First atomset in SCAN330 file ../mddata/s0006/md052.r
7.50318392 9.22178732 1.79403457
-0.00006257 0.00006344 0.00007187
-1.83748576 -8.39595634 -5.24682381
0.00001051 -0.00016376 0.00004957
-22.65423460 -2.49394213 5.32419069
0.00001197 0.00018749 0.00010475
-18.86329113 16.35938641 35.11436259
0.00063420 0.00012138 -0.00029699
3.31169343 14.14110228 -7.23887050
-0.00001660 -0.00016721 -0.00011947
-32.86304502 -5.96622771 12.87300337
-0.00007770 0.00027801 -0.00012849
-20.42230336 -1.17857884 0.34269029
0.00006926 -0.00002557 -0.00023262
-0.11632522 9.00389596 -1.01102827
-0.00013870 -0.00032249 -0.00002783
-10.57501388 5.16322669 9.03111019
-0.00018705 -0.00001491 -0.00005165
21.98210050 -15.13524701 12.18152228
-0.00031731 0.00018680 0.00033698
12.46795136 -16.86034281 -6.03918368
0.00011266 0.00001510 -0.00027796
6.21104008 34.38595436 11.60883221
0.00005651 -0.00019346 0.00011193
-13.40057041 17.06893858 -7.53202515
0.00022812 -0.00012647 -0.00012835
-2.36438360 13.46613773 -0.33117444
-0.00020536 -0.00014812 0.00007698
-19.23396317 3.14416765 -13.04528512
0.00000725 -0.00010858 0.00013097
20.79654871 30.40127530 7.27785076
0.00009394 0.00011080 -0.00019500
-3.02885356 24.53799465 6.91404585
-0.00024267 -0.00007940 -0.00023908
0.00240620 16.28627339 9.17408097
-0.00014114 0.00000013 0.00003935
-7.33977370 -8.22421395 18.78917982
0.00007438 -0.00019802 0.00023303
-12.12353483 18.44290290 5.50460410
0.00014490 -0.00017954 -0.00017561
-10.48123545 0.53960637 -4.57989380
-0.00028717 -0.00014407 0.00002848
-3.37914194 2.00043471 0.03903302
-0.00025745 0.00015007 -0.00001744
21.26785017 -26.27401049 -11.73173747
0.00009194 -0.00014904 -0.00017061
33.17725942 20.17330905 -26.85039985
-0.00009292 0.00017573 0.00026902
10.92995907 0.76209295 6.90611643
-0.00024986 0.00004224 -0.00001834
4.85463770 -18.22506022 5.93323454
-0.00007569 0.00002525 0.00010900
7.59311171 -3.38818314 -10.37624111
-0.00014642 -0.00002026 -0.00015474
6.92220102 4.74877185 -5.27688337
0.00015016 0.00010348 -0.00003796
4.98782560 22.11729124 8.22279635
0.00017292 0.00007440 -0.00006072
10.33886008 11.96013328 -8.00729843
0.00001122 0.00021586 0.00011280
6.62136538 1.28776799 3.08214064
0.00017259 -0.00000962 -0.00028520
-4.08233336 -18.24187801 15.42107543
0.00026057 0.00012465 0.00027785
14.67485397 3.69054950 -9.61466112
0.00003478 -0.00016342 -0.00041874
25.98720545 -6.35332210 -0.49599021
0.00005201 -0.00000306 0.00006984
16.79323015 13.89151819 -13.37616037
-0.00041751 0.00009106 -0.00015198
-6.46583476 -2.10732682 1.49416150
0.00015415 0.00024466 -0.00021602
-15.21034136 -18.98292845 -0.40911094
-0.00016986 0.00016032 0.00023471
-9.73396879 27.32945559 -0.85679323
0.00030106 -0.00036280 0.00007579
-3.10739086 -5.96406119 3.09265946
0.00016214 -0.00005506 -0.00045999
14.85920575 1.74328608 3.68343053
0.00006763 -0.00019722 -0.00005431
-18.04994716 17.06403114 -17.81656192
-0.00033336 0.00022587 0.00024961
13.72215764 -13.36999342 11.87057398
0.00033738 -0.00016830 0.00013110
46.55597960 2.03146924 13.96896695
-0.00010661 -0.00003998 -0.00010009
12.61029398 -1.19125886 -12.05941044
0.00004593 0.00006760 0.00003597
8.56494858 8.37004431 7.53251226
0.00024084 0.00005282 0.00031411
-1.66822432 -26.73280781 -6.51387397
0.00024761 0.00023100 -0.00005075
-8.81520430 10.49665451 -3.29279891
-0.00005218 -0.00018453 0.00019085
7.81365289 -12.85225609 -3.40690242
