First atomset in PBE400 file s0026/md060.r
9.72376407 -16.39315153 1.55621262
0.00001334 0.00014992 0.00006724
8.51415678 17.58972778 -16.40039362
0.00015651 0.00008577 -0.00001576
-2.41626349 -2.97635833 -2.30965105
-0.00017650 -0.00008285 -0.00000542
-3.91631814 13.41537727 6.30413619
-0.00018866 0.00025508 -0.00043369
-3.48599029 -7.59389636 -6.80736033
0.00005459 -0.00018059 -0.00004890
13.35813685 -15.70093765 5.18987543
0.00006403 -0.00024748 0.00035019
-6.28971371 -17.08663046 2.55326867
-0.00000089 -0.00023397 -0.00000051
-5.23135900 -14.39311691 16.18671753
0.00003510 -0.00008210 -0.00015320
13.86830006 21.78436980 26.24827401
-0.00007880 0.00008644 0.00035358
-10.15301720 16.55338239 16.13490427
-0.00022412 0.00006256 0.00002124
-2.51307779 3.87309503 -5.70062810
-0.00002873 0.00006817 -0.00064715
-6.54071583 -12.31966570 10.11806403
0.00008212 0.00001625 0.00001054
4.04252941 6.74907124 -7.71083698
0.00004847 -0.00001110 -0.00030528
-18.08002747 -7.90059062 12.65093720
0.00047270 -0.00011034 0.00027804
0.37746459 -9.81996957 -28.10772145
0.00018230 -0.00030271 0.00017188
22.88098802 -7.61962469 24.42390729
0.00005065 -0.00012732 0.00048314
2.86091837 -8.04607507 -15.19563944
-0.00023524 -0.00023479 -0.00007526
-15.31914730 18.52395794 -7.06853706
-0.00003561 0.00021650 -0.00009025
-6.56638825 8.47001225 -2.06788736
0.00017707 0.00022785 0.00018250
-16.00172596 0.31220096 -8.14299845
-0.00020918 0.00019724 -0.00013628
8.49316837 -8.45007223 -20.72615564
-0.00032866 0.00014732 0.00009737
13.30349447 -10.42148146 4.39935992
-0.00015190 0.00001198 0.00012125
6.18132225 10.54295298 -20.76958805
0.00023336 -0.00011597 0.00021320
-7.35630138 0.77672998 18.66457804
-0.00019065 0.00006671 -0.00023236
1.95163479 5.09283770 -2.93421843
0.00024488 0.00018596 0.00003504
1.22339267 -12.58523468 -0.03105011
-0.00006206 -0.00029314 0.00009518
-9.29938076 -15.78409015 -10.48079161
-0.00004857 -0.00031860 -0.00001023
0.18509669 3.90888925 -10.18613409
0.00014617 0.00010664 -0.00012186
-10.34997368 -9.74394501 12.27153882
0.00034486 -0.00010153 0.00011115
8.94782397 -7.12745863 -1.73574508
-0.00007265 0.00017311 0.00012604
-24.70660592 -16.53921752 3.81952647
0.00016501 0.00020891 -0.00000586
8.50197395 5.98071604 -15.91125937
-0.00044931 -0.00003555 -0.00006187
9.18788630 -1.40634330 5.01000094
-0.00001833 0.00003006 -0.00014048
-5.19337830 2.79268263 8.35306554
0.00033279 -0.00029879 -0.00000636
-10.53816871 -6.01162777 -14.91016343
-0.00046636 -0.00057311 -0.00023094
0.51525144 6.10442998 8.58105827
0.00023131 0.00010788 -0.00035263
11.97603561 7.56635456 -2.84874254
0.00040429 -0.00012881 0.00015228
4.11267067 -12.82330386 7.17610057
0.00023712 -0.00015820 0.00044304
13.73108975 -19.05834668 9.40349811
0.00020525 0.00018655 -0.00013024
-12.90646670 12.33801792 -4.48624288
0.00009927 0.00000479 0.00041872
-1.73161349 13.29048833 -11.40256792
0.00007088 0.00007665 -0.00030876
-10.93783935 20.17503588 -25.29525689
0.00022626 0.00005045 0.00023598
9.79707257 10.01642299 11.09899924
-0.00021380 0.00002147 0.00025664
2.83597116 -1.30919958 -2.20453299
0.00005095 0.00015653 -0.00000748
-8.77491512 2.77774948 0.20933719
0.00000165 -0.00001394 0.00030631
-2.04735206 -5.48649166 31.41840494
0.00025617 -0.00008131 -0.00018679
-19.07573176 17.31013974 -4.04058133
0.00023661 0.00012850 -0.00025012
7.12460743 -12.13857223 -8.04941343
