   18LIN   Nb14  439   8.070   0.956   5.875  0.2825 -0.1104  0.1497
   18LIN   Nb15  440   8.226   0.761   6.107  0.2420  0.0120  0.0620
   18LIN   Nb16  441   7.963   0.960   6.199  0.3214  0.3744 -0.1981
   18LIN    O17  442   7.986   0.929   5.710  0.2390 -0.2862  0.4092
   18LIN    O18  443   8.047   1.158   5.898 -0.6541  0.0927  0.0306
   18LIN    O19  444   7.915   0.932   6.005  0.5038 -0.2316 -0.0724
   18LIN    O20  445   8.131   0.770   5.927  0.0928  0.0441 -0.1408
   18LIN    O21  446   8.261   0.996   5.821 -0.1647 -0.4082 -0.6461
   18LIN    O22  447   8.390   0.832   6.011 -0.1107  0.1478  0.6837
   18LIN    O23  448   8.042   0.773   6.193  0.5839 -0.3125 -0.0597
   18LIN    O24  449   7.800   0.930   6.285  0.0018 -0.2046 -0.8915
   18LIN    O25  450   8.263   0.578   6.123  0.4088 -0.7076  0.1916
   19LIN    Nb1  451   0.075   4.438   5.357 -0.1025  0.1561  0.1232
   19LIN    Nb2  452   0.217   4.128   5.382  0.2466 -0.0721  0.1859
   19LIN    Nb3  453  -0.043   4.181   5.166  0.0905 -0.2420 -0.1297
   19LIN     O4  454   0.000   4.558   5.480 -0.3705 -0.8696 -0.1190
   19LIN     O5  455   0.057   4.537   5.182 -0.2102 -0.6841 -0.0174
   19LIN     O6  456  -0.085   4.327   5.302  0.2332 -0.3290 -0.0371
   19LIN     O7  457   0.130   4.284   5.479 -0.3543 -0.3408  0.0336
   19LIN     O8  458   0.270   4.494   5.357  0.2304 -0.1618  0.3182
   19LIN     O9  459   0.388   4.239   5.379  0.4364 -0.0514 -0.3127
   19LIN    O10  460   0.031   4.074   5.323  0.0803 -0.0674  0.0946
   19LIN    O11  461  -0.210   4.102   5.141 -0.0385 -0.2146 -0.0548
   19LIN    O12  462   0.250   4.007   5.521  0.1589 -0.1109 -0.2641
   19LIN    O13  463   0.174   4.282   5.201  0.7404 -0.7544 -0.4694
   19LIN   Nb14  464   0.270   4.126   5.045  0.0966 -0.4507 -0.3631
   19LIN   Nb15  465   0.130   4.437   5.022 -0.1564  0.0274 -0.2046
   19LIN   Nb16  466   0.390   4.385   5.236  0.1853  0.1296  0.3156
   19LIN    O17  467   0.348   4.007   4.925 -0.3271 -0.3263  0.2909
   19LIN    O18  468   0.289   4.028   5.221  0.1495 -0.1165  0.4484
   19LIN    O19  469   0.431   4.239   5.101 -0.4074  0.5370 -0.4041
   19LIN    O20  470   0.217   4.281   4.925  0.0881  0.1744  0.1923
   19LIN    O21  471   0.075   4.071   5.046 -0.3085  0.1243  0.7052
   19LIN    O22  472  -0.041   4.326   5.025  0.3284 -0.1393  0.4484
   19LIN    O23  473   0.316   4.492   5.081  0.0258  0.1625  0.1041
   19LIN    O24  474   0.557   4.463   5.264 -0.0207 -0.3810  0.5682
   19LIN    O25  475   0.097   4.557   4.881  0.1468 -0.2594 -0.3760
   20LIN    Nb1  476   6.188   8.600   6.228  0.0389 -0.2679  0.0819
   20LIN    Nb2  477   6.447   8.632   6.445  0.1835  0.2316 -0.4633
   20LIN    Nb3  478   6.507   8.536   6.125  0.3852 -0.0979  0.1675
   20LIN     O4  479   6.027   8.505   6.228  0.1610  0.2009  0.3208
   20LIN     O5  480   6.182   8.696   6.048  0.3501  0.7965 -0.3253
   20LIN     O6  481   6.316   8.468   6.141  0.1755  0.2808 -0.3603
   20LIN     O7  482   6.268   8.548   6.407 -0.2076 -0.1984 -0.2410
   20LIN     O8  483   6.134   8.776   6.313 -0.2562 -0.1920 -0.0411
   20LIN     O9  484   6.347   8.804   6.494 -0.0620  0.5761  0.1634
   20LIN    O10  485   6.528   8.494   6.321 -0.1192 -0.3493 -0.2317
   20LIN    O11  486   6.593   8.391   6.043  0.1011 -0.3133  0.2948
   20LIN    O12  487   6.491   8.561   6.613  0.1004 -0.0989  0.0800
