First atomset in PBE400 file s0011/md004.r
-2.74971861 -4.68195284 -9.03763584
0.00036202 -0.00000085 0.00000682
9.00633087 9.63683047 8.36555479
0.00002089 -0.00043919 -0.00008735
-22.97676778 3.17888649 -5.04303361
-0.00025561 -0.00011164 -0.00018894
-5.54255605 1.61472716 -4.54040682
0.00004648 0.00043212 -0.00009566
6.66479111 15.95021015 5.26321783
0.00024067 0.00037235 -0.00009253
-5.29104667 6.91774139 9.40748944
0.00010299 0.00002411 -0.00012787
-2.76998490 -7.71285796 1.50438272
-0.00004638 -0.00007894 -0.00033045
-13.37881547 -1.98384450 -2.38931351
-0.00024756 0.00009473 0.00070839
5.27641027 -12.44174811 -3.54986472
0.00051367 0.00010336 0.00015845
11.73897122 -3.88578507 1.99601456
0.00004436 0.00030472 -0.00024278
11.08672725 3.16438925 2.04673939
-0.00019092 0.00015751 -0.00029604
-4.21966897 -8.26100888 9.52168100
0.00029317 -0.00061079 -0.00009700
-11.03376896 0.51861362 -7.69552040
0.00016033 0.00031785 0.00001515
-7.06337691 8.69986775 -6.43299322
-0.00013094 -0.00072665 0.00023915
-2.37281945 8.55417359 4.26590473
0.00002225 -0.00000430 0.00052789
-1.11348029 10.20926442 -1.70863141
0.00004017 0.00019009 0.00022729
-0.77952794 -0.52281909 9.03321236
0.00027182 -0.00023989 0.00030471
5.86362827 1.47419461 0.28046363
0.00044549 0.00012102 0.00027853
-0.35244654 4.79323697 7.43010243
-0.00045339 0.00043704 0.00005171
-8.58868760 9.33678770 4.80240039
-0.00001703 0.00021821 -0.00009256
7.22681195 15.01517394 -11.25822305
-0.00040904 -0.00013186 -0.00019983
4.07127395 3.44313786 -11.38933019
-0.00005490 -0.00020561 0.00005179
-7.01278819 4.00293893 -10.28582532
0.00001871 -0.00032085 0.00047744
-7.70363103 -0.33167970 -14.55779520
-0.00054081 0.00010390 0.00010398
1.19399886 -6.53507583 10.42215796
0.00002303 -0.00020142 -0.00006854
-15.82519497 -1.00721465 -7.24050322
-0.00046162 0.00006850 0.00012590
12.47793719 -4.80560125 -13.22552619
0.00012831 -0.00003115 0.00010378
6.30082103 -18.13624285 -3.36161626
0.00000942 -0.00016894 -0.00035492
-12.19349116 9.95874321 -9.46144977
0.00030278 -0.00010943 0.00003241
-10.14940735 7.69187465 -2.46458561
-0.00015522 -0.00002400 -0.00004929
-9.12113241 -6.99020065 5.65957641
0.00037605 0.00019677 0.00058443
-13.80793021 4.92033468 -7.47154595
-0.00022230 -0.00043208 -0.00049401
-1.08770315 -6.19359679 -3.38012296
0.00022483 0.00027559 -0.00071960
9.95423273 -6.36289441 -7.00287935
-0.00021536 0.00014396 0.00044862
3.63441646 -7.63808678 16.62372669
-0.00024759 -0.00017561 -0.00013105
2.49599393 -0.44000663 -8.22378784
0.00004952 -0.00022547 -0.00002175
17.28115381 -4.32805325 -2.14592384
0.00054921 -0.00029493 -0.00036958
0.38868667 -3.85622760 2.54126108
-0.00017817 0.00029775 -0.00008501
5.71851381 -3.09377276 2.52194556
-0.00001518 -0.00034978 0.00023441
3.92449266 7.73958041 5.05173278
0.00016617 0.00022894 0.00017333
1.54267031 4.37411474 0.52761136
0.00017084 0.00015394 0.00022490
15.57690981 -11.50593945 -12.39466600
-0.00002161 0.00056116 -0.00021819
-5.73165851 3.90383226 4.44332758
-0.00007434 0.00047725 -0.00025027
-3.85342314 -4.02036571 7.14829987
-0.00001527 0.00018038 0.00048084
10.24561016 -0.44425739 8.10743516
0.00016410 0.00000884 0.00025914
-7.11893965 0.93866565 0.23003471
0.00002193 0.00024411 0.00015749
10.58924740 -10.76248675 -1.51504222
0.00006780 -0.00056330 0.00007955
15.22033455 -8.62708459 -8.35968204
