First atomset in PBE400 file s0020/md035.r
-2.60745593 4.22164377 2.60786816
-0.00029067 0.00025846 0.00000250
-10.33625904 12.66723624 -8.42749038
0.00000242 -0.00010421 -0.00017119
7.19910209 16.19566989 -14.49135797
0.00010741 0.00024394 -0.00023724
-2.93730900 19.20226005 18.50113173
0.00003300 -0.00008973 0.00024456
14.36930839 -7.39643512 -2.72178763
0.00004936 -0.00011081 0.00008481
2.50774097 -0.37008765 5.85992922
-0.00026823 -0.00028848 -0.00005333
17.33066043 15.70246492 16.52034460
0.00001657 -0.00020657 -0.00032935
-7.39560460 -5.35488343 12.47502392
-0.00001519 -0.00005209 0.00032419
-6.25574539 11.06750531 1.59923081
-0.00023503 -0.00007686 -0.00005604
10.76594800 -3.23907391 -14.24619879
0.00005558 -0.00004956 0.00010133
2.06308821 -8.53802764 -2.99245621
-0.00022924 0.00024777 -0.00035873
-14.99800057 -1.41039648 5.05200068
0.00033669 -0.00033416 0.00013251
-7.35373561 0.49553619 -28.74894318
-0.00024095 -0.00000771 0.00029478
-2.17230580 -8.83267157 0.77467233
0.00027747 -0.00012975 -0.00013125
0.25592107 -9.11438353 11.70520616
-0.00006690 -0.00012525 -0.00013589
-12.96290336 3.42180464 3.30940783
-0.00027787 0.00023221 0.00011349
17.04461875 -17.64539345 10.48508076
0.00034282 -0.00022993 -0.00005188
4.59560978 -7.25281470 -7.58257495
-0.00013546 -0.00016270 0.00001686
5.36936541 -16.50824396 6.01689729
0.00037454 -0.00038661 0.00009134
-16.04055103 -7.58171765 -24.60931164
-0.00007892 0.00009389 -0.00027021
15.26462839 7.79242762 -5.92221436
-0.00020807 0.00010766 0.00009296
14.58220198 -0.93988757 -22.05113345
-0.00006415 0.00028223 0.00003546
1.16867320 -10.41623220 4.74547340
-0.00022149 -0.00001720 0.00001525
-2.15752528 12.90122095 15.85872999
-0.00025247 0.00023525 -0.00014020
5.85311217 -11.15712085 2.00872854
0.00006127 0.00013151 0.00005718
-4.02615714 -12.98998860 -12.07792322
0.00020780 -0.00008832 -0.00052612
-1.79404573 -0.84944789 2.82091471
-0.00018795 0.00007445 -0.00003334
-11.80433663 3.63474557 -5.40184069
-0.00004266 -0.00031226 0.00002980
11.17102905 -1.04950049 13.96497993
-0.00021351 -0.00005304 0.00018222
-23.36930427 -14.39446957 8.07441934
0.00003315 0.00011778 0.00006968
-0.73367550 -3.58620582 33.90791199
-0.00006376 -0.00013785 -0.00030708
5.91791948 5.86077316 0.25397492
0.00023250 -0.00009306 -0.00024571
8.02717879 1.50252598 -2.49483810
-0.00012032 -0.00019705 -0.00014432
5.87342889 -2.67757398 -8.90488442
0.00020226 -0.00006724 0.00018193
9.46561005 -10.49367144 5.94409221
-0.00024649 -0.00018690 0.00011355
0.51345348 -3.32223824 22.11392830
-0.00005943 0.00000357 0.00041378
-1.91853319 -0.62732077 -9.23352565
0.00043982 -0.00020276 -0.00001989
4.73823563 -12.06792643 -11.77580110
-0.00000292 -0.00009016 0.00007797
-14.88637626 -13.64604090 -1.77129093
0.00021717 0.00031979 -0.00005985
9.48260791 4.07687872 -10.13657083
0.00005389 -0.00011153 0.00057504
1.13085025 6.67139009 -0.63136334
0.00014113 0.00016620 -0.00021681
0.38908271 10.58254351 -3.73766978
0.00018995 -0.00012489 0.00001177
12.15091533 -2.88198461 -4.03233876
0.00032202 -0.00012187 0.00014227
2.93047960 -5.39667515 6.89260721
0.00002186 0.00019012 -0.00007228
-6.97094254 5.34613416 0.36523277
0.00006917 0.00003902 0.00027129
-19.88514748 -0.30045909 -5.21315625
-0.00002121 -0.00018609 -0.00011193
-9.71873581 10.82703314 -2.16384416
0.00014422 -0.00027231 -0.00014267
-14.79375013 -15.59053966 9.89367312
