First atomset in SCAN330 file ../mddata/s0002/md062.r
6.19328070 -34.34300878 15.62395855
-0.00016760 0.00018376 -0.00037030
9.53134549 12.08464672 9.99255452
0.00001420 -0.00011390 -0.00018841
22.74963684 -0.06865306 -5.53635791
-0.00009638 -0.00027548 -0.00022719
-0.80130125 3.82183762 21.42296066
0.00013317 -0.00004329 -0.00005182
-9.58802697 -8.84018309 -0.45424455
0.00024529 -0.00010531 0.00014982
20.11137541 -15.88413163 -4.20125848
0.00012124 -0.00010504 0.00016844
-8.57141542 19.46618080 13.74342609
0.00012764 0.00034245 0.00001704
-9.65542030 7.60652935 -8.45832341
0.00006002 0.00020563 0.00004960
22.59063044 16.59378539 -23.52468981
-0.00009579 -0.00008921 0.00010478
-23.25276919 -30.86132737 -10.98389351
0.00024941 0.00027167 0.00020845
19.63480136 -4.13729874 -3.34173070
0.00021042 0.00009327 -0.00012350
12.58893307 28.26768181 7.65094500
-0.00008937 -0.00009835 0.00039482
30.11597990 -19.76050944 13.68063289
-0.00009226 0.00017999 0.00009413
-10.07274229 -10.66634404 6.40888152
-0.00010364 -0.00019488 0.00002398
-9.40728591 15.15803598 -12.45534933
0.00007633 -0.00013873 0.00000354
5.34965945 -15.54943809 -7.14023896
0.00000133 -0.00013319 -0.00034123
10.04316009 6.93369085 -5.27586776
-0.00000473 0.00036035 0.00004079
-1.73072906 13.30140579 -6.64126324
0.00024930 0.00014795 0.00007968
-9.06989117 5.42893967 0.53020650
0.00040750 -0.00009232 0.00024940
-16.04134605 -5.13828768 9.25590236
0.00033454 -0.00011328 -0.00005292
-1.07731850 14.13099750 5.71328737
-0.00032921 0.00002922 -0.00007347
27.56480031 -13.78525804 -2.55069300
-0.00006437 -0.00021231 -0.00038068
-13.03034289 18.14044913 -1.06262812
0.00004148 0.00009110 -0.00001593
4.99114567 37.91738538 -35.90108363
-0.00035648 -0.00018997 0.00021040
-11.99042163 0.28393899 -13.06269721
0.00028445 0.00010166 0.00002917
-4.76408930 -11.85120583 -12.35790837
0.00019020 -0.00007840 -0.00039132
-12.74112054 13.82692598 41.60643638
0.00008314 0.00009689 0.00004117
18.99285875 26.72432574 -20.80056441
-0.00001628 0.00008883 -0.00005032
-22.96824225 -12.15286540 0.39068453
-0.00011051 -0.00022795 0.00003005
-13.84487230 -14.09155025 4.15663673
-0.00007439 -0.00013371 -0.00014151
10.66708940 9.61761594 -0.97254721
-0.00013953 -0.00000670 0.00034473
-6.43785755 -0.48437583 -0.25988522
-0.00048238 0.00008380 -0.00048887
-5.80335638 4.53786575 15.97853163
-0.00034393 0.00002378 -0.00013079
8.03400236 2.89507049 -25.36779619
0.00018293 0.00015591 -0.00004711
-18.12629079 17.04388587 -0.67169404
0.00000760 0.00019689 0.00019921
14.81256675 12.24897570 -8.13732525
0.00021490 -0.00009364 -0.00006127
-4.29267706 -6.40056307 -14.36670481
0.00011874 0.00018705 0.00028382
-20.28601238 -15.85163897 9.79622964
-0.00046078 -0.00025897 -0.00003066
-16.43889360 -22.81729755 30.19285399
0.00042488 0.00049356 -0.00036720
3.35087637 -2.33502256 -10.62070937
-0.00021226 -0.00030940 0.00010593
5.48665593 29.64487661 28.36394456
0.00003571 -0.00001501 0.00019912
4.23124916 5.33581480 0.14794533
0.00009244 -0.00000279 0.00025016
0.94010952 -19.36693896 14.50331784
0.00038303 -0.00010922 0.00021493
-13.67830376 -3.47062442 -6.04936938
0.00002328 0.00011948 -0.00021174
-25.58764869 -15.80933610 8.52572865
0.00017092 -0.00027886 -0.00002782
1.28025886 9.76563036 4.88710737
-0.00008880 -0.00010984 0.00007507
-5.57693940 3.67095797 7.97206291
-0.00018479 -0.00004273 -0.00038387
14.53329370 2.60672798 19.33324590
