First atomset in PBE400 file s0028/md097.r
25.59370956 10.06599049 -24.40790912
-0.00022250 -0.00010686 -0.00044032
-5.90182430 -1.92378951 -13.68359337
-0.00048971 0.00012317 0.00022431
19.35206343 4.99362348 -2.17426291
0.00004885 -0.00001407 0.00011298
-10.56608349 23.51992766 16.09336827
0.00027808 0.00016009 -0.00008087
-16.15788296 7.49718382 11.72098208
-0.00027035 -0.00022577 -0.00004800
19.28866727 0.41030476 -9.14200352
-0.00025465 0.00021625 0.00008942
-1.40686188 -1.53642435 -5.27432529
0.00002100 -0.00022335 -0.00012669
-2.57879817 -15.32810065 -10.93646746
0.00009208 0.00020562 0.00012939
9.75382767 -11.96378737 -3.45048656
0.00007569 0.00040350 0.00019201
-7.06993644 -10.29279727 -16.50001705
0.00014230 0.00000330 0.00004813
-1.96765348 12.47337524 -18.69168081
-0.00048005 0.00031557 0.00022736
2.71989985 -19.08807596 5.42422782
-0.00009445 -0.00021430 0.00004757
-11.50205904 -1.29974414 -19.47819128
-0.00040810 0.00004003 0.00002359
5.64709996 -30.91323455 9.58011541
-0.00007792 -0.00039524 0.00007535
27.06053520 -20.22501033 13.33803742
0.00044395 0.00031073 -0.00037281
-6.36954650 -1.19450867 4.91178999
-0.00020491 0.00009891 -0.00027328
-3.46692575 8.87037058 -5.61438472
0.00008133 0.00013072 0.00046378
24.05368088 -6.93276415 7.83806933
-0.00025156 0.00036222 0.00015414
-4.06976103 -4.54408763 1.37850431
0.00004632 0.00008880 0.00007900
-9.19997839 14.92532450 2.61444812
-0.00017524 0.00001864 -0.00008335
-8.37833550 -4.29339645 17.85522214
0.00019312 -0.00021570 0.00034964
5.89396661 4.42799118 -5.67064393
-0.00018059 0.00034317 0.00007245
9.52462184 -6.75760202 20.36000732
-0.00005275 0.00012674 -0.00036966
23.11309480 20.75657242 4.69702857
-0.00010724 -0.00004727 0.00004900
-15.14937078 -12.07051544 15.09370188
-0.00000163 0.00003418 0.00004827
8.26533702 -1.81137515 -5.25810636
0.00005915 -0.00021468 -0.00011737
-12.48552582 5.63052163 9.03893499
0.00014719 -0.00013224 0.00003292
-8.87869646 -19.98883817 -2.05723592
0.00004417 0.00014995 -0.00019173
-9.33725517 12.47858747 14.01402873
0.00016591 0.00006320 -0.00008718
-8.75378108 -13.71995701 -0.08906013
-0.00013806 -0.00016907 -0.00007034
-4.57127731 17.35293394 -8.03722978
0.00019263 -0.00016794 -0.00038468
4.44110165 -1.32488780 2.49148571
0.00021339 -0.00038044 -0.00002426
-11.42569549 5.25388125 -6.31988571
0.00038768 0.00039806 -0.00040789
2.42388399 -14.54340776 -5.46677563
0.00024422 -0.00025254 0.00038194
7.75920794 -10.27107738 3.69001216
0.00029435 -0.00025277 0.00004775
-13.31192677 17.76710639 -21.50559958
-0.00011653 -0.00018060 -0.00011170
5.53906914 20.86638364 11.96512832
0.00015782 -0.00036041 0.00006205
-8.46898854 16.69838865 10.88006949
0.00012580 0.00006906 0.00007284
-18.78264102 15.59454483 -6.76029189
0.00003398 0.00031227 -0.00010046
-8.23531499 -14.79944918 10.23799250
0.00010339 0.00021834 -0.00008989
-1.06174272 14.56998727 19.44766484
0.00009900 -0.00009094 0.00061926
10.79319352 -44.25462926 0.85381299
-0.00018911 -0.00028526 -0.00025666
11.00875133 -23.71430645 8.56240413
0.00005404 0.00033896 -0.00016753
1.11623640 -18.77083417 0.68916028
0.00026068 -0.00034247 0.00018476
-13.73945299 -5.22833901 12.29452694
-0.00023378 0.00033805 0.00000515
6.29403009 1.33251529 7.86440457
-0.00028615 0.00021145 0.00002802
-16.26795786 9.35227699 0.18776309
0.00011313 0.00039715 0.00039949
-8.83941502 2.11833405 -11.98404519
