First atomset in SCAN330 file ../mddata/s0000/md047.r
-15.62423523 2.95052100 19.89409361
-0.00015197 -0.00015418 -0.00017601
29.20099470 -5.26368401 31.83508839
0.00015203 -0.00023907 -0.00012262
-31.44329885 31.80262964 -35.37871820
0.00027024 -0.00024469 0.00025221
22.28687477 -5.39524586 -2.11300347
0.00008721 -0.00007657 0.00038550
5.27698359 -27.36982884 0.66505023
0.00004033 -0.00006566 0.00012075
8.71506406 10.03558091 4.60873391
-0.00022404 0.00022828 0.00002626
-3.28336934 -33.44337687 -17.85904945
0.00056068 -0.00027435 0.00021179
-2.93792529 -16.83250749 12.31872061
0.00010242 0.00021105 0.00003246
0.90459625 12.89976974 -1.45669681
0.00015941 -0.00011781 0.00031386
-1.28546057 10.51952805 9.88635527
-0.00019824 -0.00008336 0.00001798
13.27077116 -8.33984697 15.60337981
-0.00000956 -0.00027086 0.00028429
-18.39091030 -14.13344262 15.55773465
0.00018029 -0.00017426 -0.00038432
-8.97663869 -6.76610556 -24.38279526
0.00009671 0.00000004 -0.00006552
-1.45033148 -2.12483112 -6.37884686
0.00017164 -0.00005111 0.00029806
11.33614332 -16.65443223 1.31229167
-0.00007401 -0.00013549 -0.00018353
0.69721215 14.92750011 -6.16738682
-0.00003076 -0.00013503 -0.00003369
-16.24169119 -15.94061834 -25.56148952
-0.00007591 -0.00001387 0.00006943
-18.27741006 -1.62557320 19.45420087
0.00021317 -0.00013825 -0.00002364
0.51892293 -16.19788998 4.22411515
-0.00035890 0.00015034 -0.00012305
8.63965097 16.39341183 -25.45025119
-0.00018452 -0.00002202 0.00002635
-0.70656386 0.57891691 10.32091827
-0.00013965 -0.00000543 -0.00016045
-5.45713008 -5.45743455 5.63269438
0.00014998 0.00008113 0.00011267
-13.99232809 -16.83517265 9.43929780
-0.00007085 0.00015095 -0.00000734
19.07646812 -9.03745918 -0.52201611
-0.00001810 0.00043289 -0.00010405
16.54528017 5.63390987 0.74802425
-0.00012134 -0.00030434 0.00031945
5.73147033 12.38225615 -27.00492958
-0.00020281 0.00001116 0.00011530
14.79032737 -20.23945920 -10.27200986
-0.00035184 0.00010685 0.00025765
0.73592584 6.72744533 -7.78002132
-0.00011742 -0.00024459 0.00026742
-4.83081296 5.89807902 -4.12959210
0.00008366 -0.00023983 0.00001802
-10.36302064 -5.26887577 27.20726606
0.00001954 -0.00014141 -0.00035760
3.41246850 5.08523248 0.46039402
-0.00018715 0.00004068 -0.00023857
23.56343289 7.56970931 -2.71360542
0.00015521 -0.00021355 0.00007905
-5.40386082 17.54618559 13.80329409
0.00017129 0.00018934 -0.00002341
-11.43791518 -1.63965324 15.05877266
0.00011790 -0.00009226 -0.00012692
7.93397202 -0.40212107 -15.59557636
-0.00009880 0.00016152 -0.00024163
18.46124180 -1.11729838 -39.28285843
0.00011018 -0.00010126 -0.00013049
-9.53266123 -4.05933016 10.50534858
0.00014386 0.00029330 -0.00000730
3.68659527 11.11261071 28.80218495
0.00000499 -0.00022656 -0.00029239
3.86659678 0.68029401 2.67267407
-0.00006515 0.00029972 -0.00012611
-18.53469727 -17.81275368 10.51798426
-0.00021737 0.00036469 0.00028785
12.78202622 2.01111407 -3.80160459
0.00001182 0.00012994 -0.00000556
-15.86756025 16.73425591 16.44633514
-0.00021912 0.00013273 0.00010088
-7.80972663 -3.51613517 -4.90134773
-0.00005332 0.00036943 -0.00004882
-13.86516879 -12.55890802 13.57298426
0.00021607 0.00016428 0.00023819
-7.93487892 24.98601250 4.39928202
-0.00032230 0.00011217 0.00020865
4.22824875 -12.48914682 -13.11077299
0.00005557 0.00002203 -0.00000586
-0.02515386 -3.33962189 2.56048265
0.00008542 0.00003383 0.00036727
-19.20464599 -20.06277305 -8.24091499
