First atomset in PBE400 file s0011/md040.r
-1.86701457 -1.39441387 -17.47604958
-0.00009801 -0.00002788 -0.00000317
5.90508912 5.05538196 11.96098193
-0.00004784 -0.00029028 -0.00021356
-26.56012911 5.73749477 4.84667708
-0.00017392 -0.00048472 -0.00030166
-11.67859639 -5.11993524 3.02420851
0.00025722 -0.00007521 -0.00017724
6.74444325 10.67000229 -5.89184933
-0.00015153 0.00016602 0.00000144
-6.59967786 11.54460431 9.69232308
0.00009983 0.00000707 0.00039819
-2.10754423 -7.86524759 -14.25284666
-0.00024480 0.00002782 0.00001952
-11.24958377 10.16559107 -7.48980947
0.00016898 0.00021757 0.00009109
13.43061987 -8.42220103 -2.55388584
0.00017978 -0.00019687 0.00004193
12.11768381 -14.64982611 10.88498124
-0.00018584 0.00020343 -0.00004996
11.47505732 2.93086392 4.48031013
0.00001993 -0.00022620 0.00007816
-1.58951681 -15.32783298 10.15170597
0.00029675 -0.00022846 0.00010369
-21.36404738 -13.20053774 -15.77517050
-0.00033521 -0.00015248 0.00009411
-3.95032455 18.79626507 2.26749993
-0.00029615 0.00021683 0.00005873
3.51146481 8.05686789 -0.21673359
-0.00010521 -0.00002878 0.00023330
0.31615614 4.64759327 -5.96334722
0.00004721 0.00023424 -0.00010546
2.86994132 8.95346484 -9.92201853
0.00028205 -0.00018459 0.00012984
7.31487841 5.78373915 -2.84716768
0.00014571 -0.00022618 -0.00016271
7.82467295 0.58154044 9.54948517
-0.00015533 0.00000963 -0.00028497
-10.93223624 5.87888370 -4.66225755
-0.00004272 -0.00012523 -0.00016717
10.73972963 20.91900011 -24.53967553
0.00012124 0.00008217 0.00018316
11.86827943 3.79398497 -12.51217188
-0.00003468 -0.00004590 0.00021686
-1.56042817 16.10628670 -5.93083195
0.00024500 0.00003457 0.00015651
-18.39478971 -5.32825648 -12.25460916
-0.00018676 -0.00018066 -0.00020687
6.11517688 -12.00089554 3.42290756
-0.00002441 0.00023048 0.00002963
-21.70455176 -9.29447906 -1.91482632
-0.00011318 -0.00012815 0.00025589
-6.59468474 -11.03813759 -8.67631916
-0.00013347 -0.00007093 0.00039598
-1.12100555 -26.32923892 -7.96331636
0.00012337 0.00022236 0.00003394
-12.76460413 15.90363378 -8.23619443
0.00031507 0.00011352 0.00020580
-11.27100789 1.79776059 -7.25431282
-0.00008487 -0.00006464 -0.00026552
13.29731420 -1.67194009 6.87072198
0.00008750 0.00006491 -0.00057806
-4.41696977 9.66685995 -22.49901502
0.00023293 -0.00017519 -0.00025779
-4.72542648 -9.30695092 -2.64506150
-0.00008387 0.00005595 0.00041786
3.67147310 -1.79013012 14.96899407
-0.00012417 0.00009403 -0.00022623
2.16089519 -23.13657574 9.94646039
0.00006168 -0.00007762 0.00020435
-1.67532719 0.38358598 -4.46517122
0.00000722 -0.00013635 0.00018344
25.31840235 -1.01094548 -0.73975844
0.00003738 0.00025018 0.00020278
4.55447934 16.76974710 5.49892872
0.00000414 -0.00016825 -0.00016525
0.98168684 -5.55224119 1.05493893
0.00011802 -0.00020641 -0.00053172
6.95993936 2.02915537 -7.46853025
0.00030903 -0.00004425 -0.00011791
0.45274298 1.95922490 3.25749867
0.00008081 0.00015311 -0.00002829
-0.79119112 -9.89338265 -18.85219256
0.00006816 -0.00009564 -0.00020223
-0.65393738 7.88653884 20.90835508
-0.00030719 -0.00010443 -0.00029294
6.62480310 -1.75315055 4.95163418
0.00003595 0.00010537 -0.00015510
7.54693793 -12.61551966 8.64979374
0.00010049 -0.00024708 -0.00006572
-12.15438122 8.59238183 5.17006553
-0.00002903 0.00003860 0.00022529
16.03183148 -5.92878436 15.81173733
-0.00024049 0.00022180 -0.00007440
32.73014113 -7.74377364 -13.78099435
