First atomset in PBE400 file s0031/md011.r
-12.79482388 7.84628612 -8.40315662
0.00010112 0.00013718 0.00031117
7.79399572 -4.07235537 -2.18235955
0.00008768 -0.00029849 -0.00005515
14.75352097 -1.64221480 2.73869039
0.00019488 -0.00013065 0.00013710
15.82259987 12.71319204 -4.08061263
0.00000845 0.00014830 0.00000871
-10.37044396 3.55260902 13.14232996
0.00006596 -0.00017138 -0.00001805
-15.01979947 -4.96175862 8.36084113
-0.00032298 -0.00015999 0.00047592
-12.02079306 7.42798269 -13.55713498
-0.00000214 0.00000958 -0.00041699
-2.97608328 -4.50794049 18.05861238
0.00004071 0.00014247 -0.00018206
-6.43253734 -4.44774022 -1.10328136
0.00015347 0.00010717 0.00042987
13.76994040 6.28217530 0.25474278
-0.00019146 -0.00007144 -0.00015646
-0.50214523 1.06180097 -0.37006752
-0.00000465 -0.00002047 -0.00022099
-2.66917801 6.56351638 2.31407403
0.00000569 -0.00001845 0.00005665
-0.46236044 -1.16914969 13.96610716
0.00013573 0.00011792 0.00004991
-2.68521456 -12.38293770 0.62422358
-0.00027433 -0.00021348 0.00030630
8.69227776 1.59668222 -1.67962036
-0.00046766 -0.00013371 -0.00055962
22.78760277 3.41809980 5.50302982
0.00006255 0.00015945 0.00027496
-10.75762196 -10.85755282 1.15917417
-0.00014007 -0.00019151 -0.00003500
11.15490568 -5.44308483 1.74017712
0.00012718 -0.00010049 -0.00030682
10.20052635 -0.05919539 14.18340743
-0.00007360 0.00011309 0.00015439
-7.94023942 6.82258692 -17.54138678
-0.00018779 0.00009704 -0.00003619
18.31770636 27.24285993 -0.99576001
-0.00002199 -0.00009380 0.00001531
16.93750870 14.97559945 3.30909832
-0.00017180 0.00011353 0.00004323
13.15245479 -2.89493681 -5.86101951
-0.00030816 0.00018951 0.00038307
20.78402845 -11.70171209 -5.15225897
0.00046203 0.00000299 0.00015475
0.81880893 9.68127111 -16.04922590
0.00009514 -0.00033870 -0.00016389
-11.23377167 -9.83337334 -12.73928099
-0.00020543 0.00012042 -0.00030493
-4.27538706 -7.01907398 -33.07396735
-0.00002152 0.00012011 -0.00018031
-12.50282622 8.55675385 -2.99144349
0.00012349 -0.00003765 0.00027356
11.01752915 2.74721937 3.42129547
0.00029463 -0.00022654 -0.00012524
-7.52884618 16.37810492 -14.82393680
-0.00000565 -0.00008668 -0.00005567
12.48804589 21.80548853 7.34149090
-0.00009778 0.00007072 0.00025496
-1.03305498 -4.39567842 10.12194246
0.00014877 0.00010692 0.00001222
0.09213211 13.13532331 -9.73276549
0.00010119 0.00009687 0.00006536
-4.51048811 8.42557220 14.89363289
0.00006153 -0.00041424 -0.00005169
-16.47188017 19.48001573 13.60585373
0.00008070 -0.00013372 -0.00013694
7.29833129 5.93578073 5.01053308
0.00003984 -0.00017741 0.00004130
-16.38297763 -10.40975390 2.86726700
-0.00004107 0.00002707 0.00008145
2.97176395 -2.95512716 -6.77149709
-0.00010086 0.00022679 -0.00001630
-4.40206843 -13.05297100 7.06878922
0.00020410 0.00005321 0.00006026
-5.41262167 1.64247193 6.17983474
-0.00005134 0.00015317 0.00047508
-17.44789502 -3.29413863 3.66199250
-0.00001492 -0.00015200 -0.00025786
-15.21197049 -10.40629091 -4.79421608
-0.00010204 -0.00022437 0.00015317
-5.78449927 -0.24301485 -8.81945908
0.00004221 0.00031812 -0.00017281
7.43747584 1.88345201 9.70056872
-0.00010503 -0.00012387 0.00023178
8.91026948 -12.02413154 -16.12065961
-0.00023736 0.00015866 -0.00031560
3.02633416 2.66995177 11.74917465
0.00012163 0.00039497 0.00037806
5.78157065 6.29861512 -8.11158797
0.00033516 -0.00033775 -0.00001783
-4.40560788 4.03030431 17.61753205