0.00008341 0.00037231 0.00012389
-44.10131170 -7.53445527 -20.04257202
0.00004628 0.00019051 -0.00019918
32.79270632 15.00641090 5.77851870
0.00018242 -0.00017405 0.00004988
12.34575066 -1.27778935 0.93835792
-0.00031354 -0.00018349 0.00019321
-6.82153238 9.96331626 16.75949853
0.00008970 -0.00001088 0.00003150
20.74725822 -10.79407309 -9.50929482
-0.00030480 0.00032058 -0.00011875
-1.33710449 -5.46972656 10.55607238
0.00011409 0.00014069 0.00027897
17.70209230 1.47853725 -6.40394419
0.00004648 -0.00016673 0.00025021
26.08056982 -2.13081968 13.82257865
0.00024612 0.00009538 0.00015320
12.39536334 26.07284816 -15.36181644
0.00014889 -0.00012732 -0.00037837
7.25633449 0.26080094 -10.62200677
-0.00028631 0.00011220 -0.00040657
2.06525047 -20.73144697 -16.39865681
0.00022462 -0.00012800 -0.00009498
-31.86683019 -9.88219876 10.61047298
-0.00024001 -0.00014327 -0.00033476
-3.30462115 9.47742626 -21.42561387
-0.00012688 0.00016479 -0.00021828
-13.60528036 -6.69642124 35.29090024
0.00016942 -0.00008181 -0.00029025
-20.75418322 -7.25930806 35.63822185
-0.00005319 -0.00004314 -0.00022809
8.74455626 1.96415567 25.24857350
0.00009059 -0.00009563 -0.00007667
-16.13402066 4.83116354 19.92146063
0.00008931 0.00028262 -0.00061171
-13.83841988 2.95684665 19.50901307
0.00004773 0.00051888 -0.00006402
30.16048995 -3.60425123 31.83324994
0.00017153 -0.00062966 0.00003673
28.34131401 -5.17149658 30.25654718
-0.00009331 0.00023385 -0.00091400
-31.45147772 33.42728942 -36.30229171
-0.00027250 -0.00012952 0.00051263
-29.81050296 31.03033220 -35.53952465
0.00022616 -0.00090281 0.00001212
22.61526651 -4.64863059 -0.40225165
0.00084707 0.00006323 -0.00014645
20.76569427 -6.46636980 -1.91962297
0.00024479 -0.00007578 0.00088737
5.84418224 -25.97426083 1.77322266
0.00026718 0.00058166 0.00020638
4.90945420 -26.56648053 -0.96081776
0.00057791 0.00042154 0.00016073
6.84783895 10.30893417 4.57462850
-0.00014532 -0.00031175 0.00055739
8.76400515 9.10633743 6.21508802
0.00012852 -0.00066812 0.00014885
-3.82264180 -34.75525523 -19.09157744
-0.00010952 0.00079125 -0.00063097
-2.52334650 -34.57331456 -16.57834588
-0.00116768 0.00032758 -0.00128306
-2.20458414 -15.71264160 11.10653090
0.00031629 -0.00037481 0.00011485
-3.11837987 -18.79320591 11.90584852
-0.00011068 0.00023877 -0.00030602
0.40666136 14.47170226 -2.15926213
0.00058757 0.00029494 0.00088554
0.85188073 13.20900072 0.30427583
0.00056594 0.00036757 0.00067173
-1.97269946 11.49695029 11.34064811
0.00020122 0.00020999 0.00025002
0.55748921 10.92106372 10.19498665
0.00042822 -0.00016976 -0.00028603
14.27093321 -9.92064337 15.80753730
-0.00032133 -0.00116716 0.00072448
12.04034065 -8.39173837 16.91528614
0.00037111 -0.00037393 0.00055574
-19.94669773 -14.99421116 15.49424094
-0.00060379 0.00003884 -0.00037743
-18.16724806 -13.61549048 17.31655705
0.00029979 -0.00045880 -0.00068520
-10.89857849 -6.94969277 -24.55242641
0.00058367 0.00141073 -0.00105763
-9.20621087 -6.36169809 -22.53081922
0.00042293 -0.00094156 -0.00111784
-1.07846837 -2.76450261 -4.68841923
-0.00131192 0.00063202 -0.00076206
0.11011626 -2.28417202 -7.24008794
0.00092733 0.00018055 0.00021603
11.14246039 -18.31737610 2.07388307
0.00014735 -0.00029694 -0.00054006
10.40985411 -15.51798005 2.58634257
0.00049226 0.00015079 -0.00028000
1.92087953 15.57720940 -7.42413680
-0.00078095 0.00004580 0.00038144
0.27748930 16.42353869 -5.30444493