0.00014575 -0.00017778 0.00002383
-11.33321363 -2.24935890 2.55102155
0.00005603 0.00002992 0.00004606
-6.76024169 -1.40690691 -15.23876053
0.00011665 0.00005102 -0.00009772
18.34724525 -12.96197146 4.57079230
-0.00005743 0.00009081 0.00003677
26.93255249 1.61665078 9.99076642
-0.00007021 0.00026864 0.00031188
5.68507781 -10.68937551 2.60386518
-0.00006848 0.00004171 0.00031175
17.53027075 16.54589968 -20.58538524
0.00030817 0.00014245 0.00018769
11.28409706 2.78278288 3.47787467
0.00026315 0.00010175 0.00017891
2.49642354 -7.64135050 -5.21485111
-0.00018857 0.00002025 0.00021444
6.72614345 -3.93789544 4.20310735
0.00005220 -0.00019308 -0.00005851
-12.76590850 1.12696659 -8.14994497
-0.00006972 0.00038133 0.00005354
-4.64764247 -0.17182393 13.73906668
-0.00039443 -0.00011789 -0.00010470
4.19113408 20.54781268 -6.05155014
0.00001529 -0.00019780 -0.00024291
-5.82551432 -13.44428539 -0.44400516
-0.00009987 0.00027572 -0.00025754
-5.93985116 14.60706186 19.10737342
0.00016347 0.00000391 0.00009547
10.15125476 7.12825293 -11.91444193
-0.00028576 0.00005828 0.00012204
-11.24210346 -5.75848595 6.24324298
0.00006697 0.00006885 0.00000693
6.50067375 -33.92686741 13.84876102
0.00079559 -0.00031674 -0.00001070
5.83920321 -36.10750798 15.84951140
0.00040269 -0.00056859 -0.00046548
7.81236343 12.52239709 9.86929953
0.00041613 0.00001401 0.00026653
10.48463604 13.42529932 10.84000070
-0.00061672 -0.00115871 -0.00021931
24.49206911 -0.67132810 -5.65371451
-0.00100071 -0.00068445 0.00030024
21.69291230 -1.40084183 -4.72085649
-0.00040835 0.00048873 0.00054188
-0.27116052 2.53552688 20.05722974
-0.00083156 0.00068722 0.00056168
0.79924434 4.36400509 22.14802286
-0.00021749 0.00031030 0.00014673
-8.26757228 -8.22457417 0.76761011
-0.00090910 -0.00055000 -0.00106441
-8.61215906 -8.88672888 -2.10172911
-0.00009569 0.00028057 -0.00102204
19.33050213 -16.80964535 -5.62938245
0.00048824 0.00026231 -0.00012371
21.17292118 -17.28306416 -3.43380554
0.00030285 -0.00079036 0.00015403
-10.31952284 19.54248017 14.23743699
0.00047690 -0.00058911 -0.00003153
-8.63925713 18.08471452 12.46959140
0.00097925 0.00038973 0.00036886
-10.69295097 7.47821530 -9.91836575
0.00065577 0.00016028 -0.00008514
-8.41303945 6.14175918 -8.48877460
0.00044048 -0.00004161 -0.00022054
22.69844677 14.69205932 -23.59054597
-0.00040685 -0.00030982 0.00012581
24.22024067 17.06341859 -22.85574338
-0.00086143 0.00037492 -0.00103820
-24.55711238 -31.01739076 -12.32193514
-0.00047338 0.00019640 0.00048412
-24.04623788 -31.86761609 -9.67800530
0.00005712 -0.00076835 0.00138909
18.84757701 -3.29777335 -1.99153895
0.00003439 -0.00012770 -0.00023512
20.63163075 -5.47283664 -2.55348084
-0.00014000 -0.00007598 0.00089207
14.44032347 28.36316602 7.60032860
-0.00041468 -0.00075128 -0.00049128
12.36742510 27.34727019 5.96011395
-0.00010114 -0.00020124 0.00038724
30.89100603 -18.30240164 12.98529558
-0.00091333 0.00034614 0.00031343
29.11339636 -20.65493622 12.34836101
-0.00044643 -0.00106438 0.00019072
-11.41238059 -11.87559342 6.55978417
0.00075913 -0.00009039 -0.00005973
-8.66534916 -11.49297916 5.51194632
0.00076871 -0.00036081 -0.00091140
-9.01508511 13.89861347 -11.23684498
-0.00007766 0.00059700 -0.00013493
-9.86223178 14.35367767 -14.12908657
0.00057881 -0.00043893 0.00021524
4.78124695 -17.11491227 -8.04127774
-0.00043234 -0.00032354 0.00023755
4.17203489 -15.21198345 -5.76348028
