First atomset in PBE400 file s0014/md108.r
-1.86833491 -3.75818801 -9.66868324
0.00013321 -0.00004670 -0.00031368
-1.37553609 -16.20775295 8.43355634
0.00009962 -0.00023618 0.00016643
-19.45062542 15.70154875 -2.08008992
-0.00020890 -0.00022754 0.00001151
-10.69443708 18.11754340 19.57024745
-0.00021570 0.00014700 0.00008417
-11.90181249 -12.70927313 -1.91036537
0.00034449 0.00002503 -0.00026223
11.41188940 -14.38478019 -16.91766916
-0.00012974 -0.00023696 0.00000818
17.44547836 -14.19912484 1.29036324
-0.00011512 0.00001802 -0.00023760
-29.22220247 18.24685455 10.61616034
-0.00003559 -0.00022361 0.00011129
11.78741323 -17.61376139 -0.36570329
0.00009654 0.00020481 0.00043390
-13.67837388 6.41504344 17.90071318
0.00021965 0.00031942 0.00016427
3.98692131 8.86913161 13.61168524
0.00013596 0.00003803 0.00016015
11.14659333 -1.09980754 -15.08743419
0.00005408 -0.00011854 0.00035338
0.96050413 -7.46929309 -7.27968937
0.00001223 -0.00000921 0.00011669
1.57739096 4.09974260 1.50668754
-0.00021665 -0.00005860 -0.00024716
-0.10953256 0.69606811 11.81429509
0.00004904 0.00013367 -0.00033208
7.02993277 17.30150912 -16.31285684
0.00011573 -0.00014178 -0.00012343
20.58766257 -22.95528111 7.30755485
0.00011260 0.00007985 0.00011719
15.33343709 -4.98560470 -19.07111589
0.00033451 0.00019818 0.00001775
-21.34625204 9.03777943 18.81526413
0.00030631 -0.00006183 -0.00016889
-19.95415825 9.14327577 -21.13490047
0.00024629 0.00006881 0.00018069
-2.50646835 27.62787737 -19.02190128
-0.00004834 -0.00026530 -0.00037332
1.99181252 -8.98719482 -12.33127714
-0.00016047 0.00019952 -0.00000355
16.77566477 4.65848836 1.33140022
0.00039383 0.00013885 -0.00040884
-7.73638508 -0.70885851 -13.04474628
-0.00013168 -0.00010085 -0.00007548
12.18963574 -12.96226813 16.10017430
0.00000193 -0.00007419 0.00004665
6.80123551 7.26330243 7.22460009
-0.00028253 -0.00009055 -0.00014591
-13.02681400 3.50975899 11.48430771
0.00022154 -0.00019352 -0.00040884
17.03187181 -1.53002126 -0.11327713
-0.00015262 -0.00003437 -0.00012632
13.34454787 25.26570315 3.21916597
-0.00007558 0.00007706 0.00022226
-13.06771848 -4.15696833 4.08664688
0.00021109 0.00000364 0.00016318
-1.37868748 -27.03254218 -0.50839656
-0.00006195 -0.00018376 0.00013441
-14.34129982 -29.98507875 15.89259734
-0.00033533 -0.00028742 0.00013414
-17.41609113 -13.11772753 -1.69650714
-0.00022063 0.00034714 0.00027813
-0.27124005 15.19042663 23.52865878
0.00016564 0.00009777 0.00003779
16.71351059 -12.87357062 -10.30870267
0.00009971 -0.00013520 0.00015644
-9.57521999 0.38317002 -7.53691993
-0.00048903 -0.00015092 -0.00008662
-3.30249649 11.06188276 -18.01843858
-0.00014383 -0.00014137 0.00011989
-9.48693847 -18.75554901 -15.64471934
-0.00003296 0.00026457 0.00040047
-7.49857749 14.24448348 1.72159120
0.00035567 0.00026382 -0.00024249
-5.07203579 -7.41631810 19.50261022
-0.00013006 -0.00001647 0.00045858
7.93949520 0.40766212 16.99515446
0.00030615 -0.00005890 -0.00017376
20.80481697 -12.89445079 21.26651329
-0.00006774 -0.00011822 -0.00002468
8.40894372 18.90371134 -0.91557965
0.00009133 0.00031858 -0.00014211
1.23814514 21.75044390 -4.41006986
0.00006579 0.00020440 0.00025097
8.10484067 -34.73758395 -8.93588567
-0.00036107 0.00027947 -0.00050091
3.84465462 -3.38005526 10.09631927
-0.00034355 -0.00027592 0.00009337
-3.43083929 2.69766759 -7.74089204
0.00019421 0.00002956 -0.00004097
-11.06466656 -5.43926367 -12.16415968
