First atomset in PBE400 file s0002/md055.r
-3.50944230 -31.22746831 2.59999617
-0.00002522 0.00009082 -0.00035197
-0.51886830 6.62045659 3.27635079
-0.00004558 0.00001529 -0.00001627
17.81683857 0.59137770 1.55747585
-0.00010341 -0.00016554 0.00003473
-5.79050588 6.75462087 9.13572912
0.00022504 0.00005834 0.00027953
-17.31869185 2.16130608 4.87423059
0.00045833 0.00004798 0.00014675
16.03929644 -6.16424721 6.31679028
0.00042214 -0.00035882 0.00032523
1.42017278 4.32431468 -0.92387409
-0.00003876 0.00024604 -0.00029389
-3.93166001 -1.64210007 -10.12279191
0.00004162 -0.00030654 -0.00009201
10.76625451 9.10807551 -3.91459585
0.00001085 0.00019543 0.00000787
-17.89044939 -18.44924317 -5.78215657
-0.00009087 -0.00015842 -0.00004849
16.87238401 -6.39875774 -1.95022119
-0.00017154 0.00003435 0.00010747
-2.23808625 14.12922078 12.38402011
-0.00016754 -0.00000446 0.00058843
19.42299299 -13.07940305 5.91788232
0.00005575 0.00043502 0.00003468
-6.68677855 0.33755638 -6.08349654
-0.00017391 -0.00016390 -0.00038605
-8.41837962 9.68620596 0.03816949
-0.00022379 -0.00024902 -0.00015122
-4.45529572 -19.01658465 -8.11428971
0.00014546 -0.00014798 -0.00007276
6.76879393 -3.18581776 -1.92219044
0.00034911 -0.00041008 0.00029942
4.61321908 14.79052631 -4.96882459
-0.00014663 -0.00013071 0.00034864
-11.27477323 -7.21489662 -0.93651615
-0.00005742 0.00033887 -0.00022782
-18.64751621 -13.37591314 2.97266683
0.00009765 0.00045921 0.00016491
10.09488704 5.63726368 2.81645872
-0.00038457 0.00033064 0.00021278
13.77574446 -19.60262912 7.88713659
-0.00009879 0.00016183 -0.00041061
-8.83695691 4.60825776 0.12607266
-0.00027151 -0.00001378 0.00004908
-0.50039065 20.96760880 -29.59016252
0.00025422 -0.00042394 0.00041729
-12.59066377 -22.16647407 -12.73015413
0.00009339 0.00013546 0.00028520
3.10690333 -13.83530623 -6.04945680
0.00002936 -0.00014969 0.00010816
-10.14256680 3.63850959 19.20066892
0.00006808 0.00014265 -0.00010284
1.56045824 16.77650695 -8.40347964
-0.00011150 -0.00039044 0.00002080
-10.04141352 -1.51495024 4.26540377
0.00003224 -0.00023842 0.00010767
0.02252876 -3.97983677 1.65247842
-0.00012980 0.00034627 -0.00027472
12.61411301 -1.38397067 -8.08745903
-0.00002403 0.00003298 -0.00009845
-1.06936562 6.65991658 -4.65035218
0.00003957 0.00018377 -0.00011835
-0.08008023 10.96139890 9.26820606
-0.00027229 -0.00002451 -0.00031167
0.33937372 12.11951585 -22.60774217
-0.00009212 0.00031549 -0.00002983
-15.75429089 13.55830086 1.28706644
0.00022703 -0.00004276 0.00022815
9.42196577 14.26718897 -4.98590656
-0.00003063 -0.00002792 0.00001830
2.26632466 1.34720051 -7.75551991
-0.00014037 0.00008334 -0.00027564
-14.52475486 -12.11920538 9.96991691
0.00001406 -0.00001699 0.00018609
-11.68849514 -25.72156583 23.29160595
-0.00026690 -0.00026066 0.00013944
16.26709467 -10.55474526 -8.15389723
0.00017492 -0.00019967 -0.00052828
7.00158331 31.32900040 22.48369883
-0.00015840 0.00005419 0.00005579
10.61438503 7.77428982 -8.68042147
0.00025318 0.00006157 0.00004573
3.32311685 -23.06604113 10.16332773
-0.00020596 0.00030140 0.00001879
-4.37883420 -2.14169075 -2.27404944
0.00016400 0.00006919 -0.00013504
-11.61774288 -14.67646717 6.56977737
-0.00010398 -0.00025875 0.00003025
3.81117565 16.31793910 -0.25919015
-0.00005510 0.00011465 0.00000545
-14.59638128 16.69165236 10.97933660
-0.00000014 -0.00014423 0.00001308
-0.71263645 3.89014492 11.32845358