0.00042334 -0.00003458 -0.00064058
8.29420425 7.33284243 -6.02188636
-0.00045989 -0.00006276 0.00035038
11.18282785 6.76965028 -6.61136949
-0.00013375 -0.00063405 0.00038444
-2.21852556 11.59353734 -6.43892138
0.00017935 -0.00055078 -0.00021195
-3.24114776 14.16589459 -5.84010254
0.00014300 0.00030191 0.00040825
-9.33039992 7.16354227 0.16623721
-0.00010342 -0.00079539 -0.00019756
-7.26058866 5.25628583 0.88940182
-0.00087391 -0.00071368 -0.00097614
-16.90579856 -4.98950355 7.55772926
0.00033730 -0.00077123 -0.00057559
-16.07933573 -3.40637635 9.83063230
-0.00023476 -0.00100572 -0.00006583
-1.91998436 15.24500429 6.94814960
-0.00075747 -0.00011809 0.00013691
-2.52342423 13.02013096 5.19543137
-0.00072800 -0.00016704 -0.00030134
28.95206943 -12.71018256 -2.06910395
-0.00050972 0.00018643 -0.00054055
26.16271223 -12.91209499 -1.77752238
-0.00046947 0.00000579 0.00026317
-12.04924294 16.66599822 -0.74266877
-0.00104247 -0.00032661 -0.00007231
-14.95091291 17.94212614 -0.77210407
0.00059888 0.00021456 -0.00017749
5.59758738 39.59459903 -36.54176253
-0.00050035 -0.00057526 0.00012757
3.15701386 38.03382845 -35.58488534
-0.00019968 -0.00059418 -0.00089032
-12.48636403 0.41065214 -11.20996896
0.00005164 0.00059527 0.00004569
-11.44130450 2.07064999 -13.54345402
-0.00011024 0.00025716 0.00178633
-5.78293804 -10.93573822 -11.14650010
0.00008340 -0.00090843 -0.00113662
-5.45735167 -11.24934364 -14.00934851
-0.00082501 0.00033542 0.00046736
-14.42403389 13.49165320 40.83645381
0.00061259 0.00097107 -0.00018030
-12.92159320 15.64988427 41.67843202
-0.00058728 -0.00114901 -0.00043182
20.86253854 26.71393455 -20.74646429
0.00004724 -0.00044100 0.00016457
18.65257642 26.90282693 -18.99287711
-0.00007788 0.00017343 -0.00052251
-24.72526782 -12.65926842 0.06960686
0.00081321 0.00006318 0.00049993
-22.69427256 -12.38491001 2.21658420
-0.00019617 0.00064898 0.00079296
-13.37403706 -14.27750018 2.33034810
0.00075106 -0.00023141 -0.00057696
-13.06061730 -15.53624010 5.00705801
0.00063202 0.00023562 -0.00076782
11.18090117 11.25825237 -1.11818072
-0.00125482 0.00015762 -0.00031095
10.48424777 8.94081817 -2.69864681
0.00051116 -0.00025207 0.00054280
-7.64892549 -1.22105672 0.77309607
-0.00091111 0.00010860 0.00001034
-5.70860780 0.77666649 0.87978243
-0.00056944 -0.00040387 -0.00059089
-7.02716009 3.79586155 17.33982726
-0.00033813 0.00067233 0.00002427
-5.24674513 3.09712212 14.83890030
-0.00007060 0.00057932 0.00058888
9.05321657 1.94264182 -24.23520261
0.00015674 0.00021998 -0.00002391
9.15197708 4.00824622 -26.40789136
-0.00119287 -0.00115509 -0.00017985
-19.32902625 16.55195253 -2.03816076
0.00019097 0.00015679 -0.00062517
-18.28840830 15.60911062 0.40118591
-0.00074334 0.00005468 0.00011601
14.95716742 10.34347053 -8.17455190
0.00007876 0.00030756 -0.00082300
13.40260208 12.57771099 -7.01020463
0.00020094 -0.00080814 0.00037709
-4.14930723 -4.61173892 -14.62486422
-0.00097351 -0.00037919 0.00091856
-5.53954770 -6.39168896 -13.08183533
0.00005238 0.00045261 -0.00024122
-18.97134230 -15.74625400 11.08857538
-0.00046632 -0.00028098 -0.00037541
-19.58948057 -16.94348131 8.53726963
-0.00030142 -0.00022055 -0.00000565
-16.45546728 -21.10540541 29.34739714
-0.00032233 -0.00058547 0.00011319
-14.60894471 -23.06581031 30.73742962
-0.00025516 0.00040341 0.00007553
2.12770646 -3.71688661 -10.58157308
-0.00063016 -0.00038399 -0.00095550
3.87405533 -2.05195391 -8.90032259