0.00016521 -0.00005302 0.00006647
-8.57272409 -1.27534220 -4.71821451
0.00032047 0.00013110 0.00002952
-19.07611067 5.75185037 4.59910364
-0.00016570 0.00006611 0.00023555
-9.53303473 17.18446584 9.41174492
-0.00027575 0.00013047 -0.00042462
8.24175029 1.32465294 0.52704379
-0.00009980 -0.00038306 -0.00009963
-9.82373263 9.40858050 -0.09050065
-0.00035011 0.00034958 0.00028717
-5.12720304 -3.22689818 -11.25817365
-0.00008499 0.00025073 -0.00002223
17.65702183 1.67868433 31.08733557
0.00031431 -0.00031351 0.00003918
-7.83059490 -19.86073810 24.80439060
0.00022882 -0.00009669 0.00036078
-1.08571716 3.47827750 12.52947621
-0.00004200 0.00010739 -0.00015712
-5.87010659 1.82809618 -10.62859081
-0.00003656 -0.00017789 -0.00019801
-5.25548890 23.08452907 -0.47267520
-0.00033089 -0.00033290 0.00008461
-7.18233409 -7.29743181 5.07081198
0.00004826 0.00007465 0.00005418
7.64545524 -8.53018106 19.85890708
0.00024712 -0.00010647 0.00004651
8.02204971 -7.96575392 1.32419563
0.00009193 0.00025440 -0.00031972
1.27930437 -9.50754068 -10.26527302
-0.00008295 0.00027992 -0.00023206
5.63780267 -3.48294846 -3.60066608
-0.00003892 -0.00012203 -0.00002565
-2.94568661 -2.45522415 -18.51887607
-0.00032566 0.00085851 -0.00118564
-0.95064579 -0.19215471 -18.67622418
-0.00013953 -0.00016843 -0.00047725
6.21662140 3.84805225 13.37107996
-0.00007733 -0.00036724 -0.00018755
6.29172482 4.15527233 10.30376141
-0.00114509 0.00052877 -0.00085496
-27.36937991 7.09779827 3.90317099
0.00013824 -0.00004581 0.00065540
-27.77606722 4.78423266 5.77645306
-0.00007969 0.00018411 0.00081516
-13.20478751 -6.28057649 2.64827305
0.00018295 -0.00069174 -0.00051860
-10.46209522 -6.42445538 3.56769580
-0.00022978 0.00017150 -0.00128887
5.60691187 9.87935652 -7.29622899
-0.00079407 0.00070204 0.00099939
7.28168901 9.04555873 -5.09785129
-0.00010701 0.00004808 -0.00012997
-4.81151045 11.43923125 9.15475556
-0.00027154 -0.00110767 0.00029197
-6.36451481 11.73863917 11.63454233
-0.00015742 -0.00051718 0.00078430
-0.75176342 -7.91912611 -12.89769976
-0.00039314 0.00009864 -0.00025813
-2.14945055 -6.01326207 -14.55935478
0.00008786 -0.00029571 -0.00036561
-9.59314540 10.99600572 -7.50888230
0.00009908 0.00033276 0.00012508
-12.82057224 11.24603467 -7.17293662
0.00059869 0.00025540 0.00053010
11.63575947 -7.97919545 -2.87016548
-0.00040311 0.00058275 0.00072564
14.01488491 -6.97932569 -1.53004651
0.00006337 0.00005170 0.00067647
13.86911052 -14.18856519 10.38112750
0.00067648 0.00003124 0.00021102
11.88292987 -14.31757651 12.75887068
0.00009042 0.00008314 -0.00046802
10.44428039 1.90325441 3.36158913
-0.00012372 -0.00029544 0.00058482
11.84339743 1.78380848 6.02061977
0.00054094 -0.00013202 0.00123472
-0.26686428 -13.97122394 9.67766942
-0.00003496 0.00073088 -0.00051139
-2.52483654 -15.82612567 8.52754019
-0.00014959 0.00002765 0.00004806
-22.28242230 -12.43628383 -17.30555404
0.00101987 0.00027800 0.00013616
-20.83808881 -14.86739898 -16.38940911
-0.00028100 0.00011184 -0.00064601
-5.18957414 17.72518973 3.02198968
-0.00053056 0.00001775 0.00021513
-4.81229961 20.07244224 1.17694408
0.00007216 0.00039896 -0.00029789
3.36807812 6.88017418 1.14282116
-0.00087244 0.00033643 0.00107609
2.10468639 7.55705533 -1.38803858
0.00020626 0.00068119 -0.00024591
-0.01407285 4.25624377 -7.79287755
0.00030941 0.00074466 0.00036381
-0.51081383 3.03372516 -5.23749581