0.00038499 0.00001796 -0.00008076
8.21219496 -16.04889396 1.46309091
0.00001840 -0.00046013 -0.00025551
-11.04121698 5.70101315 8.41433173
-0.00023478 -0.00004940 -0.00004388
3.17699349 13.11749955 3.11338055
0.00046671 -0.00024343 -0.00009985
3.41421208 1.37955105 6.12613808
0.00026506 -0.00022431 0.00030943
-3.61732112 5.91367869 -1.03159238
-0.00066791 0.00016904 -0.00025390
0.57999857 7.91188843 -7.08956018
0.00009257 0.00040135 -0.00011667
4.68429765 11.02347882 14.23811966
0.00028712 0.00026772 0.00007312
-6.87855806 -10.89353142 1.34618239
-0.00061770 -0.00053580 -0.00023027
-2.15619641 2.48642866 12.35726055
-0.00022388 -0.00020704 -0.00037368
-6.49011929 -2.38720343 -6.82821402
0.00010743 0.00030317 0.00058151
-1.18629955 13.64585922 -7.46413968
0.00016924 -0.00014941 -0.00008588
-12.70334069 -9.99487819 3.67763296
0.00026473 0.00001609 0.00010982
-2.01421603 10.32626759 11.54142482
0.00000688 -0.00022755 0.00042302
5.61977877 -4.34097326 9.93603709
-0.00052814 -0.00000366 -0.00019218
4.39380334 -7.31629517 -2.05790716
0.00007199 -0.00012469 0.00006323
15.42043857 -8.92338105 -3.64567422
0.00009142 0.00046567 0.00024024
-2.30890389 -3.20889276 -9.94771941
0.00021644 0.00036998 -0.00088342
-1.35754950 -5.72429866 -9.08728559
0.00008265 0.00035942 0.00065662
9.51427075 8.91891526 6.59184286
-0.00027609 0.00002097 0.00020980
9.86829676 11.25259994 7.91923495
0.00004504 -0.00073766 0.00062599
-23.13498134 2.91708456 -3.20803923
0.00034248 0.00101160 -0.00158863
-22.88217860 4.92763713 -5.63589222
-0.00058580 -0.00109585 0.00151529
-5.78993608 0.50272983 -6.08133908
-0.00066603 0.00093049 -0.00004149
-4.32151935 2.74694172 -5.39137128
-0.00100341 0.00158094 0.00048298
8.19587809 15.15543392 4.50165784
-0.00005166 0.00013177 0.00063160
5.17304396 14.94360533 4.69571599
0.00030871 -0.00091183 -0.00009835
-5.91671337 6.98641700 7.69323095
-0.00101324 -0.00097269 0.00034599
-6.42085913 5.77702443 10.39207029
0.00042369 -0.00012506 0.00005734
-1.96993227 -7.41231979 -0.11755389
-0.00002344 -0.00041568 -0.00066846
-4.02047274 -9.08623605 1.55321150
0.00080028 0.00055763 -0.00022323
-14.53696158 -1.50332633 -3.65072362
-0.00001355 -0.00048093 0.00127143
-13.57540005 -0.44897661 -1.31422575
-0.00005982 -0.00116918 0.00138574
5.11742415 -10.68768703 -2.90452633
0.00068049 -0.00038348 0.00211824
4.43938638 -12.50914684 -5.16982701
-0.00027257 -0.00112404 0.00055447
10.75277211 -3.65423446 0.44199229
0.00051332 0.00079936 -0.00027040
13.56807064 -3.77104012 1.54696530
0.00061869 0.00026987 0.00056563
10.88120239 1.36426355 2.21625817
-0.00075674 0.00082887 0.00112082
9.49454015 4.07267062 1.98998317
-0.00060105 -0.00019719 -0.00118652
-3.88944241 -6.44135756 8.83760567
-0.00134304 -0.00101766 -0.00040616
-3.26399668 -8.00197294 11.11366262
0.00055393 -0.00074622 -0.00079896
-9.97186803 -0.86471973 -6.85358694
-0.00073957 0.00139686 0.00023414
-12.60862817 -0.33393996 -7.97697281
0.00024749 -0.00124861 0.00010718
-6.38873360 9.02870255 -8.10402832
0.00077839 0.00076812 -0.00002299
-8.84796647 8.68486578 -6.85630168
-0.00108353 -0.00049051 0.00005226
-3.79659395 9.78934859 4.09691759
-0.00011605 0.00031459 0.00029616
-3.30224682 6.90444601 4.38955311
-0.00038996 -0.00045967 -0.00009884
-1.58956072 8.43853743 -1.40029317
-0.00024650 0.00025279 -0.00100181
0.69360460 10.32292183 -1.69415119
0.00035974 -0.00134412 -0.00071622
