First atomset in PBE400 file s0027/md082.r
-8.66716720 27.30999050 -11.46135924
-0.00009860 -0.00030447 -0.00017634
9.44036705 -23.38294370 11.08432722
0.00017104 -0.00011167 0.00027825
-11.59071338 -4.01696596 8.04579696
0.00027791 -0.00001937 -0.00009008
-4.53871358 -6.49722176 -7.28117105
0.00009419 -0.00007747 0.00017872
13.66806161 -4.47575630 0.34764569
0.00024084 -0.00000396 -0.00041444
-8.53058800 10.36195576 -2.56764603
-0.00031543 -0.00027702 0.00027268
-18.89239057 -3.51012144 -1.48888130
-0.00005429 0.00047096 -0.00031204
9.90356082 -16.15872655 12.37906617
0.00010282 0.00008844 0.00015422
-3.60193257 5.59616336 -13.76004177
-0.00001224 0.00006044 0.00028762
5.18859551 -9.15410714 -11.27876776
0.00018166 0.00032662 -0.00012678
-15.54457578 20.30074021 14.97307877
0.00028102 -0.00007847 0.00006053
-14.88066638 -7.72006892 -26.64279905
-0.00034480 -0.00042289 -0.00024096
21.00535110 5.26791151 25.28868394
0.00040551 -0.00003048 0.00027560
1.87049918 0.70107188 4.06187263
0.00019249 -0.00010251 -0.00011849
-8.87416300 16.05152591 -3.72540098
-0.00025812 -0.00039600 -0.00014579
8.26533986 -12.24866986 -8.45812230
-0.00018726 0.00025235 -0.00001964
-2.54369730 22.15770752 4.81741380
0.00015137 -0.00007769 0.00014230
-2.75467274 -22.92282416 15.95150246
-0.00008810 0.00013730 0.00005855
9.84739009 6.11605278 7.61558209
0.00031386 0.00002164 0.00002083
26.52669174 9.10311609 23.57554024
-0.00026064 -0.00006230 -0.00003579
-2.83287685 -10.50993156 13.67221276
-0.00004918 0.00015900 -0.00022868
13.53617400 -11.42388091 -13.95356987
0.00004809 0.00010169 0.00013333
4.58412861 -9.57927277 1.21331666
0.00004397 0.00021728 0.00033720
6.67800925 3.24542560 -6.86568695
0.00002647 -0.00016533 -0.00028572
-9.87515680 2.75868038 1.79495212
-0.00016496 -0.00032721 0.00001631
-15.88306497 11.54223936 5.35918336
0.00027805 -0.00011495 -0.00008625
18.53925675 -12.80149213 9.30621896
0.00001774 0.00044253 -0.00034154
-5.70280695 2.18256926 -17.08301789
0.00015986 -0.00024303 -0.00021336
-1.01615391 12.60446419 -2.08519231
-0.00002760 -0.00019633 -0.00015945
0.82409973 -1.15234091 -11.15320108
-0.00012160 0.00011192 -0.00016793
-11.22670431 -16.37894310 3.46450187
-0.00022497 0.00030419 -0.00012224
8.86269177 1.96600850 -1.00103871
-0.00023051 0.00006981 -0.00016921
1.32691800 -12.40688235 11.74969305
0.00007951 -0.00015095 -0.00026938
-4.11432269 19.02604040 0.21594048
0.00000870 -0.00025769 0.00017271
10.88458379 -7.13116029 -8.24584790
0.00005975 -0.00003603 0.00031804
-8.72757756 -7.01880777 11.89599419
-0.00015076 0.00013666 0.00039733
9.55273960 -0.73963056 4.05746023
-0.00010039 -0.00028329 0.00003862
2.26891483 -12.02753192 -17.23090063
0.00000748 0.00023017 0.00005370
-8.17166092 -14.92514657 -9.72192947
0.00007091 0.00015614 -0.00014464
2.77531651 5.75517226 19.44736555
0.00017210 -0.00009172 -0.00008099
-3.50605069 14.48465813 25.72612392
-0.00042448 -0.00016601 -0.00016861
-12.25673942 -8.78387670 1.99877821
-0.00021651 -0.00006969 0.00012343
3.57587390 -5.22211591 -8.27409675
-0.00038047 0.00002903 0.00026286
-5.91997509 26.35387955 -1.06158233
-0.00002369 0.00014995 0.00023259
-32.44032988 3.31397819 -5.78410728
-0.00010755 0.00001941 -0.00000153
2.39660571 -22.45060700 -24.28877777
-0.00026184 -0.00018829 0.00036855
8.60807500 7.35019934 22.92910086
-0.00033061 0.00018163 0.00039663
-2.82405842 -0.46189588 -2.42260792