-0.00006421 -0.00004109 -0.00016473
4.10238931 16.21690103 -20.39862765
0.00034235 -0.00009068 0.00018324
-18.53845623 10.86059014 -15.34450324
0.00004096 0.00018374 -0.00010396
-8.47818543 -13.90892079 -4.80743881
-0.00025587 0.00006805 -0.00008707
6.29319757 1.43477877 -1.76345574
-0.00013050 -0.00006072 -0.00004636
0.48635898 3.43752582 -4.33378299
0.00033411 -0.00025210 0.00017162
-21.33769368 -3.72599335 -8.10048577
0.00009767 0.00006301 -0.00007718
23.16122451 8.68400571 -15.72737159
0.00023458 -0.00002612 0.00019083
23.15754192 -7.24695348 12.71371378
0.00005881 -0.00020806 0.00015788
-1.26970985 3.39811493 -11.56898637
-0.00012491 0.00023251 -0.00001542
19.23793547 4.64542498 5.14767665
-0.00007705 -0.00031588 0.00054527
22.36824416 -25.08252871 9.80432376
-0.00001582 0.00008945 0.00014102
2.08553521 11.61933335 -10.13484135
0.00022571 0.00026453 -0.00032717
-7.58033809 -1.77250915 22.24174357
-0.00020407 -0.00029365 -0.00013801
8.16048468 5.98413370 3.94016779
0.00010405 0.00013155 0.00039256
-3.82920772 32.12316469 25.41790001
-0.00045647 0.00000412 -0.00003774
0.18428604 -9.29429076 -22.73616613
-0.00035872 -0.00010546 -0.00024234
24.80499333 11.49973411 -23.64212528
-0.00018868 0.00041053 -0.00027375
25.13072521 8.53983751 -23.37371236
0.00008947 -0.00070193 0.00046105
-6.60037200 -3.49534534 -12.99853985
0.00017086 0.00069481 0.00023616
-3.91226227 -2.02245820 -13.71575141
-0.00032573 -0.00075828 -0.00098474
17.63325462 4.13075810 -1.74777120
0.00092988 0.00082963 -0.00028050
19.88135452 5.85874627 -0.70909973
-0.00020583 0.00043997 -0.00073092
-9.77511564 21.79110285 16.59715896
0.00127579 -0.00148508 -0.00188888
-9.34289928 24.06471160 14.69471334
0.00003413 -0.00030165 0.00099352
-17.31418544 6.16741427 12.05072002
0.00023094 -0.00050564 -0.00008364
-14.73611901 6.55826502 10.84193093
-0.00114864 -0.00037749 -0.00012097
18.12219284 -0.82235666 -10.00892839
-0.00044024 -0.00014577 -0.00019907
19.85630322 -0.20199903 -7.44607273
-0.00017336 -0.00070994 -0.00055848
-1.97620524 -2.70627707 -4.05918667
-0.00037843 -0.00053258 -0.00017995
-0.12268399 -2.52625765 -6.25093019
-0.00126924 -0.00012789 -0.00111139
-2.15155724 -17.20712033 -10.96470315
-0.00042275 -0.00013647 -0.00042115
-1.78581441 -14.70332771 -12.54423620
-0.00098049 -0.00017664 -0.00015284
9.42175053 -12.15661670 -5.30144616
0.00012944 0.00031088 0.00045547
11.34330264 -12.86464006 -3.53811191
-0.00049497 0.00025317 -0.00084707
-7.82265961 -11.89947490 -15.68429012
-0.00002214 -0.00019800 0.00069008
-8.18820706 -9.91244759 -18.04537877
0.00032168 0.00045721 0.00074368
-1.51736383 13.75750279 -19.88678969
0.00048020 0.00062772 -0.00067658
-3.62506182 12.83465086 -17.81898989
-0.00004786 0.00010607 -0.00006702
2.47785407 -19.77045789 3.73582574
0.00036891 -0.00023219 0.00018362
3.53263755 -20.56784749 6.33455275
0.00078392 -0.00043880 -0.00046086
-9.67643316 -1.16789108 -19.55333844
-0.00004045 -0.00073335 0.00071045
-12.04624086 -0.01930551 -20.70544351
0.00083896 -0.00044933 0.00029659
5.22419243 -32.84035754 9.76671097
0.00091518 0.00002001 -0.00068745
4.81037059 -30.37621202 11.11393490
0.00075620 -0.00027540 0.00036065
28.04810940 -21.50201427 12.55080595
0.00021712 -0.00110543 -0.00091896
28.01046445 -20.36304110 15.07108453
-0.00001586 -0.00062254 -0.00056479
-6.24753696 -1.88733052 6.77204383
-0.00065446 -0.00028656 -0.00063888
-5.57509200 -2.20723680 3.48459339