0.00022252 0.00035449 -0.00029923
-17.42950878 -0.19815363 -6.49755263
0.00002048 -0.00013504 -0.00004207
-1.96280662 -9.51489944 -10.22465516
-0.00013391 0.00008362 0.00035090
-9.86706546 -12.61853933 1.80603184
0.00028020 0.00007677 0.00006918
-30.98273203 6.67842297 -18.21521008
-0.00017524 0.00026939 0.00003254
-7.11701494 -8.30977021 4.97995992
-0.00005404 0.00000556 0.00007886
-5.22359327 6.62757010 -2.95594964
0.00000657 -0.00009403 -0.00006994
0.42034530 11.22285670 6.38981930
0.00006340 0.00007573 0.00024515
14.04563510 -4.74614710 -1.14843066
0.00014242 -0.00003791 0.00024249
-19.91282402 13.07158231 2.87346489
-0.00007149 0.00004217 -0.00004897
-17.03842487 -7.67997739 -3.64269175
0.00029633 0.00010117 -0.00016291
0.01277112 4.88272850 2.76357760
-0.00011914 -0.00028341 0.00022761
2.88160124 8.78056954 -5.22414377
-0.00055096 0.00038048 -0.00013735
-7.18990544 -26.02815808 -6.29492059
-0.00003326 0.00006681 0.00020237
3.27216728 7.19662381 -10.17684071
0.00005955 -0.00002125 0.00004864
-13.47820928 14.30215550 2.08102285
0.00021709 -0.00006508 -0.00039183
0.34765494 0.98899522 19.37070138
-0.00002261 -0.00003314 -0.00005294
7.69959274 9.37546642 3.64832347
0.00025145 -0.00041682 -0.00004753
7.30620602 7.36871163 1.64784264
-0.00077297 -0.00019105 -0.00007892
-1.94369801 -6.53531821 -5.67832062
-0.00073998 -0.00060737 0.00036627
-1.23215052 -8.46996351 -3.45998233
0.00002562 -0.00039680 -0.00041900
-22.02111640 -1.57252258 3.81439182
0.00068462 0.00078794 0.00050240
-21.69173427 -2.21791911 6.90212965
-0.00056248 0.00081940 -0.00064354
-17.77781488 17.92438930 35.11175085
-0.00077169 0.00001798 -0.00077297
-20.08934833 16.80437409 33.73806421
-0.00091303 0.00013848 -0.00047309
1.71059815 14.64411833 -6.47399066
-0.00004277 -0.00002629 0.00023776
3.40406318 15.11502830 -8.80642506
-0.00058924 0.00061144 0.00052550
-34.17242831 -6.64747419 14.00113516
-0.00062839 -0.00039003 0.00009874
-31.90738443 -7.33485294 12.00833023
0.00144071 -0.00061282 -0.00046115
-18.84052472 -0.75651112 1.19242796
-0.00040384 0.00120504 0.00036963
-20.50901555 -2.93148687 -0.21513441
-0.00015532 -0.00052437 0.00053131
0.71353412 7.68949146 -0.04652079
-0.00041777 0.00004568 -0.00045702
-0.63952521 10.42364319 -0.02282533
0.00027156 -0.00028337 -0.00027170
-11.80748745 3.90075066 8.36757727
-0.00029364 0.00106202 0.00031712
-9.44754171 5.83408935 7.72664552
-0.00004593 -0.00004363 -0.00011403
20.96094184 -16.14322472 13.30746035
0.00112592 0.00014187 0.00007573
21.42865727 -15.50200132 10.56526526
-0.00030408 0.00018910 0.00067965
10.68740973 -16.94358321 -5.32225970
-0.00045458 -0.00083189 -0.00040105
13.05339119 -15.15772361 -5.42961253
-0.00036156 0.00053103 0.00046710
4.89938361 33.30647634 12.42131737
-0.00008905 -0.00000789 -0.00020603
5.50037562 36.02013079 11.22928079
-0.00004541 0.00044321 -0.00042533
-13.62613465 18.19177880 -5.97544758
-0.00018127 0.00039275 0.00108429
-14.02556048 15.45466166 -6.97844067
0.00106363 0.00019758 -0.00044065
-2.15174732 14.93333757 0.93393823
-0.00074883 -0.00033893 -0.00086700
-4.24432049 13.14467275 -0.25014224
0.00000072 0.00098288 0.00058292
-18.59362365 4.54657718 -12.20185377
0.00014149 -0.00039948 0.00022330
-19.41532056 3.70966492 -14.86617951
-0.00004974 0.00068360 0.00026171
21.96530809 31.46751142 6.34758484
-0.00021454 0.00001573 -0.00117910
21.05238583 28.61667081 6.87562595