0.00021505 0.00013407 0.00003518
2.85175702 9.97591638 8.89295147
0.00011024 0.00020845 -0.00017969
23.09478198 -3.50845310 4.79177763
0.00011665 0.00005358 -0.00034788
-22.67572556 27.15235928 -4.32325691
0.00007704 -0.00016573 -0.00017344
15.78922249 -10.34067523 8.72679796
0.00039409 -0.00016330 -0.00013341
-5.38136772 6.07327385 -12.02854911
-0.00008024 -0.00000622 0.00010118
3.66670306 23.12138262 -19.62403349
-0.00051464 -0.00032312 0.00011002
3.45191795 14.50220902 4.29800787
-0.00013427 0.00012582 0.00004192
4.93596047 -26.65547527 15.04456539
-0.00034207 -0.00005111 -0.00013054
-16.72131060 25.66396479 7.61398397
0.00017515 -0.00034844 -0.00008766
5.49312118 -0.33968263 -1.66884848
-0.00032997 -0.00040108 -0.00001574
-18.06793706 3.45523388 -10.60493586
0.00000367 -0.00021024 0.00016068
20.46217897 12.21040114 16.29358651
0.00037627 -0.00029902 0.00030466
-14.20185263 13.98841222 10.31921202
0.00029575 -0.00017928 0.00008917
18.25656125 -1.27537438 -5.56803552
-0.00048158 -0.00006419 -0.00011791
-6.40308632 4.17559865 -3.69886883
-0.00023240 -0.00033153 -0.00007422
-1.81299870 -7.65644934 -15.65396677
-0.00023430 -0.00003998 -0.00019486
-0.62651767 -5.06180278 -9.06310073
0.00018344 -0.00060163 0.00037294
-0.78090710 -2.42740213 -10.62478814
-0.00045758 0.00014441 0.00044600
0.16370894 -15.34750880 9.11362812
0.00051913 0.00054073 -0.00033185
-2.65033809 -16.59933130 9.66814608
0.00028986 0.00014470 0.00064894
-18.09971027 17.01110181 -2.01378546
0.00087275 -0.00021376 -0.00007356
-18.57679995 14.02823958 -2.10862451
0.00085444 0.00057482 0.00014201
-11.21334834 17.79066309 17.83838253
0.00011891 0.00040389 -0.00005867
-8.92040687 17.88198571 19.72238165
0.00011512 -0.00042328 0.00098264
-10.28243848 -11.77952606 -1.80579086
0.00021672 -0.00052877 0.00054279
-11.37334489 -14.62194885 -1.47631890
-0.00031398 0.00002085 -0.00067594
12.33194193 -13.48458198 -18.28184363
-0.00062781 -0.00076284 -0.00038344
11.21534157 -13.04539196 -15.48725141
-0.00166588 0.00047520 0.00149958
18.44980175 -13.49556039 -0.07674265
0.00060882 -0.00024643 -0.00120929
18.46507287 -13.80052388 2.87239180
0.00060798 -0.00046127 -0.00115632
-28.12128941 18.46853340 12.04717937
-0.00012565 0.00027840 -0.00029526
-30.04094338 20.00843665 10.48953874
0.00015933 0.00071193 0.00082321
11.79039879 -18.73255254 1.03870517
0.00080412 0.00063995 -0.00029684
10.31875350 -18.05835808 -1.39627017
-0.00016183 -0.00046178 0.00023566
-12.58847299 7.88046804 17.59319872
-0.00018123 0.00034275 -0.00109065
-14.38326174 6.12125960 16.23737174
0.00016354 0.00030386 0.00114612
4.35742153 7.10114033 13.61658738
-0.00017023 0.00011674 0.00034049
5.44394964 9.97325161 14.06906017
0.00070444 0.00086784 -0.00010780
9.73393100 0.02907294 -15.09078800
0.00005483 -0.00031272 0.00007811
10.84152898 -2.07885012 -16.70632169
0.00002344 0.00027758 0.00042860
1.73206338 -8.17992004 -8.82264026
-0.00039710 0.00062633 0.00003049
2.24465531 -7.44422566 -5.95427311
-0.00011619 -0.00038880 -0.00059672
0.05069622 4.25731941 2.57257791
-0.00033928 0.00080928 -0.00008435
0.90368894 4.16708226 -0.29038480
0.00054421 -0.00033720 0.00028600
1.70074068 1.03116145 11.54901870
-0.00068233 0.00005491 0.00006871
-0.93470278 0.90951054 10.13271399
0.00066279 0.00027320 0.00012566
8.60210505 17.89362783 -17.17510377
-0.00002895 0.00030102 -0.00079188
6.03821156 16.30117976 -17.54984401