-0.00021931 0.00020532 -0.00032852
6.73269009 -14.25412321 -0.37218780
-0.00022430 -0.00045690 0.00003678
6.01484820 0.75166375 -6.47809832
0.00008415 -0.00019453 -0.00029634
1.77838554 8.88500845 21.07873781
-0.00007856 0.00005565 -0.00034676
3.98319476 -19.89315297 24.81949448
0.00028495 -0.00008491 -0.00012726
13.84622741 0.82280797 -2.15352544
0.00051541 0.00046784 0.00027402
2.72618530 -8.18947203 -2.87511786
-0.00029245 -0.00003763 -0.00006532
1.19029616 -9.01676536 2.83111092
-0.00000561 0.00012225 0.00008700
-7.00695743 -1.40874475 9.97873644
0.00001973 0.00014402 -0.00024264
1.02965523 -3.56934157 -0.25815700
-0.00023315 0.00003698 -0.00007896
3.73709176 -12.61004851 16.36254130
-0.00014095 -0.00009031 0.00002282
-7.67350694 12.61714634 -9.21815888
0.00005089 -0.00000206 0.00004762
24.58905683 -3.80470217 5.55431324
0.00000782 0.00008550 -0.00002651
-18.38750392 8.61425948 9.69683437
0.00013129 -0.00016711 0.00007677
-20.91785462 15.11333997 10.11969793
0.00025527 0.00023662 -0.00015555
-1.78735682 -18.15863263 -12.78397197
0.00002356 -0.00020715 -0.00004570
-14.07457586 -8.05242036 -9.47757160
-0.00023655 -0.00026173 -0.00006985
-14.57391991 7.72290917 -8.14263167
0.00100008 0.00015704 -0.00034266
-12.33189397 7.99084899 -10.24766041
0.00109066 0.00007324 -0.00039568
8.02910662 -2.21972845 -2.23218668
0.00052180 -0.00055363 -0.00006365
6.14689392 -4.67912859 -2.67163614
-0.00008071 -0.00022395 -0.00083489
16.22549737 -0.80003856 3.54470871
0.00020656 -0.00005612 -0.00092712
14.26796485 -0.41124015 1.44791984
-0.00062274 -0.00109346 0.00153365
15.23453685 13.16043827 -5.75363433
-0.00022249 -0.00068933 -0.00088862
14.58431291 13.01237790 -2.79089443
-0.00072427 0.00030637 0.00122760
-8.84703388 4.04306331 14.04075300
-0.00000231 0.00119430 -0.00010197
-11.53324051 4.86695648 13.68558957
0.00081104 -0.00013000 0.00037656
-15.78502636 -5.07799682 10.08500811
0.00126737 0.00002508 0.00072964
-16.20824953 -3.83492032 7.33380140
-0.00093115 -0.00046089 -0.00015663
-13.11761858 8.43129033 -14.69474057
0.00024661 -0.00014977 0.00059297
-10.49204245 7.47972185 -14.53178956
0.00014152 0.00033804 0.00041070
-3.87284062 -4.21865564 19.68616663
-0.00075791 -0.00025556 -0.00004049
-1.14990608 -3.79122535 18.19235442
-0.00060979 -0.00002031 -0.00073268
-6.80817283 -3.59943200 0.46882523
-0.00115702 -0.00041240 -0.00064796
-6.40764660 -6.31321937 -0.63369326
0.00072956 0.00059695 0.00067283
13.30172246 4.98876042 1.39340439
0.00100831 0.00069541 -0.00008537
15.46133653 5.67890421 -0.35983793
0.00066208 -0.00081804 0.00072739
-2.37977249 1.54748328 -0.15282642
-0.00001845 0.00082291 -0.00027321
-0.04375929 1.78796637 -1.99171528
0.00048707 0.00017110 -0.00094567
-3.03733236 8.35057109 2.41068350
-0.00021004 -0.00038234 -0.00064500
-1.59781145 5.82383971 3.55488833
-0.00039644 -0.00054784 0.00012203
0.29408761 0.01245025 12.73807595
0.00028704 0.00082392 0.00008332
0.93089263 -1.93565292 15.13005221
0.00008402 0.00005373 -0.00044279
-1.39631234 -12.73864911 -0.72594618
0.00043769 0.00004447 -0.00063161
-3.98617482 -11.25543599 -0.14015976
-0.00075179 0.00140935 -0.00040429
7.60855117 2.27683399 -0.33221829
0.00103186 -0.00016928 0.00051264
10.42918312 1.58794299 -0.98082088
-0.00050657 0.00022727 -0.00073507
23.55886052 1.75635045 5.53301951
0.00075410 0.00042570 -0.00039633
23.38762453 4.22224753 7.12530514
0.00007241 -0.00039501 -0.00090224