-0.71757403 0.09082603 10.75980836
0.00062590 0.00130848 -0.00078996
0.11345098 0.97265179 8.16092096
-0.00044895 -0.00052146 -0.00046958
5.76618441 -0.40606783 0.13132998
-0.00041609 0.00038242 -0.00042190
5.91700284 2.12980265 -1.49823345
0.00003884 -0.00005463 -0.00102867
1.20646034 5.17659839 8.36763993
-0.00099544 -0.00013771 -0.00070068
-1.90396244 4.97371679 8.54986458
-0.00071909 -0.00105452 -0.00059500
-9.41316764 8.42223926 6.24891404
0.00082741 -0.00076989 0.00050031
-10.04739146 10.05018959 3.84003946
0.00014013 -0.00030390 -0.00066576
8.06222104 16.65889888 -11.17742137
-0.00045576 0.00028683 0.00051939
8.66134499 14.13654583 -10.38869061
-0.00009517 -0.00054199 -0.00044504
3.13227113 2.16300708 -12.39884155
-0.00106940 0.00108410 -0.00046749
3.15381167 3.53080116 -9.71016494
0.00073398 0.00069326 0.00042787
-7.88742839 2.43046348 -10.61501636
0.00062694 -0.00042195 -0.00125190
-7.09156757 4.43655548 -8.51392222
-0.00111356 -0.00000749 0.00000591
-8.52279057 -1.98074131 -14.43456237
-0.00070015 0.00041535 0.00015399
-6.59318851 -0.63629246 -15.94438272
-0.00119866 0.00039965 -0.00051740
2.44777099 -7.79678202 10.63217482
0.00018538 -0.00118179 -0.00111027
1.92601054 -4.84361894 10.05950030
-0.00054183 -0.00014218 0.00052327
-17.63518585 -0.98346255 -7.45056734
-0.00081450 0.00122839 0.00153840
-15.32554425 -2.55922272 -8.26992308
-0.00006101 0.00046137 0.00072263
11.83118403 -6.00588648 -14.49406427
0.00099716 -0.00014865 0.00018789
11.30548096 -3.39459762 -13.67095376
0.00060894 -0.00000723 0.00022753
7.98362682 -17.71584645 -4.03174665
-0.00030725 -0.00021976 -0.00071451
5.15809967 -16.71770242 -3.16418351
0.00023257 0.00010825 -0.00103800
-10.84133784 10.59399359 -10.55233795
0.00133647 -0.00032202 -0.00003126
-12.49746345 8.51056862 -10.45927848
0.00074108 0.00006995 -0.00000569
-10.82565886 5.98727899 -2.13642915
-0.00043661 0.00057739 -0.00021605
-10.63181756 8.58962004 -1.01186239
-0.00007788 0.00066743 -0.00003031
-8.67137101 -5.46908843 6.62563861
-0.00020155 0.00045807 -0.00002062
-7.57254072 -7.92544640 6.26359995
0.00009044 0.00077178 0.00075948
-12.78935839 3.32445202 -7.25615367
-0.00086078 -0.00035151 -0.00039019
-15.46672142 4.54138612 -8.15700444
0.00019888 -0.00009280 -0.00076469
-1.84119623 -7.27741305 -4.69647938
0.00056619 0.00003650 -0.00160777
0.70127164 -6.89128953 -3.00320601
-0.00044462 -0.00108774 -0.00046724
10.24253092 -6.43777261 -5.16868519
0.00021201 0.00067186 -0.00004656
11.52565033 -5.43624988 -7.54223290
-0.00095165 -0.00103654 -0.00031807
4.73310948 -8.88774876 15.77808152
0.00093521 -0.00021711 0.00067041
1.98585709 -7.95062478 15.93284045
-0.00003698 -0.00052964 -0.00060619
1.94235717 0.82708919 -6.96039154
-0.00110190 -0.00073120 0.00041262
1.18979350 -1.67255980 -8.08025034
0.00020753 -0.00063025 0.00074173
17.74119128 -2.79475098 -1.28032707
0.00088068 -0.00075033 -0.00069666
18.22719956 -5.91553812 -1.81137282
-0.00015645 0.00019769 -0.00039456
-0.53109737 -5.55400853 2.82967403
-0.00078285 0.00025282 0.00204426
-0.00783705 -3.41026027 0.73785468
0.00094667 0.00112476 0.00035656
3.96251489 -3.71323113 2.86244088
-0.00004987 0.00136079 -0.00082453
6.59578072 -4.38941244 3.59905751
0.00061298 -0.00067244 -0.00125610
4.81590033 9.13298446 5.97011033
0.00049919 -0.00037929 -0.00038541
2.20156089 7.77810777 5.87506202
-0.00020053 0.00062748 -0.00078482