0.00022000 -0.00006173 -0.00033540
17.12986891 24.84677559 -17.83443118
0.00000819 0.00033520 0.00007706
-5.90414834 -8.46618325 8.72528357
0.00003636 0.00002614 -0.00016449
-1.97053189 4.18868901 8.22703490
-0.00005811 -0.00026421 -0.00013593
-3.67557075 6.29402976 15.37402933
-0.00026228 0.00035223 0.00000871
8.43718170 -9.96187693 17.46324710
0.00026074 0.00005552 0.00009224
-4.33754194 -3.51469359 -16.67064477
-0.00049263 0.00002898 0.00003142
-7.42402858 2.04680481 -10.01993767
-0.00025285 -0.00005460 -0.00001272
3.20050044 3.59633179 -14.71426065
-0.00014687 0.00015039 -0.00008926
10.87090181 -4.73175847 1.94201667
0.00021911 0.00027138 -0.00018344
3.41719940 8.78191913 -7.23640023
-0.00022209 -0.00030294 0.00017326
12.75107560 4.65409961 -15.67391729
-0.00000213 0.00011338 -0.00021081
-10.42346479 9.77914612 5.66590796
-0.00033298 -0.00008542 -0.00004652
-6.58372570 17.69112037 1.59857577
-0.00005106 -0.00009209 0.00003302
4.05339939 3.53048173 -9.45561854
-0.00000735 0.00048669 0.00035224
13.24798083 -6.26189041 5.83129453
-0.00004897 -0.00007388 0.00003605
-1.13521723 4.24348140 -4.53903928
-0.00001833 0.00009315 0.00001857
-2.40728087 2.33254783 2.30735173
0.00045569 0.00084905 0.00046049
-1.62292117 5.27231474 1.33693075
-0.00017118 0.00003054 0.00075901
-10.07675288 10.90075134 -8.27769828
-0.00035140 -0.00052798 -0.00042560
-8.79935221 13.59854892 -8.01030638
0.00101941 0.00022170 0.00013956
8.01700090 14.89824727 -15.43647607
0.00067450 -0.00074119 0.00063627
6.91925255 15.49479283 -12.82481139
-0.00061786 0.00028549 -0.00111226
-3.94434222 20.74790457 18.57968645
-0.00035109 -0.00143218 -0.00064422
-1.65926367 19.54988737 19.81345983
0.00148209 0.00057510 0.00101534
15.57130802 -7.30888602 -1.20161986
0.00002235 -0.00008351 -0.00125180
13.49235984 -9.02340008 -2.68532707
0.00098066 0.00055608 -0.00044666
2.97120313 -2.22961255 5.91114713
0.00027364 0.00003739 -0.00049892
0.98713136 -0.19760843 4.56701164
-0.00020251 -0.00016878 -0.00043296
18.69406472 17.02061982 17.23737122
-0.00030138 -0.00035252 0.00058722
16.14344082 15.81319715 17.98084358
0.00141739 0.00009646 -0.00025586
-6.84481532 -6.17468703 14.11097741
-0.00025509 -0.00014940 -0.00043912
-6.75465484 -3.65827628 12.46198117
0.00067701 -0.00088184 0.00061552
-5.83642859 9.31378134 1.76877172
-0.00168229 0.00033984 -0.00045924
-4.48892025 11.81685717 1.41004549
0.00082697 0.00036064 -0.00018610
9.53762276 -2.36392896 -15.35384809
-0.00000712 0.00071645 0.00012155
9.92998427 -4.82469493 -13.89800987
-0.00011902 0.00045343 0.00021943
2.77964781 -8.10077228 -4.61064309
-0.00092674 -0.00033931 -0.00014210
1.51203350 -10.41954824 -3.44444899
-0.00010906 0.00016259 -0.00006068
-14.92150126 -2.77047832 3.85106922
0.00087826 -0.00060573 0.00021375
-16.71171916 -0.72653923 4.97406082
0.00017379 -0.00119295 -0.00140426
-8.63222152 -0.81366752 -28.64934537
-0.00019592 0.00021445 -0.00080706
-7.06620100 0.70197676 -30.66395887
-0.00026091 0.00040355 -0.00078329
-1.04321377 -8.32739484 -0.66999059
-0.00023120 -0.00074692 0.00004484
-3.39549945 -7.40763597 0.79716462
0.00015029 -0.00012473 -0.00010086
-0.11313345 -7.33386611 11.23608890
0.00030433 0.00002192 0.00028383
-0.75143720 -9.39727184 13.29502069
-0.00019240 -0.00052207 -0.00069116
-13.55784945 1.74979379 3.74000814
-0.00066943 -0.00012692 -0.00054820
-14.51105311 4.16909184 2.80361466