-11.40409507 -12.51258408 0.68432683
0.00029037 0.00002536 -0.00068028
-12.19338331 -9.68772311 1.35767704
-0.00114774 -0.00026183 -0.00082815
12.61526111 -4.44005729 2.13009030
-0.00148733 -0.00048437 0.00003593
10.70259615 -4.83241555 0.16149145
0.00010619 0.00058705 0.00032963
11.70927553 1.03486362 14.30540874
-0.00058578 -0.00043138 -0.00072289
8.85016630 0.94726720 15.07515333
-0.00015429 0.00051017 0.00022473
-7.21501507 5.10045214 -17.20359974
-0.00041931 0.00059606 -0.00046151
-9.18977515 6.52912970 -18.81282820
-0.00092471 -0.00026643 0.00012250
18.44900585 27.52406675 -2.91667791
-0.00105381 -0.00031228 0.00003195
19.39623102 28.44077310 0.02939786
-0.00003596 0.00013801 0.00031143
15.37441982 14.33762701 2.38616372
0.00018086 0.00005769 -0.00015556
17.91520939 13.62196184 3.89949509
-0.00024197 -0.00045984 -0.00039758
11.73606255 -3.11501392 -7.01292417
0.00103972 -0.00011947 -0.00062753
13.18856060 -4.31205212 -4.77919521
0.00032162 0.00183871 0.00039820
21.39892507 -10.01040316 -5.45092115
0.00006836 0.00033599 -0.00075180
19.03035432 -11.33521590 -4.43752999
-0.00076372 0.00029037 0.00103417
1.55569616 11.04702951 -16.92665257
0.00109917 -0.00026250 -0.00084483
-0.85656969 10.39630540 -15.97942729
0.00002866 -0.00008247 0.00087363
-12.68695608 -10.57405643 -13.78026783
0.00050210 -0.00007056 0.00056719
-10.41435636 -8.48923018 -13.71532841
0.00056903 0.00009760 -0.00055048
-2.47625055 -7.03235772 -33.09530146
0.00066587 -0.00014776 -0.00031597
-4.53561253 -6.27442496 -31.36426105
0.00080295 -0.00043959 0.00015580
-11.67710090 8.12937265 -4.65729794
-0.00039645 -0.00014815 -0.00045940
-11.41337096 7.74334049 -1.72688403
-0.00049480 -0.00011020 0.00030944
9.47661198 3.67001123 3.67974862
0.00133365 0.00035979 -0.00044719
11.54774521 1.89938669 4.99507124
-0.00054153 -0.00116759 -0.00003315
-7.24250326 17.96468675 -14.04063799
0.00009248 0.00045210 -0.00051053
-7.02081129 16.46026759 -16.62523408
-0.00087624 0.00076261 0.00019363
10.93315970 21.00612120 8.11362433
-0.00061820 -0.00033186 -0.00019602
12.61836163 21.77048209 5.45765739
-0.00027376 -0.00040520 -0.00024654
-0.52132784 -3.52090274 11.67949726
0.00140589 0.00156840 -0.00027327
-2.69774505 -5.08279276 10.25859711
-0.00078736 0.00048527 0.00084355
0.76676534 12.96603412 -11.45061708
0.00025021 -0.00022941 -0.00026962
-1.14002526 11.85303413 -9.39597357
0.00058714 -0.00008387 -0.00029447
-3.21548940 9.44617948 15.84602159
0.00022522 0.00043054 0.00030657
-5.72283757 9.83671861 14.41921714
0.00007193 -0.00039532 0.00135434
-15.94283770 17.71383502 14.05912454
-0.00158221 -0.00077306 0.00051349
-15.11461369 20.64312890 13.58561498
-0.00093160 0.00097315 0.00070647
5.68936002 5.95312748 4.24390420
0.00110720 -0.00044526 0.00012413
8.36903779 7.23455840 4.33512494
0.00023717 -0.00044363 -0.00079644
-18.08246978 -9.77125573 2.76051979
0.00045874 -0.00000771 0.00134720
-16.54286835 -12.07143264 1.89611688
0.00005789 0.00061588 0.00047222
3.61968216 -1.31306068 -6.08606695
0.00016129 -0.00001621 -0.00052610
4.33020494 -3.29788986 -7.99419022
-0.00061737 -0.00043118 -0.00046721
-5.34353426 -11.92430068 8.14466775
-0.00004323 0.00007115 0.00002433
-5.61761770 -14.32675945 6.33087607
-0.00104336 -0.00011245 -0.00039614
-5.57313642 0.89753282 7.95106132
-0.00031063 -0.00048588 0.00042054
-3.76756226 2.51391869 6.06113095
-0.00115185 0.00060596 0.00004170