0.00039996 -0.00035526 0.00052796
20.54485223 -21.25227173 6.01348745
0.00002928 0.00035695 0.00025193
18.86973212 -23.48723088 7.64508674
0.00127852 -0.00022717 0.00111574
15.79288383 -3.53147936 -20.07323079
-0.00042152 0.00092419 0.00045841
16.11933193 -6.46111621 -19.97797704
0.00041474 -0.00052866 0.00064063
-19.98416020 9.72502649 19.87787529
-0.00007826 0.00053625 0.00060815
-20.67703357 9.63871359 17.09155575
-0.00100770 -0.00001694 -0.00004938
-19.93164843 7.33386777 -21.52437139
0.00091228 0.00020758 0.00061632
-19.22426844 8.95427286 -19.30899071
0.00044811 0.00039561 0.00012298
-4.02709159 27.90515816 -20.24608798
-0.00048749 0.00035670 -0.00019023
-2.32915764 29.11535841 -17.85153585
0.00077532 -0.00067206 -0.00041710
0.55884499 -8.57994458 -13.48708425
-0.00009619 0.00009014 -0.00096899
3.30400258 -9.64179678 -13.51820966
-0.00005753 0.00097188 0.00016275
15.60643892 3.46042984 2.36759471
-0.00004465 0.00072206 0.00010450
15.87222526 6.35219301 1.18105920
-0.00053743 0.00062202 -0.00021339
-7.86523566 0.45871447 -11.57016810
-0.00022915 0.00050249 0.00042992
-9.34017146 -0.43540673 -14.03675687
-0.00054840 0.00061564 -0.00001439
10.52560992 -12.12862633 15.47971031
0.00010588 0.00015709 -0.00019510
12.22217697 -12.59493236 17.90865739
-0.00006887 -0.00138263 0.00070508
8.44239184 7.86351931 7.00143980
-0.00013790 0.00060090 0.00084998
6.87711868 5.39362364 7.45961629
0.00025638 -0.00039323 -0.00004856
-12.26202727 2.77818167 13.02141736
0.00017707 -0.00016930 0.00030412
-11.83252365 3.84739273 10.01002827
-0.00120350 -0.00020448 0.00022821
16.52257638 -0.19874612 1.05479861
0.00055538 0.00084534 0.00041802
16.90225547 -0.69398967 -1.70579280
0.00053493 0.00054111 0.00056194
11.79850913 24.39711671 2.74228047
-0.00158526 0.00063861 0.00033561
13.20295644 25.83607802 5.03869808
-0.00038396 -0.00008122 -0.00056108
-13.96765509 -4.08058001 2.39575018
0.00113770 0.00006219 0.00007531
-11.44983037 -4.87732094 3.90303203
0.00131574 -0.00060129 -0.00018734
-3.00618686 -26.25769462 -0.18924298
0.00068028 -0.00049456 -0.00062757
-1.35479276 -29.00039354 -0.20238285
-0.00029733 0.00091984 0.00098794
-13.26584497 -30.17744313 14.26380196
-0.00052995 0.00001778 0.00085298
-15.82583253 -28.80019791 15.72675824
0.00007147 -0.00060672 -0.00036412
-15.80111033 -13.50890072 -2.59927633
0.00038595 -0.00012654 -0.00010830
-17.15848988 -13.61841960 0.05042102
0.00015190 0.00093122 -0.00107260
1.56818875 15.38660973 23.23715081
-0.00152497 -0.00009361 0.00064955
-0.96181470 13.77515565 22.58741362
-0.00064893 -0.00081809 -0.00069552
16.72549609 -11.61365577 -11.57694852
0.00059057 0.00060711 -0.00017457
15.11756780 -12.65048533 -9.52701251
0.00083730 0.00086073 0.00000568
-11.00785787 -0.41655361 -6.68029569
-0.00043962 0.00055200 -0.00006056
-8.79279926 1.57846388 -6.32974939
0.00002652 0.00015933 0.00047202
-3.01521474 12.83425576 -17.86290656
0.00095357 0.00004477 -0.00032309
-2.22113027 10.18111395 -16.86253986
-0.00097607 0.00154000 0.00076780
-7.86342809 -18.92482222 -14.70646493
-0.00009632 -0.00002074 0.00017749
-9.88819885 -16.94495050 -15.91131999
-0.00085342 -0.00013965 0.00053604
-7.08829690 12.46206790 1.75124656
-0.00025582 -0.00020994 -0.00021339
-6.34513699 14.90820365 0.43558984
0.00047011 0.00028669 -0.00063043
-4.24638182 -6.31215722 18.32595918
-0.00020642 -0.00032371 -0.00006625
-4.13132707 -9.01630142 19.32131134