-0.00023061 0.00018553 -0.00011471
15.58138812 -17.18070085 9.42712354
0.00167148 -0.00016318 0.00019592
17.93934042 -16.02439836 10.79672447
0.00009696 0.00120946 0.00059159
3.55371200 -7.87188340 -8.91311521
0.00003030 -0.00088328 -0.00040568
6.18384506 -8.24320154 -7.34133585
0.00056347 0.00096295 0.00021723
4.70404282 -17.87395098 7.07680278
0.00015772 -0.00055322 0.00013038
3.94460055 -15.47159603 6.13337114
-0.00108292 -0.00003975 0.00081881
-17.42775848 -6.34254698 -25.01555850
-0.00038712 0.00033259 0.00040872
-14.59078050 -6.52746976 -24.15737623
-0.00104581 0.00042615 0.00030508
14.42360049 6.31724169 -5.08725963
-0.00048152 -0.00053142 -0.00024445
14.86309323 9.10390342 -4.80363754
-0.00046806 0.00028097 0.00044573
14.24816376 0.27645964 -23.29473184
0.00048552 -0.00038472 0.00021955
15.62084073 0.07577505 -20.79973059
0.00011105 0.00088471 0.00063686
0.43481778 -11.97013752 5.40611815
0.00063489 -0.00055203 0.00033036
0.12958233 -9.69716047 3.22508281
-0.00011765 0.00012654 0.00050106
-1.53970109 12.07604824 17.35080876
0.00112105 -0.00018843 0.00030341
-3.65258663 13.95571082 16.09235347
0.00034588 0.00044682 0.00049101
4.35603538 -11.08291374 3.12566653
-0.00008108 -0.00033216 0.00104513
6.00946193 -9.63273691 1.07348968
-0.00026223 0.00080705 0.00065780
-4.23499494 -11.39879958 -13.01396763
-0.00031650 -0.00018130 0.00049027
-3.65327523 -12.62269475 -10.29858458
0.00148133 0.00026800 -0.00019250
-1.10732921 -1.73477623 1.46430528
0.00064143 -0.00005379 0.00003423
-2.86270717 -1.93061384 3.76288237
-0.00041757 0.00024793 0.00051959
-10.39211830 2.51459798 -5.82721819
0.00035177 0.00108682 -0.00021718
-12.68609431 3.78055229 -7.14223592
0.00037716 0.00004765 0.00037864
10.68729514 -1.71587478 12.27322649
0.00062774 0.00039825 -0.00064848
12.11632425 -2.36941537 14.72766645
0.00010735 0.00004213 -0.00095481
-24.62830982 -13.60582682 9.33516757
0.00071631 0.00049320 -0.00031730
-24.34748142 -15.73671419 7.42783874
-0.00030550 -0.00107022 -0.00036467
-0.92717405 -2.38355590 35.37101066
-0.00078455 0.00029812 -0.00100642
0.83524154 -3.13724969 33.04401322
-0.00038866 -0.00012457 -0.00115029
5.73943861 6.16878871 2.14793582
-0.00072049 0.00035401 0.00021683
6.83268062 7.25140620 -0.50578481
0.00024171 -0.00038697 0.00068714
7.84120026 2.50143467 -0.84760748
-0.00043352 -0.00054524 -0.00011187
9.58553239 2.07727998 -3.34168141
-0.00029810 -0.00073829 0.00012119
7.63320713 -2.17384287 -9.21551636
0.00037841 0.00024841 -0.00017095
5.67379965 -4.40266595 -8.45600932
-0.00082089 -0.00027848 0.00077733
10.72518616 -11.83069650 6.15854061
-0.00044201 -0.00043702 -0.00035261
8.43653268 -10.73768295 4.34589685
-0.00067600 -0.00027338 0.00002948
1.23920931 -4.96685706 22.47158401
0.00090083 -0.00008643 -0.00050542
1.48627929 -2.45373770 20.75297371
-0.00090282 -0.00015886 -0.00089030
-0.95938886 -0.54882771 -7.75661832
0.00081860 -0.00037121 -0.00004320
-3.04333473 0.79697316 -9.24958171
-0.00092173 0.00080385 -0.00067666
5.60554963 -13.50822092 -12.50192467
0.00059053 -0.00036350 -0.00024799
3.33512784 -11.46624192 -12.62327543
-0.00088021 -0.00043491 0.00006273
-15.41381672 -13.06636473 -3.38267042
0.00043876 0.00109677 -0.00009253
-15.93318867 -12.85625414 -0.57511371
-0.00009418 0.00083246 -0.00020876
7.56712349 3.76240713 -9.72920985
0.00010007 0.00020168 -0.00007317
10.10987329 2.34400613 -10.51430497