0.00036441 0.00001480 -0.00025004
-3.66965647 10.83471251 -2.15956858
-0.00019692 -0.00019034 -0.00027113
-0.09106570 -2.27651023 -17.00090693
-0.00000335 0.00018899 0.00009854
15.05528195 -11.20296449 4.38810589
0.00020916 0.00013958 -0.00010213
10.45655459 -3.43893398 7.66877183
0.00006626 -0.00006203 -0.00006937
8.13021262 0.75950782 18.42971280
0.00023273 0.00010055 0.00005399
12.81512524 16.76230643 -8.22824615
0.00010197 -0.00015129 0.00051678
4.87466810 -5.39550291 6.46663677
-0.00020366 0.00002986 -0.00022444
3.16843916 -0.07792989 1.00098117
-0.00008148 0.00000541 0.00010374
-2.93520344 2.28183510 5.58183335
0.00013492 0.00005636 -0.00019673
-16.27855026 -19.02253132 -11.11547268
0.00054166 0.00016402 -0.00028406
4.77027884 -4.21545162 11.85325042
-0.00003104 -0.00003049 0.00006513
4.50924039 13.05134214 -16.17719152
0.00019560 -0.00007595 -0.00037280
-3.33807058 -5.22959082 -13.65039970
-0.00006307 0.00010422 0.00016280
2.80007191 7.48296095 12.63890703
0.00033093 0.00025187 0.00027210
15.46529627 7.94482420 -9.98644372
-0.00029106 0.00013173 0.00010635
-19.80858143 6.02259363 5.95282384
-0.00019373 -0.00017717 0.00010799
-2.58572318 -32.88312401 2.68898860
-0.00028152 -0.00032176 -0.00020939
-4.80135696 -30.89340960 3.89520329
0.00007863 0.00018825 -0.00058747
-1.62011724 8.08118987 3.30483564
-0.00033391 -0.00034954 -0.00004835
0.86974424 6.64855541 4.39159667
-0.00000304 -0.00037816 -0.00043578
18.37865941 0.70347584 3.44104255
-0.00035907 -0.00047128 0.00034200
16.82891445 2.20631487 1.21716010
-0.00010305 -0.00041713 0.00013123
-4.23410701 6.26462195 10.02499496
0.00121081 0.00029171 0.00021733
-7.04510527 7.45416999 10.39529523
-0.00018443 -0.00002355 -0.00189978
-18.36546255 1.58458940 3.48702442
-0.00012879 0.00055656 -0.00078871
-15.73478570 2.80584519 4.20087296
-0.00067017 -0.00085041 -0.00081010
16.62630657 -5.95173762 8.05374722
-0.00022513 -0.00028543 0.00021849
14.95270028 -4.74957351 5.85631798
-0.00068480 -0.00042439 -0.00033252
0.73938748 4.89043195 0.78197124
0.00015855 0.00009629 0.00139763
0.48424151 5.40808877 -2.17302065
0.00043104 -0.00047000 0.00013064
-5.28232083 -1.31228385 -8.88122481
0.00004980 -0.00038061 0.00017281
-2.43518613 -1.83233927 -9.00548023
0.00136806 -0.00020209 -0.00039816
11.00377542 8.46520753 -5.63506813
-0.00068560 -0.00049210 -0.00024173
12.44345864 9.13813595 -3.07527459
-0.00070934 0.00076094 -0.00020180
-16.58169573 -19.70373729 -5.49659644
0.00010212 -0.00048367 0.00088680
-18.36691875 -18.06178469 -4.01112956
-0.00023469 0.00060534 0.00100834
17.88637929 -6.99186715 -0.48509479
0.00021389 -0.00064386 0.00028306
14.91558839 -6.55034960 -1.63533416
0.00013711 0.00025497 -0.00005901
-0.90784356 14.88168061 13.26350654
-0.00034362 -0.00080897 -0.00145367
-2.53464051 15.58204024 11.23559223
-0.00039827 -0.00004227 0.00023735
18.62196058 -14.53432793 6.61780171
-0.00089636 0.00057152 0.00061856
20.56293270 -12.56718669 7.39477230
0.00052982 0.00030618 -0.00021606
-5.78592877 -0.46074268 -4.57558953
0.00025966 -0.00046005 0.00065499
-5.85578460 1.83420652 -6.84748462
-0.00097142 0.00037756 -0.00051327
-6.80442487 10.11839379 -0.49718761
0.00017007 0.00065886 -0.00094593
-8.73220835 10.64006870 1.64393726
-0.00062023 -0.00104229 -0.00019010
-2.84060867 -18.67482791 -7.24749430
0.00003221 0.00011843 0.00148510
-3.66205248 -19.89436760 -9.69924996