0.79718833 5.76045319 1.58105474
-0.00133590 -0.00005692 0.00039862
3.13143548 3.89005962 1.45151357
-0.00008211 -0.00063420 -0.00116360
16.86197211 -12.83786930 -12.37937669
-0.00056139 0.00047413 -0.00141724
16.44968027 -10.05015204 -13.20344934
0.00074029 0.00078224 0.00019014
-5.00305099 2.24568984 4.25325224
0.00041672 0.00118975 -0.00053836
-7.51374828 3.49535500 4.66468591
-0.00045439 0.00056140 -0.00063613
-3.67689327 -4.68569236 5.43494363
-0.00024590 -0.00122946 0.00062833
-2.41134383 -2.78688640 7.59097605
0.00113773 -0.00023020 -0.00000265
8.45094382 -0.09698544 7.91781164
0.00019315 -0.00005580 0.00144614
10.81175775 -1.17495941 6.47857412
0.00053091 -0.00031526 0.00068845
-7.07940044 0.76636870 -1.61895303
-0.00112867 -0.00163843 0.00073631
-8.49484724 2.08378133 0.79033749
0.00086266 0.00065074 0.00011197
8.99910224 -11.28050752 -2.31316271
0.00017585 0.00053540 -0.00062373
11.07891656 -9.34382478 -2.57992326
-0.00071988 -0.00073478 -0.00021431
15.45990403 -6.91248546 -8.96240024
0.00001450 0.00140708 -0.00064858
15.42493785 -9.92856721 -9.69345931
0.00082847 -0.00075470 0.00096577
6.76931630 -16.19038978 2.73504993
-0.00007159 0.00005940 0.00046719
7.49253299 -15.33113950 -0.15248661
-0.00169992 0.00064731 0.00058192
-12.79940585 6.20654519 8.66277506
-0.00024381 -0.00030448 -0.00091487
-10.97862592 4.11067250 9.35409374
-0.00038804 0.00073372 0.00100717
1.45181059 13.04436101 2.53057464
0.00000794 0.00153927 -0.00048441
4.11830893 11.62057290 2.59296139
0.00007132 -0.00052487 -0.00054071
3.85542004 3.10350945 5.87788502
-0.00040380 -0.00012629 0.00054060
4.38394561 0.53861201 4.76681966
-0.00026416 -0.00053284 -0.00049968
-3.51575267 5.99387262 0.80413658
-0.00233187 -0.00033654 0.00022856
-4.64676252 4.41260201 -1.31612273
-0.00129910 0.00030312 0.00039822
0.53929465 8.66277849 -8.71113558
-0.00026392 0.00147347 0.00027082
-0.70997993 8.71712376 -5.91363704
-0.00040785 -0.00013107 -0.00078228
4.99544511 9.31352371 13.57289307
-0.00054614 -0.00005151 -0.00060423
5.32383100 12.14733098 12.87896354
0.00005605 0.00061209 0.00068411
-7.32000578 -11.93521374 2.88067894
-0.00049206 -0.00000527 -0.00118815
-6.66221452 -12.19965141 0.13035814
0.00090709 0.00084749 -0.00099220
-4.03954085 2.76541677 12.37671832
-0.00016280 0.00027106 0.00006131
-1.83289773 2.76536477 14.17319985
0.00065864 0.00058082 -0.00043911
-6.05955964 -3.27941272 -5.24332413
0.00143272 0.00005510 0.00059178
-5.39562011 -3.43493107 -7.84871975
-0.00024030 0.00035369 -0.00068656
-0.14055121 12.34539042 -8.41495925
-0.00001974 -0.00071312 -0.00055362
-2.81997524 13.71252974 -8.25253063
0.00022824 0.00027597 -0.00010804
-12.50890379 -10.10200108 1.80524547
0.00001309 -0.00053863 0.00031720
-11.49454480 -8.77959744 4.43072098
0.00023297 -0.00033272 -0.00011656
-1.64994490 9.11548240 10.08523940
-0.00014545 0.00097171 -0.00047230
-1.64506429 12.02654144 10.91452093
0.00052929 -0.00103542 -0.00045022
5.78462943 -5.09813528 8.17847943
0.00054446 -0.00055130 -0.00011591
4.68482789 -2.87799186 9.35407841
0.00125310 0.00022924 -0.00201850
5.19673607 -5.90756259 -1.08625696
-0.00026898 0.00044005 0.00063629
4.40957446 -6.50278089 -3.86676640
0.00053622 0.00049724 -0.00045980
15.09748920 -9.79166983 -5.35161461
0.00083668 0.00055581 -0.00019325
15.54746501 -10.44650730 -2.52845057
0.00017811 -0.00023954 -0.00104254