   20LIN    O13  488   6.395   8.722   6.229 -0.8536 -0.6071 -0.0665
   20LIN   Nb14  489   6.602   8.846   6.229  0.1390  0.1212  0.2056
   20LIN   Nb15  490   6.342   8.812   6.011  0.2437 -0.1514 -0.1079
   20LIN   Nb16  491   6.285   8.909   6.333 -0.0062  0.2788  0.1350
   20LIN    O17  492   6.764   8.941   6.231 -0.1477  0.8143  0.1193
   20LIN    O18  493   6.610   8.749   6.408 -0.1571 -0.0147  0.0137
   20LIN    O19  494   6.475   8.977   6.314 -0.1577 -0.0007 -0.0251
   20LIN    O20  495   6.524   8.898   6.050 -0.2802  0.4414  0.2601
   20LIN    O21  496   6.657   8.670   6.143  0.1847  0.4078  0.3609
   20LIN    O22  497   6.444   8.643   5.963 -0.0663 -0.0996  0.0656
   20LIN    O23  498   6.263   8.951   6.135 -0.0380 -0.1555  0.3864
   20LIN    O24  499   6.198   9.055   6.414 -0.2690 -0.1947 -0.1030
   20LIN    O25  500   6.301   8.884   5.843  0.4604  0.2455  0.2108
   21LIN    Nb1  501   9.125   5.200   5.039  0.2285 -0.0588  0.1610
   21LIN    Nb2  502   9.308   5.183   4.752 -0.3719 -0.0620  0.0251
   21LIN    Nb3  503   9.290   4.912   4.960 -0.3970  0.1574 -0.1528
   21LIN     O4  504   9.123   5.313   5.189 -0.7726 -0.0936  0.7229
   21LIN     O5  505   8.977   5.068   5.085  0.6244  0.7807  0.2715
   21LIN     O6  506   9.259   5.059   5.096 -0.5211 -0.0627  0.2585
   21LIN     O7  507   9.272   5.281   4.927  0.2108 -0.0228 -0.5091
   21LIN     O8  508   8.992   5.290   4.915 -0.2023 -0.0041 -0.0957
   21LIN     O9  509   9.143   5.277   4.679 -0.2570  0.2342  0.2722
   21LIN    O10  510   9.407   5.044   4.862 -0.0082  0.3714  0.0046
   21LIN    O11  511   9.414   4.802   5.044 -0.1667 -0.1527  0.1773
   21LIN    O12  512   9.448   5.280   4.677 -0.2898  0.3386 -0.4026
   21LIN    O13  513   9.127   5.056   4.849 -0.3988 -0.2061 -0.0085
   21LIN   Nb14  514   9.130   4.908   4.657 -0.0787  0.1105  0.0395
   21LIN   Nb15  515   8.947   4.925   4.945 -0.0385  0.0454  0.1708
   21LIN   Nb16  516   8.967   5.196   4.737  0.0589 -0.0030  0.1806
   21LIN    O17  517   9.133   4.794   4.509  0.2477 -0.0319  0.1608
   21LIN    O18  518   9.277   5.039   4.612  0.0336  0.1250  0.0920
   21LIN    O19  519   8.998   5.049   4.600  0.1188 -0.0616 -0.7406
   21LIN    O20  520   8.984   4.826   4.771 -0.1139  0.2597  0.0461
   21LIN    O21  521   9.263   4.818   4.780  0.3389  0.3493  0.1802
   21LIN    O22  522   9.113   4.831   5.019 -0.0571  0.1306  0.2179
   21LIN    O23  523   8.848   5.062   4.836  0.0442 -0.1135  0.4760
   21LIN    O24  524   8.841   5.306   4.653 -0.2278 -0.4767  0.5032
   21LIN    O25  525   8.808   4.825   5.020  0.5147 -0.3872 -0.1237
   22LIN    Nb1  526   7.707   1.919   6.293 -0.2415  0.0109 -0.1433
   22LIN    Nb2  527   7.801   2.086   6.010 -0.0500 -0.2810  0.0519
   22LIN    Nb3  528   8.018   1.870   6.160  0.1455 -0.0804  0.2753
   22LIN     O4  529   7.641   1.969   6.461 -0.6520  0.1042 -0.0363
   22LIN     O5  530   7.715   1.717   6.309 -0.0522 -0.6125 -0.4166
   22LIN     O6  531   7.909   1.920   6.323 -0.1077  0.1512  0.0059
   22LIN     O7  532   7.729   2.098   6.200 -0.2847 -0.3578  0.0766
   22LIN     O8  533   7.538   1.894   6.186 -0.2262  0.0282 -0.2610
   22LIN     O9  534   7.614   2.032   5.954 -0.1290 -0.2328  0.3101
   22LIN    O10  535   7.984   2.058   6.092  0.3040 -0.0900  1.0480
   22LIN    O11  536   8.193   1.881   6.226  0.3359  0.6329 -0.0250