0.00008057 0.00153922 -0.00001567
-3.64699066 7.19295171 -4.79969792
0.00005727 0.00098277 -0.00044257
-3.15329650 8.49556906 -7.44214408
0.00104673 -0.00030673 -0.00052941
23.64516013 -8.38450469 6.63631153
0.00039589 -0.00089942 0.00100125
25.81408705 -6.77967011 7.71620015
-0.00082757 -0.00047721 -0.00027173
-4.97533441 -3.89567723 -0.15723176
-0.00015809 -0.00015800 0.00019605
-5.30915808 -5.84793102 1.94381605
0.00092147 -0.00115537 0.00065657
-10.77420513 15.65023003 2.06072728
0.00013106 -0.00078347 -0.00016483
-9.15506194 13.46585991 1.56743238
0.00000510 -0.00057751 0.00002107
-7.20817252 -5.41990681 16.82780143
0.00043232 0.00013626 -0.00016114
-9.62016569 -5.59928328 18.55243760
-0.00020566 -0.00016001 0.00064402
4.51891934 5.73277983 -5.43035663
0.00020557 -0.00128100 0.00037497
6.13420425 3.50202832 -4.10233576
-0.00056486 -0.00027565 -0.00000867
9.38878979 -6.15824567 22.13592778
-0.00044646 -0.00076779 0.00070945
9.71403211 -8.58280878 20.52828738
0.00039319 0.00007507 0.00121229
22.36412802 20.12487944 3.08732934
-0.00018682 -0.00098587 0.00031491
23.60151851 19.20996933 5.46886147
-0.00091287 0.00033885 -0.00005518
-13.43145856 -11.75056948 14.28945209
-0.00003919 0.00017548 0.00042617
-15.81506702 -13.54274822 14.20399853
0.00029399 -0.00051897 -0.00006089
8.03046650 -3.64100311 -5.81884794
-0.00069863 -0.00077117 -0.00005878
9.79484184 -1.16984456 -6.23508194
-0.00059228 -0.00014349 -0.00094344
-13.03250092 5.14194227 7.31046484
-0.00056365 -0.00052379 0.00002623
-11.26788172 4.24225699 9.60024439
-0.00096350 -0.00044068 0.00173876
-9.58246301 -19.12672673 -3.42824322
0.00096135 0.00066202 -0.00014758
-10.25066530 -19.76862800 -0.68641924
-0.00040924 0.00109450 0.00073172
-9.28753745 11.90779120 15.87483127
0.00067954 0.00005154 0.00051247
-8.54102424 10.98366395 13.15425402
-0.00102182 0.00071049 -0.00030597
-8.18423081 -13.46649919 -1.77328247
0.00080724 -0.00032345 -0.00013646
-7.14102449 -14.13407456 0.73451564
-0.00118042 0.00045861 0.00003250
-3.49192160 16.46808057 -9.44624507
-0.00063318 -0.00019832 0.00040555
-3.88534123 16.36759774 -6.58879343
-0.00015796 0.00044907 -0.00018887
5.08255702 0.01074140 3.50114862
-0.00104651 -0.00103979 -0.00018933
2.86526783 -1.79109263 3.33695879
0.00058755 -0.00045770 -0.00033795
-11.01649242 3.67169549 -7.23591097
0.00080485 0.00057213 0.00041805
-13.29736021 5.31143297 -6.31418835
-0.00027414 0.00095453 -0.00060639
0.97752351 -15.82558779 -5.84837473
-0.00106429 -0.00042433 -0.00088410
2.01642181 -13.91536027 -3.58587116
-0.00035098 -0.00020996 0.00032303
7.39749672 -11.66963983 2.23466176
0.00022131 -0.00026010 0.00153771
7.47202923 -11.20989684 5.27470056
0.00053448 0.00012882 -0.00003725
-13.69594754 16.42503778 -20.22680646
-0.00092596 -0.00080656 -0.00007457
-12.65529766 19.30508802 -20.71594571
0.00028150 -0.00019708 0.00010631
4.17894352 20.78402103 13.24940127
-0.00049109 -0.00029746 -0.00101632
7.07401140 20.29774536 13.09312963
0.00036300 0.00035663 0.00065438
-8.68315713 15.72381702 9.38061146
0.00005337 0.00062103 -0.00009584
-7.90944335 15.43372628 12.24316555
0.00002752 0.00086636 -0.00028885
-17.82338736 14.46326187 -7.78917234
-0.00023326 -0.00002466 -0.00126609
-18.11867982 15.27209000 -5.14685282
0.00032679 0.00051383 -0.00030713
-9.61186031 -16.10349308 10.01591916
-0.00032476 0.00118305 0.00046543
-6.58230987 -15.57802657 10.56435641
