First atomset in PBE400 file s0018/md081.r
-13.98572791 -6.05609681 -22.87143594
-0.00036194 0.00022212 0.00019822
2.62285852 9.45849799 23.60790674
0.00064924 0.00029168 0.00012290
-8.90684727 14.25327997 -6.87724327
-0.00000177 0.00046837 0.00017222
-13.05484845 -2.68931965 9.31023197
-0.00012875 0.00030144 -0.00009603
6.86734365 -5.64838547 -16.27056166
-0.00015922 -0.00018175 -0.00033641
-6.02375248 -0.50797321 -5.46017648
0.00012554 -0.00018560 -0.00039088
4.06234372 -0.40636008 7.15168620
-0.00033687 -0.00050569 0.00011908
-4.85558326 -0.88220823 13.07604139
0.00023344 0.00060755 -0.00007092
11.92144278 -21.29611436 0.17975168
0.00010490 -0.00050809 0.00004490
0.22154693 1.28643538 12.77730718
-0.00018711 -0.00058090 0.00008591
-1.59091281 6.45321831 -6.58023884
0.00009141 0.00010386 -0.00014756
14.79069915 -17.62768272 6.12270008
-0.00004122 0.00000527 0.00002444
6.38744206 -12.74839525 -10.18108096
0.00005705 0.00013847 -0.00057178
-14.83567743 5.73787139 -22.43264254
0.00020455 0.00019916 0.00036889
3.71983547 0.14485512 1.86772035
-0.00014468 0.00033529 -0.00010927
0.77208394 -4.73975552 -16.82857877
-0.00002467 0.00005429 -0.00012506
18.18721287 -7.02256502 5.71409038
0.00048172 -0.00030527 -0.00015440
-13.02075197 10.96692000 22.79731023
0.00004620 -0.00029064 -0.00014969
-9.70234029 -3.18448148 -9.48930672
0.00029534 -0.00003113 0.00009323
7.34199976 3.32665401 -7.82951832
-0.00030635 0.00022370 -0.00001932
-1.82993331 -8.91057886 2.36007419
-0.00006843 0.00024045 -0.00003678
5.55542837 5.65594206 -3.67875998
-0.00007603 -0.00008686 -0.00019856
-15.98500156 -11.43911907 -5.08197999
0.00006304 -0.00009129 -0.00022352
-8.82444559 17.99685785 0.08836750
0.00016781 -0.00017159 -0.00004630
1.90980018 4.43367415 -23.41329484
-0.00040866 0.00009237 -0.00023173
19.47089928 -15.99103083 6.48799889
-0.00032008 -0.00002337 0.00006680
9.02754293 7.30597241 6.26462837
0.00018331 -0.00004578 -0.00030380
9.01322961 21.76386892 -6.42306851
0.00013938 -0.00004919 0.00013447
5.97790950 4.30640731 -13.80422839
0.00036330 0.00009429 -0.00016921
4.17902175 -2.34289319 -11.45770884
0.00018901 -0.00011955 -0.00002187
-1.50904442 18.13908091 22.58746968
0.00016541 -0.00024367 0.00006656
1.53486134 -11.02735342 7.30484886
-0.00006677 -0.00000273 0.00006895
0.92504233 -1.32731202 -2.26027343
0.00032536 -0.00014279 0.00001022
-3.97231988 -13.93797227 -1.63732079
0.00007413 0.00006219 -0.00034634
-9.44492413 -10.74909314 5.88787652
-0.00019036 0.00000107 -0.00029736
17.42097412 26.01367901 -13.41232342
0.00010867 -0.00022829 -0.00014516
17.90473709 -8.22433803 12.03981448
0.00000160 -0.00026339 -0.00008346
-21.51766503 -15.38727385 -12.77458268
0.00003364 -0.00002270 0.00001761
4.60955524 -8.90106476 11.29135307
0.00003897 0.00000060 0.00013140
-17.69352470 10.60478673 -19.48806592
-0.00026387 0.00009455 0.00041306
11.06753658 9.01901441 11.16101017
0.00025172 0.00001612 -0.00006262
4.04584863 -7.12346263 1.07967794
0.00010503 0.00001273 -0.00000022
-10.73805444 0.77960326 -4.48804714
-0.00018148 0.00030392 0.00010266
-2.32412487 -0.96800547 4.95628002