0.00030380 -0.00018377 0.00010621
6.94841294 1.06470992 18.31993739
-0.00081114 0.00017479 -0.00013020
6.81057238 -1.00996671 16.44958801
-0.00116886 0.00099747 -0.00019161
20.09339484 -12.95994871 19.61511056
-0.00017129 0.00007501 0.00084995
22.56692533 -13.54474910 20.94115051
-0.00070984 0.00084344 0.00016411
7.61717900 20.60149933 -1.30655315
0.00142486 0.00053222 0.00024970
9.72797772 18.45828560 -2.23014147
0.00014661 0.00059130 0.00060402
0.22566883 20.83592499 -3.21454733
0.00004109 -0.00013566 -0.00045311
0.69017318 23.52887294 -4.12246767
-0.00037416 -0.00022591 0.00030969
8.51417981 -34.22733719 -10.67984677
0.00075924 0.00162382 -0.00001454
7.65583037 -33.10808359 -8.09133019
-0.00120380 0.00082982 -0.00028498
5.15543249 -3.74505479 8.71377310
0.00029125 -0.00037305 -0.00017039
2.55356130 -4.73635263 9.83822694
-0.00023679 0.00110536 0.00048628
-2.18406447 1.75874386 -8.73321599
-0.00073427 -0.00041368 0.00010638
-3.99029433 1.33107063 -6.59634322
-0.00044152 -0.00074110 -0.00086700
-11.11981366 -3.65242663 -12.73689852
-0.00007247 0.00044548 -0.00057162
-9.29984358 -5.96835915 -12.12107385
-0.00023583 0.00037733 -0.00008449
3.35409585 9.93965871 10.70302976
0.00016950 0.00066544 -0.00083150
4.31384200 9.17575559 8.06866162
0.00025390 0.00034070 -0.00022450
22.55524332 -3.27292339 3.02312450
0.00020277 -0.00017083 -0.00030272
22.55157304 -1.93568144 5.56776576
0.00042742 -0.00005522 0.00051754
-22.12703756 28.87804173 -4.51690003
-0.00037955 -0.00036152 -0.00013888
-24.14946643 27.23019601 -5.40926914
-0.00011205 0.00023895 0.00057635
15.64844647 -8.47199840 8.80689485
0.00007724 -0.00066270 -0.00050504
17.25075320 -10.71205219 7.76688228
-0.00030138 -0.00002111 0.00013559
-6.26564772 7.52235570 -11.38695607
0.00024125 -0.00073919 0.00042743
-4.93717011 4.81622010 -10.67466368
0.00006368 -0.00106481 0.00014173
2.25786988 21.87907930 -19.38285385
-0.00042126 0.00160111 0.00007113
2.76291704 24.74156626 -20.14261178
-0.00011635 -0.00009947 -0.00003248
1.79724765 13.76876606 4.89256980
0.00049426 -0.00083956 -0.00031416
3.89381217 13.78231871 2.55489991
0.00005246 0.00004662 -0.00046941
3.37200645 -26.71230580 16.17572338
-0.00139078 0.00019449 0.00072423
4.29666081 -26.81234428 13.16369448
0.00011597 0.00027325 0.00054696
-17.97031885 24.76993807 6.43477195
-0.00036029 -0.00014744 -0.00012469
-17.35424023 25.53758656 9.40866490
0.00070272 -0.00023822 -0.00043499
4.72127405 -0.56264106 0.05201196
0.00031658 0.00001461 -0.00111754
3.89545582 -0.99320251 -2.63181100
0.00056690 -0.00050660 0.00001178
-16.37530904 3.92786488 -11.18608267
0.00024764 -0.00062057 -0.00039222
-17.66365935 2.20956532 -9.19235218
0.00044925 -0.00014958 0.00063503
19.92700834 10.90789483 15.10918007
0.00051677 0.00065474 0.00048582
22.24081053 12.51813870 15.96504421
-0.00008330 -0.00086542 -0.00002743
-12.74197393 15.20876150 10.93382460
-0.00062476 0.00060687 -0.00015873
-14.93805789 15.20715233 9.04916743
0.00036439 -0.00040956 0.00109139
19.17019281 -2.57105297 -6.47258612
0.00032979 0.00038276 -0.00066621
16.90646062 -0.86282832 -6.69121656
0.00005678 0.00134397 0.00016150
-4.88848796 5.17862215 -3.94593707
0.00024941 0.00020390 -0.00045953
-6.84134253 4.28043567 -1.92115257
0.00011554 0.00053931 -0.00056927
-1.16967287 -6.26003422 -16.57150602
-0.00025973 0.00032125 -0.00023930
-3.38148760 -6.91337009 -14.77433381
0.00061022 -0.00014979 -0.00045592