-0.00041986 0.00055202 0.00030684
-2.07333698 23.68653665 5.59638885
0.00001663 0.00038286 -0.00025879
-4.78432875 24.56589317 6.45496495
-0.00040306 0.00142579 -0.00001715
-0.56088420 15.59273299 10.85005663
0.00007174 -0.00043101 0.00028220
-0.37615021 14.89587398 8.08960720
-0.00068032 -0.00105657 -0.00019472
-7.93301932 -9.87943616 19.26469441
-0.00009931 0.00091412 0.00091669
-5.51837359 -8.30314881 18.99924320
0.00016532 0.00004660 -0.00043553
-12.07744131 20.31365855 5.15879799
0.00168731 0.00007996 -0.00080817
-10.21327216 18.14907499 5.46913016
0.00008514 0.00045420 0.00004168
-9.09782244 -0.53574900 -5.18923501
-0.00030744 -0.00020727 -0.00027064
-10.76036375 1.62584513 -6.07234021
0.00190618 -0.00096265 -0.00056045
-4.37216163 3.30052088 -0.84387756
0.00014078 -0.00001622 0.00072202
-4.47612022 0.51313027 0.46065714
0.00035733 -0.00048314 0.00022685
22.42637673 -27.18613640 -12.91527568
-0.00067052 -0.00039885 -0.00017369
20.41402483 -25.08343149 -12.77725726
-0.00033595 0.00068282 -0.00071257
33.06529925 22.01248978 -27.09247279
0.00019838 0.00002048 -0.00064768
31.48661109 19.58384329 -26.39797639
-0.00128576 -0.00028465 0.00022009
11.51289711 0.11484565 8.48447474
0.00001801 -0.00045668 0.00063130
12.58305019 1.06545920 6.17145462
-0.00046553 -0.00003874 0.00039750
5.72664890 -19.82897004 5.33602593
0.00039676 0.00078257 -0.00037817
6.25478016 -16.99624219 6.33148341
-0.00054418 0.00042924 0.00085324
8.25293346 -4.87638549 -9.32499188
0.00031306 -0.00003326 0.00024372
9.06146377 -2.27582593 -10.60512754
0.00053920 0.00007269 0.00042622
5.30454690 5.71699674 -5.21509244
0.00008327 -0.00007117 -0.00084954
6.67337044 3.07991177 -6.18192060
0.00012169 -0.00013168 0.00004720
4.94805876 23.64233119 9.15042084
0.00058764 -0.00012035 0.00020713
6.40221706 21.46482467 9.10307767
-0.00108938 -0.00038394 0.00042518
9.95351650 10.88733191 -6.54401692
0.00020982 -0.00044836 0.00006809
9.23354829 11.43307658 -9.29408123
0.00015041 0.00039405 0.00037056
7.51939206 2.35272251 1.80389213
-0.00033320 -0.00025559 0.00030041
7.90974861 0.73076800 4.33954413
-0.00087284 0.00034713 0.00017463
-3.10721490 -19.81351928 15.04447309
-0.00068859 -0.00071595 -0.00034963
-5.83688580 -18.79058331 14.84904540
-0.00048148 -0.00067616 0.00035941
14.15151368 4.00302665 -11.34540688
-0.00010949 0.00025718 -0.00004920
13.87986299 4.97498822 -8.57016786
-0.00072991 -0.00080810 0.00026850
26.06805927 -7.18071041 1.15305322
0.00019338 0.00034498 -0.00011465
27.44960326 -6.99372930 -1.36835685
-0.00127112 -0.00079698 -0.00036961
16.25557278 12.20319864 -12.63317687
0.00030304 0.00032179 0.00037143
18.54471943 14.10297321 -12.69783568
-0.00074636 -0.00034443 -0.00010103
-7.68893047 -3.12600793 0.19826207
-0.00094038 -0.00015175 0.00024444
-5.20512242 -3.34558714 2.02331365
0.00069076 -0.00042947 0.00051782
-15.70902442 -19.13315677 -2.18964833
0.00168805 -0.00060705 -0.00063483
-13.41041610 -18.64543599 -0.60491821
-0.00041472 0.00010896 0.00028310
-8.20806091 28.31344595 -1.02844449
-0.00055766 -0.00021063 -0.00031318
-9.81571909 26.04585320 -2.21481684
-0.00063026 -0.00070838 -0.00013966
-4.29736843 -6.93632846 4.15444922
-0.00063460 -0.00004022 0.00066111
-1.68217059 -5.17603760 4.07967269
0.00040721 0.00029959 -0.00064754
15.59157678 0.04366937 3.20399179
0.00078256 -0.00008238 0.00057414
14.17879827 2.41648291 2.13557132
0.00046425 -0.00003377 -0.00048967