0.00006380 0.00005357 0.00003129
2.01254895 8.07715472 -8.55309297
-0.00013892 0.00049580 -0.00039751
3.72485307 7.51271327 -10.82822659
-0.00002558 0.00021096 0.00065982
6.49430151 4.57664123 -4.02062504
-0.00026211 -0.00018791 -0.00046617
5.97607777 6.71848149 -1.66571959
0.00021197 0.00054792 0.00009903
6.33833290 -0.05664509 10.21626528
-0.00026982 -0.00006346 0.00000507
7.86491349 -0.58715976 8.09135435
0.00030136 0.00073664 0.00011444
-11.33927844 7.56556055 -5.34987114
-0.00024592 -0.00051057 -0.00054575
-12.53443014 5.65770499 -3.59147637
-0.00005092 -0.00020587 -0.00121065
11.81333435 21.64916070 -25.95224814
-0.00091776 0.00003490 0.00079517
11.69516009 20.01110779 -23.08892825
-0.00002441 0.00038598 0.00106357
11.69806976 5.60202135 -12.44384256
0.00044955 -0.00039297 -0.00046818
10.23992536 3.18250426 -13.25999988
0.00054040 0.00042808 -0.00050496
-0.42273318 15.63330359 -4.47947191
0.00020655 -0.00052348 0.00022516
-3.26922553 15.69713726 -5.48951618
-0.00018817 -0.00049243 0.00079119
-19.36209120 -4.55972086 -13.64466791
-0.00030505 0.00085745 0.00071139
-19.71132264 -6.46707928 -11.54271334
0.00003093 -0.00072442 -0.00039071
5.80834630 -13.74093874 2.97712378
0.00089364 0.00034183 0.00070154
6.67140197 -11.98006874 5.27681357
0.00055370 -0.00081257 -0.00010161
-21.42491740 -10.62939226 -0.75264863
-0.00043668 -0.00022799 -0.00002469
-21.98280816 -8.00793993 -0.48802954
-0.00070790 0.00015308 -0.00077903
-4.94883118 -11.12703460 -7.75099832
-0.00076253 0.00044779 0.00020213
-7.13023916 -9.15356336 -8.37808722
-0.00038176 0.00013138 0.00013015
-0.97708777 -27.93705594 -7.01500451
-0.00078589 -0.00067314 0.00067972
-1.20652537 -24.87245290 -6.75071555
-0.00050576 0.00011253 0.00033806
-13.90486381 15.48809246 -6.83629157
-0.00010691 -0.00045401 -0.00021853
-13.40560611 15.14929160 -9.81621001
-0.00003809 0.00094618 0.00052057
-10.75167490 3.51500688 -6.54808689
-0.00035666 0.00017854 -0.00059264
-10.76671242 2.08461692 -9.01059536
0.00004269 0.00018365 0.00112587
12.17569490 -2.67048804 5.81156316
-0.00014001 0.00018102 0.00071621
13.79236728 -3.06865848 8.06099896
0.00120686 0.00045174 -0.00010681
-6.26137129 9.92494839 -22.76283839
-0.00121793 -0.00033013 0.00104993
-3.85183029 8.73208482 -24.00672480
0.00024313 -0.00050388 0.00005604
-4.20677018 -10.20513330 -1.01924362
0.00094030 -0.00095382 0.00073050
-6.56500839 -9.34670675 -2.58744468
-0.00099926 0.00044291 0.00013247
1.88965279 -2.21962269 14.71135435
-0.00076080 0.00058928 -0.00065697
4.70445440 -2.50391248 13.63766500
0.00095676 0.00066580 0.00074412
1.03843664 -23.04010303 8.50593155
0.00078888 0.00043200 0.00033117
1.16701711 -21.99098747 11.06804922
0.00013860 -0.00052147 0.00068666
-0.24963618 -0.18479618 -3.38588776
-0.00007859 0.00034891 0.00057765
-3.25415328 0.38447087 -3.31838067
0.00026534 0.00040764 0.00030180
26.83680362 -1.23272758 -1.80156218
0.00023632 0.00080912 0.00055992
25.20463348 -2.77668725 0.10656131
0.00007345 -0.00020201 0.00057763
4.39652658 14.96689636 5.75578293
0.00017325 -0.00040773 -0.00090200
5.97257233 16.71614714 4.42419206
0.00011572 -0.00053247 -0.00041888
-0.81590933 -5.29898226 1.70858848
0.00018136 0.00116891 -0.00018065
1.96483950 -5.96918542 2.51238353
-0.00044230 0.00014714 -0.00025684
5.89460417 0.48798554 -7.54649547
-0.00021674 0.00035865 0.00004691
8.69073522 1.41307457 -7.46871511
0.00025430 -0.00006903 -0.00060257