   22LIN    O12  537   7.810   2.266   5.958 -0.1338 -0.2270 -0.3708
   22LIN    O13  538   7.791   1.854   6.077  0.2706  0.4639 -0.1398
   22LIN   Nb14  539   7.877   1.789   5.860 -0.1782  0.0846 -0.1396
   22LIN   Nb15  540   7.784   1.622   6.144  0.2667  0.2850 -0.0131
   22LIN   Nb16  541   7.567   1.840   5.993  0.0802  0.2469  0.1472
   22LIN    O17  542   7.941   1.738   5.692  0.2286 -0.1163 -0.3124
   22LIN    O18  543   7.868   1.991   5.844 -0.1332 -0.9196 -0.7415
   22LIN    O19  544   7.677   1.787   5.830 -0.1202 -0.5811 -0.1056
   22LIN    O20  545   7.855   1.610   5.954 -0.0477 -0.1964  0.0910
   22LIN    O21  546   8.048   1.815   5.968  0.2677 -0.1169 -0.0645
   22LIN    O22  547   7.972   1.676   6.199  0.0412 -0.1176 -0.4614
   22LIN    O23  548   7.601   1.650   6.061  0.2227 -0.5594  0.1082
   22LIN    O24  549   7.391   1.827   5.928  0.2475  0.2185 -0.2061
   22LIN    O25  550   7.775   1.443   6.195 -0.1289 -0.1130 -0.3619
   23LIN    Nb1  551   2.222   7.511   2.796 -0.1652  0.2452 -0.2749
   23LIN    Nb2  552   2.167   7.559   2.462 -0.2574 -0.0681  0.0923
   23LIN    Nb3  553   1.912   7.607   2.685 -0.3284  0.0072 -0.0123
   23LIN     O4  554   2.286   7.370   2.900 -0.0238  0.3258 -0.1410
   23LIN     O5  555   2.183   7.654   2.935 -0.2753 -0.0018  0.1224
   23LIN     O6  556   2.022   7.474   2.793  0.0919  0.1638 -0.0440
   23LIN     O7  557   2.233   7.434   2.608  0.0389  0.1400 -0.2784
   23LIN     O8  558   2.391   7.614   2.752 -0.5763  0.3084  0.5599
   23LIN     O9  559   2.347   7.653   2.477 -0.5652 -0.4611 -0.1900
   23LIN    O10  560   1.979   7.512   2.519  0.6171 -0.0097  0.0295
   23LIN    O11  561   1.739   7.543   2.703 -0.0019 -0.2767  0.5738
   23LIN    O12  562   2.188   7.456   2.308 -0.0261  0.3179  0.2285
   23LIN    O13  563   2.139   7.692   2.662  0.4914  0.8178 -0.1513
   23LIN   Nb14  564   2.054   7.875   2.526  0.1817 -0.0576  0.3422
   23LIN   Nb15  565   2.109   7.826   2.860 -0.0933  0.2442  0.3909
   23LIN   Nb16  566   2.364   7.779   2.636  0.5049 -0.0673 -0.5115
   23LIN    O17  567   1.990   8.016   2.422  0.1958  0.0331  0.4608
   23LIN    O18  568   2.093   7.733   2.387 -0.3947  0.0621 -0.0844
   23LIN    O19  569   2.253   7.913   2.531 -0.0062 -0.0786 -0.1114
   23LIN    O20  570   2.044   7.952   2.713  0.0919  0.0401 -0.0958
   23LIN    O21  571   1.885   7.772   2.570  0.0291 -0.3502  1.0638
   23LIN    O22  572   1.929   7.733   2.844  0.0753 -0.4781 -0.5292
   23LIN    O23  573   2.298   7.874   2.803  0.0037 -0.2107 -0.0428
   23LIN    O24  574   2.536   7.844   2.618 -0.3795  0.0155  0.1418
   23LIN    O25  575   2.088   7.930   3.015 -0.4626  0.6943  0.4746
   24LIN    Nb1  576   7.531   0.791   5.232 -0.0936  0.0373  0.3410
   24LIN    Nb2  577   7.198   0.871   5.244  0.3899  0.1920 -0.0106
   24LIN    Nb3  578   7.364   0.787   5.529  0.0284 -0.1031  0.3740
   24LIN     O4  579   7.634   0.670   5.135  0.2155  0.1790 -0.1249
   24LIN     O5  580   7.669   0.888   5.343  0.2585  0.1333  0.5367
   24LIN     O6  581   7.481   0.686   5.397 -0.0341 -0.1469  0.1319
   24LIN     O7  582   7.344   0.755   5.161  0.7893 -0.2161 -0.4926
   24LIN     O8  583   7.533   0.955   5.110  0.2854 -0.0954 -0.3063
   24LIN     O9  584   7.260   1.018   5.118  0.0435  0.0292  0.1602
   24LIN    O10  585   7.209   0.749   5.406  0.1815 -0.0066  0.0208