-18.20310307 -3.14105816 2.07667185
-0.00022105 0.00010763 0.00074283
-15.73352637 -4.07709939 3.14778638
-0.00085856 0.00092439 -0.00082630
-14.71682625 -11.92248582 -3.72988077
-0.00030028 0.00011462 0.00187832
-16.27766934 -9.34664497 -3.67680976
0.00075642 -0.00106455 -0.00086369
-6.45164957 -1.39139255 -7.62483494
0.00029341 -0.00090848 -0.00051902
-3.99639947 -0.67364078 -8.67836960
-0.00002534 -0.00060267 -0.00014506
8.71271398 0.69898820 10.61136301
-0.00124357 0.00036179 0.00093879
8.31399731 3.49341582 9.66214506
0.00072502 -0.00019211 -0.00024162
7.28842149 -12.34751978 -15.27418107
-0.00003102 0.00109620 -0.00077533
8.74789470 -10.90600999 -17.69775542
-0.00093572 0.00047667 0.00128807
2.66268047 4.19835860 10.81826144
0.00003676 -0.00022525 0.00013619
4.77693279 2.25328055 11.23252781
0.00023567 0.00015399 0.00197287
5.24359714 6.17158371 -9.88521597
-0.00014746 -0.00002477 0.00058882
4.90993419 7.77432713 -7.53762328
0.00105067 -0.00004968 0.00052949
-4.90704537 5.72682200 17.01190522
0.00057271 -0.00028232 -0.00014608
-5.32735084 2.83849857 16.40948941
-0.00068680 -0.00050846 0.00046735
8.22222077 -14.47828160 -1.48772028
0.00013314 -0.00038808 -0.00012132
5.21091991 -14.17944068 -1.53019872
0.00036085 -0.00063001 0.00026543
6.72647353 1.41522037 -4.89740730
0.00048576 -0.00020590 0.00023719
5.11868575 2.11685573 -7.32140071
-0.00018176 -0.00019327 0.00016360
1.85739004 10.73246776 20.96082381
-0.00059821 0.00075431 -0.00008310
1.33639118 8.17391183 19.48478743
0.00026347 -0.00008892 0.00056953
2.39501557 -20.72300554 24.67326085
0.00054601 0.00033986 -0.00043050
3.51813848 -18.16246834 24.62245842
0.00092539 -0.00012908 0.00112618
13.58213729 -0.48551073 -3.40007780
-0.00073747 0.00047032 0.00027734
15.64182261 1.34335978 -2.47467890
0.00039319 0.00069574 0.00063986
1.95030668 -6.66336138 -2.02427946
0.00048568 0.00021826 -0.00029369
2.22392737 -8.08034605 -4.66294057
-0.00013181 -0.00039719 -0.00018706
-0.25251457 -9.92146860 1.88033883
-0.00015719 0.00069463 0.00010498
0.30615990 -7.44803986 3.52726274
-0.00015447 -0.00034082 -0.00082540
-8.67967287 -1.03045682 9.39167730
0.00002096 -0.00025291 -0.00085141
-6.75702290 -0.92842356 11.73006624
-0.00049069 0.00004890 -0.00120210
1.53577447 -3.79420005 1.63419870
0.00120958 -0.00011310 0.00043809
0.52619282 -1.80289866 -0.41051038
-0.00068970 -0.00018481 -0.00011585
5.25269781 -11.63054023 16.70876817
-0.00014408 0.00010749 0.00077932
2.58858807 -11.40415935 15.61863870
-0.00060217 0.00008806 -0.00004477
-8.86012393 12.49153583 -10.60905272
0.00027460 0.00076281 -0.00102888
-6.24962907 13.85523152 -9.61433550
0.00001476 -0.00016229 -0.00010283
26.39441502 -4.24053276 5.41848756
0.00007073 0.00084448 -0.00055582
23.78418513 -3.80689266 7.31491542
0.00053420 -0.00102248 -0.00030012
-20.22635543 8.99839152 9.52728672
0.00040260 0.00100432 0.00001748
-18.38557695 7.68286141 8.07902396
-0.00016866 -0.00056963 0.00056315
-22.22925291 16.40063898 9.93431190
-0.00011288 0.00047084 0.00064127
-19.45978971 15.75106690 9.21805134
0.00013070 0.00127941 0.00109297
-1.77355778 -18.49171040 -10.93971256
-0.00031246 0.00058174 0.00016882
-2.98145943 -16.67322667 -13.04956768
-0.00083336 -0.00072988 -0.00096786
-12.69668542 -8.71418326 -10.54327809
0.00016383 0.00066171 -0.00046463
-14.54781431 -9.66924132 -8.42833680
0.00155236 0.00063685 0.00113821