-0.00057881 -0.00044303 0.00144948
0.52985623 6.09057720 -2.36029210
0.00107761 -0.00045186 0.00039256
2.94792843 6.21933073 -0.28188875
0.00083979 0.00034582 0.00046427
0.61386309 9.48483622 -2.28233148
0.00055973 0.00110852 -0.00036708
1.40332585 9.69005828 -5.13650586
0.00102511 0.00023284 -0.00043332
12.75189749 -4.39480391 -3.24502960
-0.00008101 0.00017139 0.00001199
10.77208124 -2.13694943 -3.09577485
-0.00177050 0.00050446 0.00049997
2.18467066 -7.02888558 6.26268667
0.00033243 -0.00021248 -0.00018657
4.19317507 -5.91731268 8.15086618
-0.00104005 0.00046683 0.00059480
-6.05922219 4.44770253 1.74714687
0.00023197 0.00084285 0.00086062
-5.92137691 4.98313120 -1.15064655
-0.00022820 0.00015879 0.00046162
-19.11149508 -1.49464449 -6.40854243
0.00034260 0.00034570 0.00070240
-18.35982932 0.35597024 -4.29837567
-0.00048490 0.00080824 -0.00025288
-11.48495633 10.29213652 -1.66403562
0.00109450 -0.00005185 -0.00066914
-8.38679776 10.49675845 -0.90947636
0.00050751 0.00058610 0.00077363
-16.01370463 -15.74958184 8.36952852
-0.00001489 0.00093383 0.00091482
-14.39303277 -17.24965893 10.63016385
-0.00001445 -0.00004071 0.00009472
15.48458147 25.53568522 -17.22945979
0.00027386 0.00016932 -0.00053614
17.39658987 23.17607749 -17.05028691
-0.00004228 0.00080837 0.00046848
-6.27155701 -7.27353053 10.21088436
-0.00017493 0.00085558 0.00017876
-7.52394193 -8.53963237 7.96193091
-0.00052039 -0.00154535 0.00047267
-2.72476809 3.69280570 6.58930661
0.00075446 0.00020964 0.00038437
-3.29632469 4.49978753 9.37761225
0.00079103 0.00034484 0.00014396
-5.26178833 7.16586414 16.00224644
0.00050220 0.00000735 0.00038555
-2.41354406 7.65861002 15.07173417
0.00003796 -0.00010294 0.00002391
8.89212809 -8.87208560 18.91552075
0.00064121 -0.00132919 -0.00068220
9.95307376 -9.84037457 16.37294027
0.00114697 -0.00019886 -0.00005927
-4.69227776 -5.31941840 -16.27370661
0.00029009 0.00031898 0.00053521
-3.06181089 -3.24199898 -15.42202336
-0.00010088 -0.00040820 0.00026724
-7.24747700 3.61355596 -10.83782189
-0.00107795 0.00005532 -0.00042385
-8.94335252 1.06138549 -10.56376659
-0.00073125 -0.00022819 0.00037284
1.34783593 3.79776218 -14.49063693
-0.00015911 0.00118942 -0.00017926
3.24954983 1.95465717 -15.82278651
-0.00078464 0.00055098 0.00046301
11.83324615 -3.09309372 2.06432378
0.00123261 0.00084902 0.00031542
11.52413622 -5.56102420 3.44952118
-0.00032381 -0.00071258 0.00022267
4.05841046 9.98902073 -8.42643987
0.00011037 -0.00021536 0.00010474
3.81529685 7.11760830 -7.69256969
-0.00108919 -0.00011302 0.00039759
11.98600693 4.67508845 -17.53945560
-0.00081846 -0.00040149 -0.00058114
11.43226520 5.66003080 -14.77808609
-0.00039536 0.00054661 -0.00093504
-10.27763699 8.23619950 6.76049173
-0.00055002 0.00079119 0.00041654
-8.66267199 10.14486372 5.22402855
-0.00009453 0.00026344 -0.00033249
-7.39415656 19.34251596 1.12604610
0.00038696 -0.00033693 -0.00099934
-7.69410792 17.17787023 3.03882464
-0.00003971 -0.00011242 0.00016091
3.84424460 3.05505999 -11.28685749
-0.00099668 0.00018541 0.00028635
3.31496908 2.25690409 -8.17537931
0.00052359 -0.00068074 -0.00030297
12.70191363 -5.28374951 7.35439600
0.00060979 0.00103213 0.00050808
12.38066965 -7.92986153 5.81226321
-0.00014225 0.00050176 -0.00013016
-0.04408249 2.83411145 -5.04118323
0.00081685 -0.00135524 0.00101610
-2.15136725 4.67432364 -6.21663624
0.00105687 0.00058657 0.00062349