   24LIN    O11  586   7.341   0.661   5.665 -0.1393 -0.0620 -0.0817
   24LIN    O12  587   7.043   0.807   5.159 -0.0313 -0.0486 -0.1881
   24LIN    O13  588   7.396   0.951   5.355 -0.7087  0.5828 -0.3997
   24LIN   Nb14  589   7.263   1.109   5.478  0.1307  0.0876 -0.2239
   24LIN   Nb15  590   7.594   1.031   5.466 -0.1925  0.1294 -0.3144
   24LIN   Nb16  591   7.427   1.115   5.179  0.1009  0.5308 -0.0615
   24LIN    O17  592   7.159   1.231   5.574 -0.0031  0.2295 -0.5006
   24LIN    O18  593   7.123   1.015   5.365 -0.0559 -0.2371  0.5286
   24LIN    O19  594   7.313   1.215   5.313  0.0826  0.0241 -0.2285
   24LIN    O20  595   7.449   1.147   5.549  0.5339 -0.2435  0.0940
   24LIN    O21  596   7.260   0.947   5.599  0.0200 -0.3247  0.2068
   24LIN    O22  597   7.534   0.884   5.590 -0.0697  0.1064  0.2820
   24LIN    O23  598   7.584   1.152   5.303  0.4051 -0.3370  0.0791
   24LIN    O24  599   7.451   1.240   5.043 -0.0607 -0.3956 -0.0890
   24LIN    O25  600   7.748   1.095   5.551 -0.1488 -0.1341 -0.1727
   25LI      LI  601   1.984   7.280   2.783 -0.7928  1.0697 -0.0464
   26LI      LI  602   1.714   7.858   2.579  0.2931 -0.4047 -0.0338
   27LI      LI  603   6.975   1.125   5.294  0.1323 -0.5930 -0.3525
   28LI      LI  604   2.560   7.535   2.781  0.1967  0.5715 -0.1287
   29LI      LI  605   6.528   9.082   6.456 -0.3060  0.9843 -0.3452
   30LI      LI  606   6.972   1.214   5.583 -0.7804 -0.0135 -0.6409
   31LI      LI  607   2.191   7.282   2.232  0.3806 -0.4967  0.1349
   32LI      LI  608   7.629   1.673   5.683  0.9244 -0.5600 -0.2033
   33LI      LI  609   7.186   6.856   5.295  0.3121 -0.6935  0.6546
   34LI      LI  610   2.806   7.452   1.809  0.2446  0.0061 -0.6950
   35LI      LI  611   5.000   8.754   8.958 -0.1387 -0.3051 -0.7551
   36LI      LI  612   6.785   8.724   6.486 -0.1972 -0.1458  0.8480
   37LI      LI  613   5.126   1.465   7.103  1.0849 -0.4842 -0.5519
   38LI      LI  614   3.522   0.104   8.262 -0.1785 -0.4294 -0.5740
   39LI      LI  615   3.230   8.440   1.883  0.4095 -0.8766 -0.6768
   40LI      LI  616   6.588   8.328   5.864 -0.4948 -1.2696  0.5754
   41LI      LI  617   3.367   7.535   2.096 -0.3053 -0.1018 -0.0614
   42LI      LI  618   7.495   0.924   4.928  0.0840  0.3880  0.1392
   43LI      LI  619   2.674   7.982   2.622 -0.0484 -0.7716 -0.3968
   44LI      LI  620   5.406   2.062   6.215  0.6438  0.5825 -0.7646
   45LI      LI  621   5.607   8.564   8.964  0.0097 -0.1042  0.8186
   46LI      LI  622   7.934   1.069   5.587  0.1147  0.1827  1.2238
   47LI      LI  623   7.480   7.206   5.134 -0.1410  0.7645  0.0033
   48LI      LI  624   8.902   4.367   5.334  0.8522 -1.1141  0.8223
   49LI      LI  625   4.970   1.775   7.519  0.1806 -0.6102 -0.0972
   50LI      LI  626   3.583   0.467   7.533 -1.0012  0.6283  0.1940
   51LI      LI  627   7.474   2.917   0.189 -0.2688  0.3316  0.7593
   52LI      LI  628   2.643   7.291   2.464  0.9019  1.1467 -0.2570
   53LI      LI  629   0.007   5.371   5.353  0.3417  0.3997 -0.0259
   54LI      LI  630   0.381   4.661   5.031  0.1952 -0.3856 -0.3452
   55LI      LI  631   7.125   2.726   9.103  0.4542 -0.5323 -0.3404
   56LI      LI  632   3.176   9.010   7.668 -0.9764 -0.2769  1.0243
   57LI      LI  633   2.979   7.139   2.245  1.2811  0.0658  0.1997
   58LI      LI  634   3.025   0.217   7.836 -0.8066 -0.5684 -0.4589