-0.00064333 -0.00038962 -0.00027027
8.45011746 -3.29874231 -1.27821607
0.00017858 -0.00056681 -0.00098055
6.00238505 -4.93280550 -2.03650965
0.00080568 -0.00046932 0.00060457
3.93567687 15.51928429 -3.43257681
-0.00063851 -0.00023216 0.00062761
6.55510462 14.60332857 -4.61935480
-0.00012178 0.00031930 -0.00061227
-12.02611461 -8.01645359 -2.49529560
-0.00032304 0.00029162 -0.00037257
-11.99473764 -5.48406719 -0.65495788
0.00114072 -0.00076579 0.00042009
-18.95052679 -12.14665083 4.46998561
-0.00026630 0.00028835 0.00004232
-18.74867176 -14.99218320 3.72539443
0.00026771 0.00070099 -0.00049377
9.18673047 6.49929814 1.42181837
-0.00042079 -0.00066144 -0.00018166
11.73272197 4.95484421 2.05524784
-0.00033120 0.00029173 0.00011932
15.46104418 -19.04750581 8.49625805
0.00050810 0.00076555 0.00036611
13.01281547 -17.88674031 7.26380870
0.00045947 -0.00010784 -0.00033515
-8.58118491 6.36579195 0.61433290
-0.00085401 -0.00006688 0.00034651
-9.44640879 4.84528468 -1.77851719
0.00062606 -0.00020440 0.00044170
-1.69126476 21.17255463 -28.19734025
-0.00054053 0.00055599 -0.00091364
0.55057999 22.46174423 -29.59197662
0.00020218 0.00110105 0.00054316
-13.93273426 -21.17965694 -12.02304923
-0.00045645 -0.00052085 -0.00020952
-11.74484682 -21.19712958 -13.97416989
0.00020517 -0.00001307 -0.00019445
4.62331641 -14.62536868 -5.55897843
-0.00049176 0.00021386 0.00029901
3.25108846 -11.94433995 -6.01107342
-0.00039899 -0.00024861 0.00081086
-11.83200064 2.96058829 18.74163084
-0.00060648 0.00026127 0.00026421
-8.81909337 2.44437629 18.85777734
0.00009471 -0.00022384 0.00053420
2.94473425 15.80183180 -7.33607289
-0.00038547 0.00021385 -0.00065627
0.78844505 18.11116542 -7.24615206
-0.00013313 -0.00049127 0.00121009
-11.13014322 -2.42162696 5.67685022
0.00022342 -0.00065940 0.00006129
-9.16314585 -0.19378470 5.25990253
0.00061251 0.00026788 -0.00040738
0.76485058 -2.35288066 1.13033291
-0.00024122 0.00052419 0.00078127
-1.63174737 -4.16469572 0.84653341
0.00079855 0.00075206 0.00070939
14.21436829 -0.74583429 -7.30560885
-0.00044861 -0.00009712 -0.00067462
12.14616151 -0.49825037 -9.66608485
0.00007023 0.00037237 0.00078691
-2.22580775 7.51476361 -3.57678033
-0.00029764 -0.00123986 0.00021643
0.35835594 7.83156072 -5.00449863
-0.00077513 -0.00022417 -0.00016360
-1.01082195 12.11998152 10.67568697
-0.00064005 -0.00055279 0.00020419
1.53607735 11.70855935 8.60443471
-0.00050937 0.00054004 0.00037535
1.94099877 11.24406580 -22.35298603
-0.00000338 -0.00093303 0.00010740
0.89499273 13.49644304 -23.58634689
0.00087961 0.00002818 0.00002969
-15.90657963 11.70082733 1.51572416
-0.00049182 -0.00003109 -0.00043301
-13.95750646 13.91835665 0.82628366
-0.00014217 -0.00028610 -0.00064582
10.58936607 15.22839065 -5.98394173
0.00079162 0.00004709 0.00020423
9.72293394 12.45164383 -4.71105950
-0.00035019 0.00009223 0.00020967
3.01376494 2.98221735 -7.27643315
-0.00028619 -0.00026434 -0.00024672
1.67182433 1.20960588 -9.49082056
-0.00026747 0.00073137 -0.00042913
-13.56765104 -12.74357001 8.41637347
0.00035542 -0.00029636 -0.00080264
-14.17917100 -13.52153442 11.10066689
-0.00044208 0.00111319 0.00063292
-10.28076671 -25.64084771 22.20131883
0.00024239 0.00068702 0.00060374
-10.96578797 -25.45520325 24.98591301
0.00036883 -0.00023066 0.00026539
15.07272986 -9.22855174 -8.01744187
0.00125536 -0.00199771 0.00046434
17.83052670 -10.10557265 -9.00346793
-0.00089543 0.00013945 0.00079755