0.00014744 0.00028105 -0.00041019
2.24731081 23.53637437 16.19065449
0.00003254 -0.00010336 0.00006496
0.55261721 -4.65056272 -8.95378080
0.00011308 0.00038827 -0.00034701
-5.44464695 12.90516916 1.05813942
-0.00011889 0.00000257 0.00005743
-5.23854590 -1.36038425 5.52082877
0.00023254 0.00040073 0.00016948
22.51669079 -1.21575443 -12.68742251
0.00006194 0.00014838 -0.00024313
-23.49921316 9.66918059 15.21298382
-0.00010440 0.00013642 0.00007494
4.32281518 4.67932725 4.95377747
-0.00069547 0.00035564 -0.00027436
-22.48282322 -0.11586526 5.40273146
-0.00020406 0.00003770 -0.00038163
6.48233568 0.58103415 0.98236929
0.00006419 -0.00017522 0.00026849
-6.55656719 -3.30139236 15.59862372
-0.00000696 0.00020419 0.00013405
9.43651698 24.70110957 -13.47719711
0.00020761 -0.00027615 0.00042362
12.98610652 4.20106808 -6.93089012
-0.00001370 0.00007816 -0.00002140
20.96565328 0.86226859 1.44220196
0.00000350 -0.00024346 0.00005673
16.92030135 -6.36494872 -2.35966067
0.00021642 -0.00015295 0.00012522
-31.40800183 21.25589961 -13.24098639
-0.00034647 0.00001481 0.00012985
10.44121667 -22.26932979 -2.85122803
-0.00014694 -0.00005537 -0.00004140
11.28560765 -16.06071481 2.69199408
0.00000839 0.00020421 -0.00032401
8.49379989 -15.11771553 1.69398463
-0.00028591 0.00025585 -0.00038485
10.18776488 17.44857407 -15.48821315
0.00036685 -0.00002032 -0.00093597
7.16352178 16.67889405 -15.52852079
-0.00046797 -0.00006876 0.00059976
-0.52659143 -2.55449374 -1.98055682
-0.00070379 -0.00016370 0.00042242
-2.62969600 -4.64776931 -1.66934084
-0.00010005 -0.00013294 -0.00096038
-4.95585074 11.98627185 6.96894422
-0.00008382 -0.00047170 -0.00002029
-4.34658877 13.34366078 4.58576989
-0.00088815 -0.00040025 -0.00074855
-4.01588460 -9.12085116 -7.72436475
-0.00053309 -0.00030614 -0.00060191
-1.89038538 -8.24224717 -5.85992844
0.00090299 -0.00076680 -0.00110089
13.08925232 -13.86898206 5.01161359
-0.00124700 -0.00028703 -0.00046139
15.09042840 -16.07244499 4.54734200
-0.00016508 -0.00017991 0.00023535
-4.43352306 -16.63750472 2.65865985
0.00007810 0.00033467 0.00071909
-6.65636194 -18.83561066 1.80032885
-0.00078004 -0.00011360 -0.00069439
-6.40633403 -15.21560334 15.02236360
0.00105285 -0.00048830 0.00050290
-6.09699492 -14.49326044 17.80164604
0.00041095 0.00030798 0.00065885
13.49716269 20.65949105 24.71737313
0.00145016 0.00050141 0.00011787
12.07917053 21.78918452 26.92465252
0.00043310 0.00039488 -0.00020138
-8.63499286 17.68083849 16.39866464
-0.00033521 -0.00096052 0.00082149
-10.50363391 15.46365995 17.56222199
-0.00020505 -0.00038513 -0.00106138
-3.35751185 5.51866126 -5.44972483
0.00028679 -0.00041833 0.00047241
-2.24524026 4.11733704 -7.50494053
0.00023740 0.00096569 -0.00079696
-6.70189763 -13.67590110 11.33760938
0.00004333 0.00001962 -0.00049661
-7.66442582 -11.15084807 10.88969779
-0.00001490 0.00044867 -0.00016502
2.76248366 8.09808698 -7.84663553
-0.00079118 0.00053389 0.00093472
3.86388501 6.48105425 -5.85886173
-0.00042336 -0.00034353 0.00077172
-17.58061628 -9.54935354 13.22845242
-0.00016211 -0.00027822 -0.00025897
-17.02424361 -6.65954581 13.54013097
-0.00061481 -0.00051149 0.00058226
0.59394657 -11.19787613 -29.45235121
-0.00019717 -0.00040191 0.00034139
1.96712533 -8.96178568 -27.64468339
-0.00009440 0.00107792 -0.00083049
23.55763954 -6.97401768 26.09424249
0.00017956 -0.00042760 -0.00125246
21.11287581 -8.04096868 24.75966826