-0.00023380 0.00018734 -0.00046495
6.45486645 31.21583342 28.05299144
0.00059860 -0.00030381 -0.00025062
4.94482699 29.25233716 26.60740856
0.00007222 0.00027877 -0.00107405
4.36824817 6.90582284 -0.76064199
0.00035942 -0.00124958 0.00014868
5.27161813 4.17893120 -0.79884771
0.00063148 -0.00039268 0.00013634
-0.85454137 -19.44767956 14.77804380
0.00081694 0.00024785 0.00086483
1.29849470 -19.30319611 12.71489345
0.00076666 0.00039432 -0.00014714
-13.19880959 -1.81552171 -6.78872772
-0.00034051 -0.00012584 0.00015922
-13.43674263 -3.56620078 -4.04751658
0.00018996 -0.00061097 0.00035018
-25.73736101 -14.53550570 9.86886351
-0.00058961 0.00045314 -0.00067497
-23.70530557 -16.18645451 8.57723560
0.00029391 0.00040419 -0.00028856
1.34506540 10.76118156 6.49944495
-0.00032969 0.00070271 -0.00016370
2.69080557 8.35743315 5.05511448
0.00073664 -0.00049916 0.00080745
-4.29270232 4.16295277 9.19280362
-0.00024602 0.00023646 0.00030366
-5.77830373 1.93433898 8.53935093
0.00035788 0.00064167 -0.00002814
14.23568247 3.70650081 20.78683261
-0.00011551 -0.00007637 0.00088787
15.46980374 1.23757520 20.27197097
0.00158397 -0.00006588 0.00064073
-11.65175596 -3.29206444 1.03224311
0.00025221 0.00020648 -0.00086072
-11.47553931 -3.48829117 3.89553346
0.00010599 0.00061056 -0.00007529
-7.95899011 -2.08629085 -16.55466853
0.00027131 -0.00017336 -0.00070436
-7.69520590 -1.56973142 -13.73756831
0.00065279 -0.00071747 0.00133094
18.68091491 -13.42086050 2.68005118
-0.00030779 -0.00027291 -0.00051045
19.36757587 -14.14781515 5.57575109
-0.00097799 -0.00031222 -0.00016040
28.49923433 1.12860846 9.04945580
-0.00004550 0.00031509 0.00015744
26.43264872 0.21162524 10.96743822
0.00016045 0.00073744 0.00095724
4.30076659 -11.16135949 3.70725701
-0.00012433 0.00033681 0.00024390
7.27879511 -10.93545362 3.51193381
-0.00069023 -0.00016086 -0.00014943
19.38258265 16.59557902 -20.90605806
0.00035736 -0.00029254 -0.00107688
17.36440139 16.50237990 -18.76863187
0.00048570 0.00009047 -0.00043411
11.39072608 0.99571060 3.22922295
0.00001361 -0.00040071 -0.00062107
12.33392395 3.82316016 2.31066032
-0.00019806 0.00091214 0.00065485
1.04923975 -8.72323778 -5.82394017
0.00009105 0.00154479 0.00015831
4.03659163 -8.12766092 -6.17228490
-0.00016202 -0.00105544 0.00004341
5.53621810 -4.37286717 2.89972668
0.00073587 0.00018853 -0.00019647
6.62032393 -2.07564266 4.35246658
-0.00009278 -0.00032601 0.00095281
-11.59994962 1.97891431 -6.89967874
0.00011637 -0.00003745 0.00015114
-14.46264573 2.01387489 -8.20377208
-0.00002503 -0.00037486 -0.00006415
-5.73311066 -1.57606982 13.78886426
-0.00063425 0.00142656 -0.00005530
-3.29647023 -0.35028133 14.89450930
0.00032557 -0.00044911 -0.00003344
3.29613513 19.01098339 -5.67408375
-0.00057828 0.00069839 0.00058551
6.02703451 20.43352077 -5.33995614
0.00052189 0.00002607 0.00001893
-5.04032511 -14.33733979 -1.72741564
-0.00073646 0.00069316 -0.00050533
-6.09410421 -11.72993626 -1.14449376
-0.00000402 0.00079841 -0.00048365
-6.21973814 16.37842262 18.66033552
-0.00024702 0.00058175 0.00114128
-6.97398963 13.78549937 17.83110705
-0.00055561 0.00042616 0.00084146
9.81430780 8.92594604 -12.44034858
-0.00033671 -0.00041777 -0.00009573
10.73305203 6.32958714 -13.51416082
0.00145692 0.00047782 0.00024313
-10.93827714 -7.65448575 6.24312389
-0.00018796 -0.00009655 -0.00048425
-12.68701464 -5.45789697 7.41683971
-0.00036894 0.00055551 -0.00032756