-0.86697806 3.19966689 3.59831826
0.00023198 0.00051374 -0.00035570
0.83485869 1.23969678 1.61381276
-0.00052489 0.00009640 -0.00177673
-1.92880688 -10.97236203 -19.72627166
0.00012985 -0.00024857 0.00070264
-1.58375452 -9.26818368 -17.37879617
-0.00097173 0.00007770 0.00021614
-0.47043694 9.56709458 20.06711858
0.00063889 -0.00034976 -0.00082064
-0.59576581 6.78821286 19.43523933
0.00002226 0.00002782 -0.00004009
4.92390559 -2.07570124 5.51441244
0.00084865 -0.00030583 0.00041924
6.48301420 -0.99880792 3.32719034
0.00040061 0.00006062 -0.00072461
6.57063546 -13.79025900 9.73543916
-0.00055300 -0.00011800 -0.00039119
9.10563225 -13.65620246 8.43900975
0.00127615 -0.00122260 0.00058081
-10.41243406 9.08577752 5.66048403
0.00144189 0.00039873 0.00007752
-12.18007230 6.81866251 4.90624397
-0.00002996 0.00158271 -0.00045183
14.18464639 -6.07982703 15.92178536
0.00082678 -0.00060163 0.00053924
16.56330839 -4.87496493 14.31077572
-0.00079262 -0.00091302 0.00132781
31.87196954 -9.24888301 -14.75211752
0.00010771 0.00024012 -0.00105582
31.42146927 -6.45577665 -13.58964363
0.00022252 -0.00042672 -0.00065371
-8.26909990 -2.95039099 -5.59564945
0.00012990 0.00063047 0.00002195
-9.45295392 -0.31356703 -6.07174892
0.00035180 -0.00037426 -0.00055134
-17.31682378 5.18189163 5.03783167
-0.00036237 -0.00014976 -0.00057016
-20.26289273 4.39746750 4.40042110
-0.00032133 -0.00038565 0.00019207
-8.45963089 17.52763852 10.84376511
-0.00057672 0.00033421 -0.00014308
-11.40165989 16.76836895 9.70626447
-0.00010199 -0.00021006 0.00099206
9.22943414 -0.21286745 -0.19946027
-0.00081209 -0.00091444 -0.00028733
8.12350397 2.90448044 -0.59726838
-0.00056819 -0.00035417 -0.00058203
-11.22800646 9.29571074 1.09997038
-0.00033232 0.00049234 -0.00104579
-10.11550966 10.93260947 -1.00139137
-0.00049579 -0.00023044 -0.00088284
-5.50252650 -1.25400658 -10.99695506
-0.00005141 0.00016911 0.00013296
-3.39545835 -3.47015807 -10.49357584
-0.00067892 -0.00019312 0.00012500
19.00607151 0.69865432 30.24914111
-0.00015327 -0.00035685 0.00029531
16.00518803 1.01672829 30.43492114
0.00162753 0.00062350 -0.00049695
-9.38901931 -20.27974853 25.77793881
0.00060443 0.00007780 -0.00020723
-8.05357854 -18.33894449 23.71883085
-0.00067631 -0.00108968 0.00097668
-1.04210734 5.14908694 11.63536184
-0.00061536 -0.00003069 0.00081939
-2.95458748 3.31844513 12.71401346
0.00013853 0.00108990 -0.00005698
-7.47540016 2.85203447 -10.23264729
0.00058887 -0.00023932 0.00075618
-5.67057134 1.88294636 -12.59186163
0.00124807 0.00089408 0.00000152
-6.59331871 22.70166227 -1.73356840
-0.00006649 0.00081935 0.00099551
-6.12372541 24.67342450 0.30509826
-0.00049069 -0.00085246 0.00043695
-7.71429549 -7.26925768 6.90427811
0.00014489 -0.00003836 -0.00090672
-6.32514092 -9.02150551 5.06673634
0.00112681 0.00115749 0.00075447
6.22904349 -7.34495572 19.51398836
-0.00029617 0.00004905 -0.00060316
6.62861283 -10.03254047 19.53003163
-0.00117391 0.00055463 0.00067855
7.36869664 -9.79008420 1.63462330
-0.00003270 0.00002993 0.00061031
7.55590988 -7.46930506 -0.39242338
-0.00013571 0.00077420 0.00064355
0.49799221 -9.07005837 -8.63482380
-0.00041416 -0.00007572 -0.00073316
1.84533861 -11.31852164 -10.16452179
0.00027562 -0.00048316 0.00021560
7.22801530 -2.68734430 -3.26504860
0.00063931 0.00095645 0.00012647
5.07296551 -2.99293660 -5.36136015
0.00049948 0.00082447 0.00030854