   59LI      LI  635   2.416   6.973   2.052 -0.6194 -0.6065  0.3684
   60LI      LI  636   0.367   4.319   3.907  0.3002 -1.0271 -1.1417
   61LI      LI  637   7.933   2.101   5.710 -0.1292 -0.6436 -0.5408
   62LI      LI  638   2.863   6.943   2.018 -0.5232 -0.5584  0.5769
   63LI      LI  639   3.081   7.829   1.973 -0.5966  0.6143  0.1796
   64LI      LI  640   5.820   1.585   6.679 -0.1099 -0.3408 -0.5037
   65LI      LI  641   8.557   8.719   0.822 -1.3207  0.2976  0.3332
   66LI      LI  642   6.021   3.465   5.321 -0.0858 -0.4202  0.0574
   67LI      LI  643   6.839   7.163   5.287 -0.4049  0.3967 -0.4555
   68LI      LI  644   3.075   7.046   1.383  0.1156  1.1726 -1.2097
   69LI      LI  645   6.576   0.777   5.108  0.1402  0.0977  0.4905
   70LI      LI  646   3.159   8.641   8.931 -0.6044  0.3559  0.7642
   71LI      LI  647   5.426   1.679   5.978  0.2321 -0.3320 -0.5545
   72LI      LI  648   3.532   7.764   2.420  0.8772  0.3847 -0.2941
   73LI      LI  649   7.047   3.259   8.728 -0.9951 -0.3373 -1.2637
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  ...
   9.16090   9.16090   9.16090
Output text
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                          <bond atomRefs2="a589 a592" order="S" />
                          <bond atomRefs2="a590 a595" order="S" />
                          <bond atomRefs2="a590 a598" order="S" />
                          <bond atomRefs2="a590 a597" order="S" />
                          <bond atomRefs2="a590 a600" order="S" />
                          <bond atomRefs2="a591 a598" order="S" />
                          <bond atomRefs2="a591 a594" order="S" />
                          <bond atomRefs2="a591 a599" order="S" />
                          <bond atomRefs2="a592 a606" order="S" />
                          <bond atomRefs2="a593 a603" order="S" />
                          <bond atomRefs2="a597 a674" order="S" />
                          <bond atomRefs2="a598 a736" order="S" />
                          <bond atomRefs2="a600 a622" order="S" />
                    </bondArray>
                    <formula concise="Li192Nb144O456">
                          <atomArray count="192 144 456" elementType="Li Nb O" />
                    </formula>
                    <property dictRef="cml:molmass">
                          <scalar units="unit:dalton">22006.91711999997</scalar>
                    </property>
                    <propertyList>
                          <property dictRef="gm:residueNumber">
                                <array dataType="xsd:integer" size="792">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9
                                      9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16
                                      16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22
                                      22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111
                                      112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                          </property>
                          <property dictRef="gm:residueName">
                                <array dataType="xsd:integer" size="792">LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN
                                      LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN LIN