-0.00007065 -0.00003858 -0.00045215
-15.13651923 -7.57642857 8.40578082
0.00016522 0.00016624 0.00000192
19.17071463 5.81438409 -8.19884206
-0.00010989 0.00010774 0.00001395
0.03076773 -5.99198587 -3.96456119
0.00017010 -0.00018264 -0.00019764
28.48787100 4.71979522 7.00411847
-0.00014467 0.00000759 0.00033827
0.92768766 6.72895479 -9.07906979
0.00024614 -0.00007396 -0.00007025
-23.39515984 6.69612306 6.54181445
0.00015217 0.00032697 0.00013745
0.48974400 16.02717252 6.07906930
0.00024089 -0.00033674 -0.00017704
-2.23204403 -4.05958812 -14.45698236
0.00024836 0.00023235 -0.00020189
-11.61855300 7.82835140 18.36224989
0.00010068 -0.00039334 0.00028257
-4.17630117 -13.35899004 -5.71186425
-0.00013346 0.00009118 0.00003655
3.59655250 2.89053954 -11.44748677
-0.00004860 0.00004868 0.00028460
4.01033276 -4.16439306 4.77083994
-0.00030192 -0.00022687 -0.00013325
15.55173617 11.35955824 3.14482489
-0.00023531 -0.00003718 -0.00026656
-30.72587962 21.02255699 -8.39846134
0.00012371 0.00032404 0.00028260
-12.08254088 22.50251453 -5.45097401
0.00066632 0.00012300 0.00010844
-6.97735319 -2.18303370 -13.64214287
-0.00017484 0.00004628 -0.00005047
-10.13157765 26.29222506 -12.06515450
-0.00059254 0.00009763 -0.00008587
-9.39554075 29.02741640 -11.29370548
-0.00090699 -0.00077010 -0.00047274
8.03888951 -22.76372691 10.01942655
0.00133580 -0.00007126 -0.00118681
8.63659659 -24.50934773 12.37359441
0.00091273 -0.00019843 -0.00000706
-12.20272283 -2.68836619 9.07606097
-0.00021739 0.00012546 0.00037995
-12.87872186 -5.35761263 8.12234485
0.00035336 0.00049599 0.00075349
-4.04996160 -8.19873267 -8.13163033
0.00066170 0.00088993 -0.00066758
-3.09868399 -6.25456634 -6.13008143
-0.00065975 0.00006213 -0.00070101
15.42097493 -4.13145131 0.80855074
0.00011970 -0.00070338 0.00004319
13.98482870 -5.03174693 -1.49079721
-0.00038689 -0.00035315 0.00061699
-9.67781951 9.28967508 -3.66836691
0.00028846 -0.00095132 -0.00072610
-8.99324594 12.30893781 -2.98015549
-0.00190835 -0.00037354 0.00055012
-17.49661621 -4.46301744 -2.17390692
-0.00066147 -0.00092342 0.00033495
-20.45190615 -4.14011888 -2.21204989
0.00018253 0.00021551 0.00043329
10.05820776 -16.61513197 10.42772027
0.00115831 -0.00103560 0.00121443
8.97571747 -17.46201356 13.32840191
0.00156224 0.00024988 -0.00029841
-4.42454892 4.99191695 -12.20112154
-0.00046412 -0.00009533 -0.00034938
-4.63972657 4.54993458 -14.90583774
-0.00093178 0.00179858 -0.00020114
6.17341214 -10.48709837 -10.30335388
0.00039717 -0.00054789 0.00027344
3.63130637 -10.08962271 -11.71499141
-0.00070318 -0.00094225 -0.00083713
-17.26272727 19.36232257 15.18817503
-0.00069524 -0.00012727 0.00011769
-14.80702028 21.31153478 16.40089375
0.00081834 0.00095156 -0.00070889
-13.58433420 -7.99476347 -25.31627177
0.00034933 0.00051278 0.00001708
-14.03884086 -7.67526208 -28.39690667
0.00004367 0.00013305 0.00014202
21.61375814 5.65631246 27.00065736
0.00036135 0.00074112 -0.00090675
22.07787425 3.91022582 24.81415187
-0.00030763 0.00106203 0.00103027
0.14060037 0.00854687 4.53847980
0.00073580 -0.00040316 0.00055065
2.35773692 2.21709585 5.19801800
0.00037230 0.00055932 -0.00009492
-7.41656640 16.50789047 -4.94159788
0.00064975 0.00156058 -0.00017214
-10.49075684 16.30044063 -4.61976011
-0.00084078 0.00018973 0.00021077
8.72847180 -13.38752168 -9.82336826
0.00005780 0.00014442 0.00052033
9.29076456 -10.74349784 -8.52818428