0.00014844 -0.00024880 -0.00015420
0.28134982 15.12236055 18.36033632
0.00000674 0.00035906 -0.00115877
-1.11410098 12.82456998 18.96878226
0.00006268 0.00065481 0.00068909
9.61637536 -43.27629597 2.13051126
0.00116592 -0.00093932 -0.00099348
9.65699333 -44.86747222 -0.42649286
0.00112370 -0.00040731 -0.00037008
11.37752545 -23.93729008 6.78081301
-0.00025565 0.00006042 0.00061974
10.27234810 -25.30972416 9.04540744
0.00005189 0.00012948 -0.00003119
-0.30736336 -19.94416859 1.27394507
0.00022978 0.00058054 -0.00024587
1.28861811 -19.37687885 -1.13227537
0.00032730 0.00025903 0.00006709
-14.83199969 -6.32522294 11.19326316
-0.00101574 -0.00044497 0.00061587
-11.99231665 -5.03229042 11.88297285
-0.00048528 -0.00002630 -0.00008747
5.70926500 0.11532158 9.16773316
-0.00045786 0.00076524 0.00095912
8.12519443 0.69098334 7.78603047
0.00088801 0.00031206 -0.00050347
-15.03387422 9.73441993 -1.17826973
0.00030537 0.00162392 -0.00027615
-17.81710871 9.45289497 -0.86217989
0.00009881 0.00100281 -0.00024869
-9.68412825 0.75187619 -12.83602483
0.00112094 -0.00015523 0.00027020
-7.33248210 2.03049157 -13.00351430
0.00051889 -0.00073279 0.00139906
4.86484212 17.81893511 -20.84515738
-0.00023262 0.00001964 0.00073253
5.49730117 14.99789379 -19.69345951
0.00034641 0.00084487 0.00002620
-20.24774735 10.31280100 -15.49686948
0.00092090 -0.00047853 -0.00098595
-17.96852262 9.50578018 -14.35913544
0.00039434 -0.00053434 0.00018800
-6.77626967 -14.29648535 -5.61078746
-0.00070936 -0.00011460 -0.00140732
-9.63720281 -15.37512920 -5.07640315
0.00051958 -0.00014079 0.00077255
6.87200340 0.17651018 -3.10252102
0.00044387 0.00058239 -0.00060355
5.30620258 0.52302629 -0.42687190
-0.00035819 -0.00133283 0.00017746
0.68496356 1.68894628 -4.88302322
-0.00068202 0.00029368 0.00017085
-1.34730869 3.64140486 -3.69698443
-0.00009268 -0.00041344 -0.00017462
-20.48408486 -5.41703080 -7.38704878
-0.00005989 0.00032243 -0.00120505
-22.66904830 -4.53290194 -9.15123720
0.00024987 -0.00049235 -0.00057944
22.42219148 9.86898213 -17.00356696
0.00172584 -0.00015450 0.00096255
24.36915286 7.54402469 -16.43679940
-0.00029798 -0.00025371 -0.00002800
24.15988718 -8.91327893 13.03427268
-0.00121979 -0.00067211 0.00025450
23.29512757 -7.10672789 10.90002670
0.00065283 0.00080371 -0.00013526
0.44703681 3.35879192 -10.81523540
-0.00092028 0.00004940 0.00151328
-2.31232926 2.31763917 -10.36240818
0.00006070 0.00066582 0.00036414
18.47845246 3.02789563 5.46755182
0.00040994 -0.00010062 -0.00082331
19.68708381 5.27291613 6.86697689
0.00026237 -0.00046268 0.00005369
22.35961595 -23.23443921 10.42700960
0.00043680 0.00027531 -0.00067084
22.74354604 -24.95579540 7.93338750
0.00075842 -0.00004684 0.00069928
0.74883252 10.85053205 -11.28674672
0.00113492 -0.00004269 0.00009651
2.14066780 10.78240758 -8.55683767
0.00018675 0.00130860 -0.00084299
-8.06394263 -2.45419222 20.59675702
0.00071724 0.00003605 0.00021139
-7.63283109 0.12920929 22.03050304
-0.00052945 0.00043136 -0.00003824
6.48701653 5.33198105 4.42653290
-0.00016119 -0.00031779 -0.00139364
8.02247164 7.07416740 2.49554162
0.00003563 -0.00029784 -0.00116177
-2.80134598 33.46045280 26.37716479
-0.00039782 0.00085616 -0.00019759
-3.95956776 30.67211373 26.45434084
0.00034184 -0.00079741 -0.00111987
1.82629602 -8.43570673 -22.08331973
0.00001591 -0.00074716 -0.00006436
-0.46753605 -8.47798240 -24.30194392
-0.00095607 0.00011651 -0.00015241