8.24480891 32.09432227 21.39343055
0.00020578 0.00021932 -0.00007905
5.84621888 32.63378456 23.24531099
0.00079776 0.00001168 -0.00067818
9.70119082 6.37856741 -9.80702775
-0.00119053 0.00016506 0.00027515
12.37725850 7.24598684 -9.12148378
-0.00024511 -0.00006610 -0.00035863
2.55644223 -24.46215403 9.00132207
-0.00000435 0.00028490 0.00025958
4.94356775 -22.24646665 9.77243854
0.00097629 -0.00006405 -0.00072397
-4.28153429 -0.83948610 -0.78464763
-0.00067766 0.00053951 0.00012053
-5.43400253 -3.78301547 -1.88963115
-0.00053709 0.00042261 -0.00079200
-10.14719723 -13.70330482 5.91209865
-0.00036103 -0.00004704 0.00002442
-12.14555578 -15.64518579 5.04391151
-0.00001848 0.00034996 -0.00097943
2.58410019 17.35388034 0.85679426
-0.00000278 0.00018064 -0.00059905
5.31967438 15.80514737 0.77214025
0.00064760 -0.00130415 0.00063696
-16.29295613 17.47980084 11.46529839
0.00026904 -0.00023768 -0.00012406
-14.47377568 14.91788201 11.56918375
-0.00038916 -0.00140346 0.00034269
-0.02657641 3.30601559 9.70429889
-0.00099729 0.00113047 -0.00051864
0.41143941 5.15314576 12.16229162
-0.00029350 0.00032855 -0.00041617
-3.82081966 12.29950347 -3.23573720
0.00117508 -0.00008740 -0.00006477
-2.48489546 11.46144761 -0.78178872
0.00016765 -0.00003252 0.00068055
-0.23888462 -3.10068940 -18.59657577
-0.00025841 0.00103278 0.00072917
-1.11134249 -0.76667676 -17.31182773
0.00077832 -0.00023030 0.00083436
15.03223548 -9.48485187 5.30318725
-0.00104074 0.00036880 0.00051294
16.78752730 -11.79798408 4.88847287
0.00042469 -0.00077895 -0.00022440
10.34553602 -4.83201617 8.90638979
-0.00036406 -0.00057506 0.00024341
10.26277988 -1.83394301 8.62168266
0.00042966 0.00039075 0.00037658
7.26997010 -0.59493374 19.29547341
-0.00063887 -0.00035724 0.00026749
8.99304329 0.11765615 16.95477135
0.00074091 -0.00018024 -0.00040770
13.03910608 18.66840106 -8.30067417
0.00007065 0.00060400 -0.00026649
11.47240514 16.57568474 -9.49282040
-0.00008734 -0.00001444 -0.00015692
6.46993220 -4.68954694 5.96273091
-0.00129851 0.00012731 -0.00046504
4.69127748 -4.80034908 8.25545291
-0.00085469 0.00106482 0.00027129
2.94091022 1.36374972 -0.15515597
0.00134211 -0.00009771 0.00077237
4.71252241 -1.01439878 0.24609977
-0.00010319 -0.00002435 -0.00037556
-2.07950924 3.35379894 4.18693147
-0.00021540 -0.00004971 -0.00028179
-3.85019623 3.53767069 6.68292898
0.00006177 -0.00040252 0.00042552
-16.96025487 -19.63872177 -9.47736065
0.00087578 0.00070027 0.00063891
-17.75854600 -18.05459359 -11.88856191
0.00062535 -0.00025451 -0.00034134
3.44839681 -5.20169025 12.80269385
-0.00107812 -0.00023937 -0.00024737
4.41665376 -2.40878334 12.01373454
-0.00018992 -0.00000078 0.00006925
6.14300537 12.77962898 -15.43106486
0.00042390 -0.00079416 0.00041614
4.57796339 14.95780439 -16.57972891
-0.00045547 0.00104012 -0.00105175
-3.44299352 -3.55340717 -12.76513889
-0.00039331 -0.00082298 0.00043491
-2.10651438 -4.84310092 -15.13764098
0.00045919 -0.00032555 0.00002910
1.83902751 8.99394054 11.89551240
-0.00014921 0.00047133 -0.00013576
3.15187075 8.23790148 14.44120386
0.00040224 0.00085932 -0.00001249
15.69202836 9.55283798 -9.22382721
-0.00012010 -0.00038320 -0.00110072
16.76776464 7.10970009 -8.94343633
0.00018669 -0.00010796 -0.00018741
-19.35082758 6.22822266 7.69300102
0.00093154 0.00011029 -0.00097523
-18.88338053 4.43614281 5.37021635
-0.00001045 0.00000066 0.00013355