0.00050519 0.00003991 -0.00011260
-3.53653685 23.54568863 5.32422539
-0.00037746 0.00121634 -0.00065373
-2.68426473 21.06351849 6.34655487
-0.00017972 0.00020827 -0.00025899
-2.37546403 -21.07781191 15.82958441
0.00022218 0.00022626 -0.00001694
-4.44846779 -23.14741637 15.18692094
0.00042321 -0.00000463 -0.00021963
10.88703892 6.56830255 5.96115624
0.00097235 0.00056375 0.00018916
7.93865679 6.12360789 7.22645023
0.00014419 0.00054793 0.00020396
28.18092790 8.38479879 23.28633736
0.00033206 0.00033022 0.00089961
27.01596243 10.85584374 23.88688162
0.00008776 -0.00004342 -0.00066537
-3.95542124 -11.05079684 12.27424653
-0.00027324 -0.00005900 0.00008020
-3.00175900 -11.64985281 15.05672098
0.00002997 -0.00011797 0.00001025
13.24101165 -13.07161143 -13.28848045
0.00071633 0.00129920 0.00008763
11.74980095 -10.61518437 -14.26438063
-0.00055754 -0.00100164 -0.00065640
3.16213787 -8.47278528 1.15970622
0.00019312 0.00029292 -0.00068916
5.89829075 -8.45189102 0.32700667
0.00037494 0.00033691 0.00015478
7.43800535 1.98382669 -5.77375862
0.00004811 -0.00074046 -0.00005673
5.98933769 4.32048896 -5.69048691
-0.00043464 -0.00024936 -0.00020072
-11.16963588 2.34416702 0.52543533
0.00012686 0.00055719 -0.00030503
-8.32282902 2.35952652 0.57539016
-0.00026752 0.00000813 0.00111322
-15.18268838 9.98374294 5.75780382
-0.00121664 -0.00117874 0.00037658
-15.91410521 11.65587242 3.42786622
0.00004632 0.00024950 -0.00043525
18.82614032 -14.67913367 9.58461589
0.00148117 -0.00053860 -0.00035758
16.87744386 -12.63526230 8.52469457
-0.00125058 0.00053511 0.00018575
-6.47618841 0.87887289 -15.90315253
0.00066687 -0.00009203 -0.00001500
-6.88401446 2.62329193 -18.46085584
0.00028105 -0.00016577 -0.00015943
-2.05700439 13.08123326 -0.50844483
-0.00033723 -0.00091367 0.00036557
0.31275914 11.48532295 -1.51218253
0.00026111 -0.00078155 0.00114524
-0.46235562 -0.82110339 -9.83184132
0.00035932 -0.00056308 0.00045602
-0.19725619 -2.00039269 -12.40760091
-0.00003895 0.00063709 -0.00055701
-9.79159806 -15.43492134 4.19296975
0.00076547 -0.00052588 0.00012845
-10.52734768 -17.68129300 2.43020640
-0.00034663 -0.00028092 0.00016513
8.45413813 3.67171343 -0.49441286
-0.00050015 0.00036321 0.00021276
8.84177484 1.12309015 0.67054884
0.00023618 -0.00096262 -0.00021119
1.52589650 -13.79966525 13.01438317
-0.00039734 -0.00015448 0.00057116
-0.39175137 -11.59342497 12.14562054
-0.00046013 -0.00180914 0.00114298
-3.79278554 20.18610838 -1.04170843
-0.00037722 -0.00034983 -0.00120080
-3.81767525 20.04801559 1.91263469
-0.00021562 -0.00030275 0.00031224
12.30616064 -7.14095231 -9.55043213
0.00070639 0.00015877 -0.00014225
9.81128812 -5.56953391 -8.63472255
-0.00116897 -0.00014126 0.00098625
-9.16748670 -5.88046901 10.52175893
-0.00033278 -0.00063010 0.00030052
-8.64186175 -8.71492620 10.87514710
0.00047979 0.00049097 -0.00010324
9.86992688 0.46955048 5.51686793
-0.00032810 -0.00002646 0.00014646
10.83589655 -2.12544291 4.48984803
-0.00056317 -0.00040295 -0.00030728
2.87715481 -12.59761521 -15.51289785
-0.00001640 0.00029324 0.00048128
3.62066177 -12.36735143 -18.49869076
-0.00079897 0.00064428 0.00012378
-6.94949866 -16.27608633 -9.10702923
0.00054703 0.00032410 -0.00003733
-7.09018136 -13.84835735 -10.71105711
-0.00045793 -0.00081812 -0.00069594
2.62243097 6.96007792 20.81708005
0.00105144 -0.00098141 0.00020388
2.40184438 4.01336418 20.23562565
0.00168695 -0.00045953 -0.00018256