-16.24488064 17.28747990 -17.54921297
-0.00100700 0.00023465 0.00009589
-18.63707108 18.75297084 -17.51763947
-0.00033209 0.00000619 -0.00001984
12.83989650 -12.93879582 13.53387578
0.00070764 0.00061153 0.00061249
12.87391879 -14.99485818 11.37790455
0.00096125 -0.00076147 0.00043980
46.54275325 0.53305412 13.03996740
-0.00053563 0.00038081 0.00056011
47.87874942 2.96858090 13.00545709
-0.00047311 -0.00011036 -0.00075720
13.21709188 -2.84135300 -11.51335657
0.00025545 -0.00074523 0.00019643
13.11033852 -0.25615902 -10.58681461
0.00050156 0.00060886 0.00049730
9.88258291 7.50848678 8.60589954
-0.00042358 -0.00012156 -0.00111529
7.76257795 9.41295887 8.86829252
0.00003381 0.00001426 -0.00070371
-0.71223355 -25.46025965 -5.63247664
0.00059552 -0.00008015 0.00032363
-1.48464900 -26.42745306 -8.27485037
-0.00048931 -0.00037569 0.00033715
-9.46324446 10.70854462 -1.55933154
-0.00002047 -0.00074917 0.00041980
-7.33155159 9.38901625 -3.26141918
0.00014286 -0.00126322 -0.00015936
7.94133205 -13.60088538 -1.66115847
-0.00023531 -0.00016547 0.00135343
6.11480658 -13.49727048 -3.97319559
-0.00016628 -0.00016893 0.00079479
-17.59661750 -1.36000870 -7.85842541
0.00005526 0.00045475 0.00061875
-18.87333911 -0.41540043 -5.34390264
0.00071469 -0.00020226 -0.00010228
-0.94347222 -10.97125812 -10.21000863
-0.00008950 -0.00006800 -0.00022212
-2.10370846 -9.07030109 -8.43307485
0.00081878 -0.00120067 -0.00079704
-11.26800708 -11.50965231 2.16762685
-0.00038097 -0.00022614 -0.00021961
-9.54778686 -13.48549988 3.36248199
0.00057312 -0.00087088 -0.00006230
-30.78389049 4.99089787 -18.95765349
0.00076905 -0.00118681 -0.00014997
-29.40612356 7.03898624 -17.34475215
-0.00066899 0.00020758 0.00069708
-7.26380673 -8.83554117 6.77052365
-0.00081929 -0.00055884 -0.00010657
-7.85854878 -9.50003869 3.84865364
-0.00058873 -0.00016901 -0.00007789
-3.56448226 6.97088355 -2.21631755
-0.00005992 0.00053563 0.00058266
-4.89958320 6.15835158 -4.71034419
-0.00002180 0.00032040 0.00024398
1.81604628 10.59412260 7.47202098
-0.00002769 -0.00071578 -0.00074339
1.48173254 11.73564574 4.83088180
-0.00009156 0.00061282 0.00020653
14.56913990 -5.97590587 -2.36497790
-0.00043424 0.00034058 0.00012991
12.52408384 -3.93775526 -1.78012163
0.00003044 -0.00031708 0.00053892
-18.46287754 12.11482513 2.28855124
0.00067081 -0.00000802 -0.00096378
-19.16812647 14.51393379 3.67084757
-0.00059812 0.00057497 -0.00068589
-18.39420817 -8.15720950 -4.95875698
-0.00047758 0.00055557 0.00057488
-15.99888216 -9.35596489 -3.62501334
0.00054547 0.00064160 -0.00065162
-1.02037245 3.59185182 1.76372528
0.00048965 0.00038224 0.00071170
1.75460117 4.46029310 3.08681574
-0.00086484 -0.00025981 0.00085850
2.69479905 10.29342856 -6.36704176
0.00043510 -0.00058033 -0.00045838
1.78737233 9.18780330 -3.88830399
-0.00088970 -0.00035894 0.00008305
-7.43334455 -27.42611642 -7.48954477
0.00030948 -0.00009334 0.00055304
-5.38189702 -25.59781545 -6.24984487
0.00152993 0.00119036 -0.00054732
1.46811643 7.49987070 -10.84824410
0.00023565 0.00040039 0.00070518
3.31054459 6.88320675 -8.43319093
0.00107723 0.00028454 -0.00029704
-12.92483199 15.97853732 2.62403948
-0.00051737 0.00021658 -0.00080848
-14.22302678 14.54035515 0.42822550
0.00123457 -0.00005819 -0.00013561
-0.48110953 1.25131182 20.96765092
-0.00012785 -0.00072916 0.00088585
-0.41394790 1.85522160 18.00810302
0.00046564 -0.00020491 0.00022675