-0.00008793 -0.00005840 0.00098908
-16.91531630 -14.40668777 -26.40463853
0.00011952 0.00004518 -0.00007457
-14.44016081 -15.83937470 -25.07211821
0.00111278 0.00015304 -0.00038522
-19.11956744 -1.81962910 17.81843207
-0.00009489 0.00017899 0.00060665
-17.29835416 -0.12985807 19.30321894
-0.00028279 0.00032850 -0.00024816
1.41312646 -16.82437176 2.66800226
0.00040083 0.00006965 0.00095380
1.07409511 -17.44809587 5.44229346
-0.00050214 0.00030689 0.00043561
7.59861911 17.63388657 -24.43566131
0.00001761 -0.00014909 0.00029494
8.47816057 17.02296852 -27.20343167
0.00074647 0.00047870 -0.00006818
-1.99950065 -0.24227456 9.20869883
0.00016751 -0.00050938 0.00038045
0.05614862 -0.93819895 10.93449466
-0.00044511 -0.00045067 0.00044472
-7.18763703 -5.10768683 5.03933248
0.00055864 -0.00084854 0.00050869
-5.23418844 -7.27414586 5.25360610
0.00024290 0.00052964 -0.00011512
-15.62597938 -17.61593243 9.80850758
-0.00007601 0.00010188 -0.00006506
-13.46855493 -15.90457728 10.93111729
0.00029352 0.00042822 -0.00084413
19.55595097 -10.59255139 0.24960540
0.00067167 -0.00018554 0.00061916
17.33809339 -9.11009559 -1.17792578
0.00021206 -0.00050122 -0.00041620
16.44908016 4.21046490 1.81179195
0.00004444 -0.00065830 0.00031481
14.96215847 6.54036321 1.04289851
-0.00025878 -0.00068307 0.00078084
4.00114383 12.66179080 -26.38408954
-0.00022303 -0.00027599 -0.00087029
6.61641014 13.59501791 -26.00036749
-0.00030431 -0.00076403 0.00022189
14.68788457 -18.44720379 -10.55126687
-0.00075427 -0.00089749 0.00002429
16.29059320 -20.57600420 -9.23913223
0.00079351 -0.00024003 0.00020953
0.38019618 7.06774418 -6.05073707
0.00040571 0.00005669 0.00043409
-0.85497043 6.74658448 -8.70913777
-0.00073422 0.00029537 -0.00021112
-5.61124352 7.53487101 -4.79642414
0.00050833 0.00081330 0.00098199
-5.34374389 5.97479510 -2.36929130
-0.00003445 -0.00015697 0.00095678
-11.52797322 -6.55953477 27.83964135
0.00001867 -0.00033488 0.00003495
-11.36211967 -3.92337496 26.24338809
0.00017809 -0.00041395 -0.00020110
2.38044963 5.75972672 -0.90068419
-0.00073633 0.00075871 0.00060357
5.02545982 5.84271158 0.26715963
0.00004500 -0.00002289 0.00098500
21.78203790 7.07269731 -2.62851712
0.00067640 0.00035374 0.00023029
23.30929922 9.25620450 -1.90817986
0.00072425 -0.00062159 -0.00041904
-5.86268546 18.20004376 15.40516328
0.00007167 -0.00047667 0.00027594
-6.67330983 18.20483795 12.66512608
0.00007742 0.00020164 0.00025562
-10.27193411 -2.63303854 16.14110154
-0.00065372 0.00008471 -0.00001351
-10.54659444 -0.04513990 15.24663562
-0.00047835 0.00011990 -0.00112660
7.48673315 0.02252041 -13.85448275
0.00039554 -0.00043645 0.00068956
9.70378475 -0.07446595 -15.49745871
-0.00018555 0.00017117 0.00008601
18.66628055 -3.01055982 -39.66039267
-0.00014111 0.00025606 -0.00003704
17.30467351 -1.30357952 -37.87595068
0.00100069 0.00011851 0.00056687
-10.07056556 -3.84634016 8.82420140
-0.00000903 -0.00034882 -0.00056492
-10.50225368 -2.83217678 11.49418068
0.00059560 0.00036745 -0.00073577
2.33932329 9.81827811 28.33081188
0.00033950 -0.00059290 -0.00013867
3.00534559 12.80421838 28.28082375
-0.00104278 0.00030712 0.00013562
3.39040816 2.09326703 1.60892169
0.00000838 0.00085390 -0.00037849
3.39593487 1.15279662 4.39814830
-0.00062324 0.00062327 0.00080684
-18.69183240 -15.96800276 10.56879426
-0.00059105 -0.00029985 0.00070686
-19.01712901 -18.47414926 12.25344640
-0.00001208 -0.00057841 0.00003171