-2.24664640 14.75627513 27.06621581
-0.00094977 -0.00010616 -0.00094345
-3.73603552 16.08647058 24.80875620
0.00074527 0.00012993 0.00090786
-10.76058696 -9.81563517 2.73490207
-0.00044176 -0.00000746 -0.00067235
-11.44007191 -6.98054205 1.99392067
0.00014147 0.00066395 -0.00058708
2.43825766 -4.06570025 -9.21797914
0.00081448 -0.00060120 0.00027052
3.87238277 -6.55827071 -9.58478282
0.00076516 -0.00053441 -0.00044399
-4.56897393 25.14621990 -1.66071120
-0.00018556 -0.00075086 0.00091672
-5.07104693 27.67903404 -0.17230985
-0.00041132 0.00071469 0.00015820
-31.16438472 3.34201051 -4.43644745
-0.00029825 -0.00099647 -0.00033885
-31.73399716 3.53180568 -7.52053890
0.00034193 -0.00143960 -0.00006667
3.89602888 -23.76238810 -24.36145399
-0.00047251 0.00003838 -0.00025114
2.41799097 -22.08976407 -22.55080524
-0.00011822 -0.00023814 0.00022404
10.10026739 7.64778559 23.95586835
0.00019900 -0.00042486 0.00019253
9.28598162 7.44006133 21.18028805
-0.00165332 0.00086879 0.00081349
-1.06430066 -0.30979022 -1.88630015
0.00026193 0.00003599 -0.00005577
-2.63105462 -0.19913060 -4.35051328
-0.00026412 0.00002322 -0.00024173
-16.33652910 -8.25428542 9.64778940
0.00037627 -0.00008492 -0.00019021
-15.28555092 -8.75486984 6.93793129
-0.00096965 0.00025517 -0.00136402
20.73951054 6.14609683 -9.20699051
-0.00016481 -0.00082357 0.00061743
19.42695796 7.32302358 -6.95228361
-0.00014570 0.00027440 0.00022534
1.29105101 -6.33125249 -5.30303148
0.00015212 0.00109790 -0.00067532
-0.04791532 -7.66133225 -3.14235030
-0.00036717 0.00080417 0.00048272
28.24344372 3.93022202 8.76437432
-0.00056860 -0.00014091 -0.00039145
27.05642515 5.86814680 6.70195746
0.00031986 0.00025386 0.00005612
1.91368629 5.32937193 -9.85204314
0.00002601 0.00053299 -0.00023527
1.67615211 6.88520789 -7.21809763
-0.00039260 0.00069690 -0.00023245
-24.31878015 6.49736350 8.11551070
0.00037353 -0.00060216 -0.00015759
-23.17013960 8.39879464 5.89825616
-0.00099491 -0.00030242 -0.00002562
1.52811340 14.45294429 6.27640842
-0.00006016 0.00091601 0.00038315
1.67946902 17.53420691 5.43723671
-0.00016033 0.00111583 -0.00063751
-3.79627916 -4.32479875 -13.53137658
-0.00069969 0.00050213 0.00017832
-1.37890595 -5.62697590 -15.22052154
-0.00024086 0.00051068 0.00015498
-11.68033564 8.52681785 16.66358223
0.00027779 0.00014139 -0.00074889
-11.26095937 6.00969631 18.04166296
-0.00017358 -0.00030879 -0.00017055
-2.88634841 -12.94885754 -4.41644477
-0.00093790 0.00048970 -0.00024231
-5.78750474 -13.39800416 -4.51086748
-0.00013892 -0.00023777 0.00066246
4.62250130 2.77039446 -9.97840293
0.00051089 0.00078799 -0.00034858
2.41036765 1.38097295 -11.41636365
0.00106858 -0.00027012 -0.00198750
3.21760055 -2.51469477 4.61483436
0.00114029 0.00059242 -0.00013102
5.73705401 -3.71021480 5.34185031
-0.00045418 -0.00065706 0.00008846
17.02074465 12.54403197 2.89398716
0.00092503 0.00044262 0.00035718
15.46906759 10.68698206 1.46060949
0.00059494 -0.00061251 0.00036647
-30.00112930 19.31830048 -8.03539655
0.00088782 0.00035952 -0.00010378
-32.20872216 20.94620356 -7.32049800
-0.00083845 0.00086542 -0.00103355
-10.84669467 23.98610245 -5.34631002
0.00036731 0.00012111 0.00031942
-12.18164767 22.04546704 -3.62748140
0.00028675 0.00085386 -0.00015366
-7.21198982 -1.95202704 -11.78088528
0.00043765 0.00064851 -0.00093464
-8.55821289 -2.81052041 -14.41720521
-0.00061275 0.00028080 0.00125377