0.00031412 -0.00000665 -0.00071913
3.37121238 -7.93443339 -13.15204184
-0.00011133 -0.00115390 0.00102371
1.30435221 -6.99214514 -15.58244222
0.00045917 -0.00013732 -0.00050419
-16.52611456 18.17405555 -5.66907063
-0.00017884 -0.00035149 -0.00031472
-13.54176888 17.83683385 -6.82024771
0.00006001 0.00038027 -0.00039599
-8.41557297 8.72569768 -2.11409496
-0.00077942 -0.00189244 0.00045936
-6.37948058 7.42964946 -0.67851718
-0.00013124 -0.00026786 -0.00102968
-15.77511594 -1.55237556 -8.08601017
-0.00109421 0.00049049 -0.00075699
-17.74868527 0.64436840 -7.95019650
0.00091777 0.00106980 0.00064574
8.14501509 -7.32265977 -19.17333407
-0.00058584 0.00023619 0.00051775
7.56633125 -10.21328277 -20.61713894
-0.00036016 0.00032789 0.00035570
13.66441789 -9.44040317 5.95355824
-0.00035528 0.00017604 -0.00062303
11.79101851 -9.53671329 3.87891925
-0.00020696 -0.00005295 -0.00056233
4.72827335 10.60530957 -21.89713338
-0.00080633 0.00077013 -0.00022868
5.41956498 10.37911388 -19.13680371
0.00003200 -0.00018996 0.00062161
-5.61246746 1.49414156 18.35097490
0.00081307 0.00038436 -0.00040696
-8.54247380 1.70069539 17.49624003
-0.00014884 -0.00000058 -0.00034260
2.47247642 4.36021357 -1.34959643
0.00009058 -0.00001744 0.00036246
0.46882081 4.43179003 -3.66799668
-0.00076851 -0.00048308 0.00011055
0.83571569 -10.98620088 0.84838007
-0.00105804 0.00201070 -0.00122470
0.88311399 -12.34296014 -1.85180391
0.00048290 0.00012079 -0.00023355
-9.47013555 -16.88974612 -11.93520662
-0.00068248 -0.00040678 0.00093500
-10.09814825 -14.19609269 -10.88668004
-0.00017427 -0.00118798 0.00021074
0.41337002 4.11815020 -12.13779501
-0.00028531 0.00009182 0.00046812
1.54389941 4.97552965 -9.42079402
-0.00071058 0.00032746 0.00009374
-10.56337054 -8.73364320 13.93220992
-0.00012240 -0.00003571 -0.00018681
-11.94236608 -10.74250978 11.72357312
-0.00032874 -0.00056797 -0.00013772
10.40218071 -5.88761939 -1.89245533
0.00158813 -0.00011056 0.00090044
9.03493871 -7.82499824 0.03319563
-0.00033003 -0.00000770 0.00048934
-23.17059103 -15.62025881 3.51729469
-0.00016203 -0.00049068 0.00001224
-24.31732274 -18.07652288 3.07120119
0.00004278 0.00027830 -0.00097569
9.04430966 4.26235103 -15.44422160
-0.00039772 0.00044787 0.00077146
9.47601882 6.46023689 -17.36039824
0.00012686 -0.00009166 -0.00100902
9.16423018 0.03185944 6.07924771
0.00011293 -0.00030657 0.00056665
8.82257759 -2.93767805 6.04560269
-0.00041817 0.00038785 0.00036354
-4.20416941 2.34883781 9.82385752
-0.00123872 0.00009658 -0.00055151
-5.25743625 1.26132781 7.15924615
-0.00091712 -0.00055615 0.00069277
-9.82351349 -4.52056915 -14.01644221
0.00064924 -0.00051463 0.00025168
-10.73197103 -7.52703604 -13.55157106
-0.00037313 -0.00021621 -0.00108398
1.04243093 5.34685303 7.01061508
0.00046935 0.00054424 -0.00051621
-1.19364591 6.79451046 8.17518194
-0.00013498 0.00037284 0.00021487
11.95610176 6.33718245 -4.17105880
-0.00034496 -0.00028692 0.00109986
11.06918723 6.89088179 -1.21870681
-0.00019136 -0.00039303 -0.00093673
2.46764144 -13.41156428 7.45852290
-0.00109259 0.00049736 0.00006507
3.86814646 -11.07734155 7.61646921
0.00054937 -0.00149190 0.00022104
13.43832740 -17.99615392 7.90990890
-0.00012881 0.00021351 -0.00025335
15.51098115 -19.90058049 9.06789700
-0.00101009 0.00056545 -0.00140709
-12.16897709 10.79684473 -3.75250082
-0.00082894 0.00071950 0.00019510
-13.50719114 13.45366830 -3.18924028