14.41106997 2.34898743 -4.48090516
0.00068497 0.00066190 -0.00021759
12.97757842 0.50225463 -2.66946175
-0.00015132 -0.00106873 -0.00053877
-14.92293699 16.73326248 14.75560746
0.00024959 -0.00005560 -0.00037020
-16.64873257 15.09369188 16.63849700
-0.00050328 -0.00083446 -0.00025154
-7.72076477 -4.33349643 -3.31998741
-0.00030566 0.00034664 -0.00082953
-6.65239778 -2.10048956 -4.98548207
-0.00009754 0.00079945 0.00012505
-13.28856849 -10.89271979 13.90759575
0.00059505 0.00080904 -0.00068510
-15.53654750 -12.83237285 14.45294939
-0.00027046 -0.00025944 -0.00038722
-6.72195871 23.86441786 5.32240261
0.00019119 0.00003379 -0.00038878
-9.47577716 25.35611273 5.32370049
-0.00040162 0.00154281 -0.00030903
5.20739290 -11.20162674 -12.23957487
-0.00057733 0.00039031 -0.00091396
4.52523498 -12.37004145 -14.95315982
-0.00091925 -0.00110578 -0.00018141
1.24828152 -2.04805805 2.12597221
0.00007711 0.00095638 0.00004811
-1.40961008 -2.84288344 3.55450011
-0.00027277 -0.00090926 -0.00052033
-18.01898974 -20.03476757 -6.70283590
-0.00058773 -0.00044145 0.00051956
-20.75939946 -18.98751537 -7.86379203
0.00128223 0.00062442 0.00116730
-43.37878618 -6.42839575 -21.38483940
0.00015186 0.00063821 0.00029948
-45.58136040 -6.54956519 -19.53801160
0.00050505 -0.00131262 0.00045338
31.15177276 15.53053332 5.43405152
-0.00033674 -0.00009179 0.00037962
32.76270501 13.30764349 5.32002527
-0.00026351 -0.00125517 -0.00009506
10.75232824 -0.29806658 1.32636801
-0.00053588 0.00048772 -0.00086825
13.68657825 -0.36857943 1.81628849
0.00009590 -0.00057800 -0.00064965
-5.19484506 10.37883701 16.03362314
-0.00111441 0.00007503 0.00055370
-7.74834799 9.26553266 15.16322431
0.00004015 0.00040123 -0.00009371
19.28156131 -9.67751932 -9.81184112
0.00040369 0.00100025 -0.00000038
21.89330966 -9.77958713 -8.15143644
-0.00017113 0.00060870 -0.00067211
-2.84191824 -5.57209536 11.73765678
0.00003945 -0.00028874 -0.00012664
-2.15096408 -6.29130109 9.02394271
-0.00051926 -0.00004758 0.00000183
19.01384584 0.10080677 -6.61549944
0.00018737 -0.00004345 -0.00071242
18.47921844 2.80705252 -5.46725789
-0.00051831 -0.00062434 -0.00120525
27.67593610 -1.36458706 13.17640937
-0.00009413 0.00056122 0.00008150
26.15985469 -4.05565785 13.54282706
-0.00032862 -0.00021226 0.00125715
11.35376184 27.53413525 -15.20907598
0.00000122 -0.00021725 0.00023264
13.41101194 26.06898217 -13.72925281
-0.00013134 0.00034933 0.00037497
6.44627952 1.70763526 -9.89921469
0.00031896 -0.00069543 0.00005799
8.53724959 -0.32457644 -9.26563779
-0.00060312 -0.00007911 -0.00004018
3.50634873 -19.93237022 -15.63594265
0.00033373 -0.00005167 -0.00017208
0.86443559 -21.27647272 -15.07059563
0.00039173 -0.00002299 -0.00056396
-33.46692746 -9.34626611 11.42822885
0.00024192 -0.00045400 -0.00031392
-32.32828803 -9.64452426 8.82814018
-0.00030490 0.00140699 0.00041824
-1.99507814 8.48207996 -20.75592643
-0.00013390 0.00005973 -0.00003674
-4.68005613 8.18887202 -21.57436808
-0.00069884 -0.00039595 0.00025968
-14.28623137 -6.35757821 33.67368665
-0.00009206 0.00029189 -0.00015677
-11.84002908 -6.00247077 35.51318896
-0.00075360 -0.00024632 -0.00114125
-22.42349657 -6.84450441 34.68242574
-0.00050522 -0.00011755 0.00004755
-19.65016753 -6.60081402 34.22120888
-0.00024052 0.00029635 -0.00007843
6.98069285 1.64301114 25.98198313
0.00064841 0.00105531 0.00016747
8.42181298 2.26251609 23.46431606
-0.00006060 -0.00106692 -0.00008828