0.00099291 -0.00060248 0.00054896
-3.19462971 12.36759709 -12.04706588
-0.00010052 0.00047156 0.00142482
-0.56279854 13.87437508 -12.81261874
0.00061986 0.00054176 -0.00016985
-11.88607435 21.61258013 -25.91662751
0.00030987 -0.00021091 0.00142788
-9.56050827 20.20040151 -26.55173078
0.00061487 -0.00161996 -0.00074515
9.31033216 8.58510581 9.98381878
0.00024774 -0.00030632 -0.00057654
8.82256718 9.89944199 12.67645800
0.00034789 -0.00027323 -0.00114745
3.84629797 -0.43356086 -0.93597398
-0.00062111 0.00038034 -0.00017081
2.77374250 -0.43696499 -4.01117789
0.00003890 0.00038306 -0.00059809
-8.26310603 2.00998460 -1.40984658
0.00085860 -0.00042803 0.00135667
-8.84308583 1.21318900 1.19495657
-0.00016578 -0.00064878 -0.00045271
-3.17663343 -6.99248917 31.41053296
-0.00027707 -0.00036284 0.00076469
-2.23464058 -4.46182218 32.98678870
0.00056727 -0.00072315 0.00123064
-19.74927004 19.03557963 -3.61709062
0.00082863 -0.00086567 -0.00045869
-17.91783871 16.77566220 -2.58885600
-0.00072617 -0.00061803 -0.00027096
8.18672763 -12.03000301 -6.40279924
-0.00098483 -0.00084475 0.00043677
6.63048274 -13.91922040 -8.13462461
0.00070313 -0.00028846 -0.00016128
1.28039635 22.07875349 15.85377459
-0.00147040 -0.00029381 -0.00064914
1.26414271 24.88505648 15.19005318
-0.00058222 0.00042125 0.00054058
-1.03401792 -5.77857762 -8.50252858
0.00048309 0.00000571 0.00023152
2.09294421 -5.52068126 -8.50741467
-0.00069766 -0.00001117 0.00040631
-7.10770390 12.74809447 1.98619956
0.00049563 0.00026515 0.00008645
-5.34133986 11.21998935 0.47504894
0.00146585 -0.00053848 0.00085337
-4.18367133 -2.85971805 6.03666855
-0.00034919 0.00030199 0.00047608
-6.68417115 -2.10834047 4.33458600
-0.00051011 0.00022678 0.00073237
23.21397891 -0.94061148 -14.40958476
-0.00017400 -0.00078699 -0.00011941
23.83117907 -2.31207938 -11.83380437
0.00030405 0.00038287 -0.00012500
-25.18607041 9.20970510 15.90789521
-0.00066039 0.00015362 -0.00094792
-24.05565373 10.59466101 13.69954512
-0.00068700 0.00047528 0.00002448
5.57758566 5.51841480 6.01851359
-0.00053402 -0.00008035 0.00125698
4.85919605 3.90033742 3.34413646
0.00025446 0.00067059 0.00026990
-20.73832487 0.56252069 5.31226928
-0.00042624 0.00022576 0.00034300
-23.26253996 0.69321459 3.84637770
0.00028277 0.00041634 -0.00001109
7.72907384 0.49269779 -0.35820168
0.00041981 -0.00001138 0.00002355
7.34185785 -0.40036366 2.34986818
0.00107490 0.00060426 -0.00003043
-5.23682531 -4.18642058 16.58919419
-0.00039006 0.00038789 -0.00125495
-7.12936622 -1.93413246 16.73139965
0.00062729 0.00064729 -0.00005238
8.78437577 23.63733158 -11.93762577
-0.00036036 -0.00013550 0.00086700
11.22609297 24.83094474 -13.28983216
0.00026714 -0.00038200 -0.00118200
13.80160359 5.60934841 -7.96863699
0.00081210 0.00018712 -0.00017840
11.55709988 3.85701882 -7.97632968
0.00028139 -0.00028752 0.00033284
20.67873556 -0.18999421 -0.05205160
0.00097380 0.00074675 -0.00036429
19.88269234 0.09353839 2.85285074
0.00026202 0.00061340 0.00058807
18.05737681 -6.94487593 -3.83254456
-0.00055194 0.00021151 0.00006708
17.06100430 -7.75972474 -1.05791203
0.00065396 0.00030439 0.00044208
-30.75382364 21.43893090 -11.52232993
0.00042371 0.00064307 -0.00039694
-29.84987974 21.57397699 -14.25001487
-0.00022644 0.00014424 0.00015990
10.10535157 -21.79626592 -4.63827841
-0.00017752 -0.00031397 -0.00070216
11.43872978 -20.93567759 -2.02194269
-0.00077448 0.00092267 -0.00010661