-0.00010108 -0.00013739 0.00003739
-6.86282781 -2.02941496 4.02776447
0.00010017 -0.00013167 -0.00012738
9.42875364 14.42964591 -19.23072237
-0.00021287 0.00005878 -0.00009616
-8.43980105 5.90589051 -10.44334170
0.00024260 0.00046726 0.00014752
-5.21046954 5.00384296 1.05939209
-0.00045653 -0.00046369 0.00035175
20.26267975 -4.96359794 -13.64881506
-0.00000806 0.00017259 -0.00011088
8.65642339 -1.39253137 2.96347695
-0.00006061 0.00001788 -0.00010896
13.30383727 9.65443870 18.79013188
0.00010500 -0.00007036 -0.00020135
16.18033699 13.08355865 0.58451972
0.00029877 0.00013933 0.00019581
-14.06091919 -7.19152345 16.09459190
0.00004260 -0.00005041 0.00008697
-5.87606268 -29.13363570 -4.04508939
-0.00012501 0.00007974 0.00043514
-1.66773584 3.14036232 8.04812866
-0.00013954 -0.00020864 0.00027556
-0.46833759 -8.81496906 -6.39418871
-0.00038740 -0.00031647 0.00023582
2.03505777 10.04326855 18.31059417
-0.00012700 0.00005063 0.00010169
1.03371102 17.97822288 -9.81434496
0.00002714 0.00021567 -0.00014098
-10.04516306 0.66062361 6.52954659
-0.00006078 0.00010060 0.00011993
12.31716186 13.95184421 11.72036723
-0.00011541 -0.00011739 -0.00020013
-11.83670568 5.33385691 -6.33862044
0.00001812 0.00035880 -0.00005333
-4.59284605 -12.79324058 10.41736445
0.00021005 -0.00019665 0.00015739
5.33690250 -4.96548186 -3.72165302
0.00003525 -0.00008674 0.00001616
-2.36159912 2.45919799 -2.78681537
-0.00011575 0.00040164 -0.00024051
-15.71886638 -5.99969112 -23.63719600
0.00008153 0.00085297 0.00052918
-13.88699147 -7.42496292 -21.46596091
-0.00070277 0.00018184 -0.00019386
1.16993974 10.01212909 24.70835055
-0.00106781 -0.00014305 -0.00010786
2.50734856 7.58155208 23.72317909
-0.00023439 -0.00041249 -0.00022150
-7.57799188 14.57450653 -8.06559455
-0.00008206 0.00078959 0.00052581
-10.36954792 15.40964442 -7.32044673
-0.00025350 -0.00044391 -0.00019504
-13.91760151 -4.17211090 8.86317099
-0.00034018 -0.00039825 -0.00014760
-11.92573209 -3.32140194 10.58597333
-0.00001366 0.00063935 0.00032052
8.02532886 -6.89213931 -17.15350885
0.00094275 0.00016424 -0.00027887
5.70347271 -6.96802237 -15.54222726
-0.00034215 0.00077713 -0.00140497
-7.78669467 0.09848742 -4.81084068
-0.00080293 -0.00037994 0.00072096
-4.86354053 0.59424608 -4.35175799
0.00015110 0.00088342 -0.00092170
3.41065512 -1.07467062 8.81864166
0.00029907 -0.00041348 0.00066513
5.53739562 -1.47697341 6.54298011
0.00019163 -0.00031792 0.00056984
-5.45824342 0.58778152 12.05582927
0.00045115 0.00045827 -0.00043296
-5.47159460 -0.64058961 14.76734429
0.00018753 -0.00047540 -0.00052836
13.31202662 -21.13097940 1.33689027
-0.00024657 -0.00036977 -0.00035766
10.75401027 -22.65173713 0.92094054
-0.00036401 0.00040189 -0.00061260
1.95975020 0.58559633 12.74407833
0.00003910 0.00109104 0.00024848
-0.83330201 -0.00938717 13.45180100
-0.00002491 0.00020641 -0.00029831
-1.43309384 5.59154738 -8.22586895
0.00086797 -0.00037599 0.00072694
-1.77476371 4.82141411 -5.65198120
0.00081182 -0.00159022 0.00007688
13.28343726 -16.58136858 5.74715642
-0.00102832 0.00041451 -0.00028433
13.95959761 -19.21192284 6.25889818
-0.00036821 0.00015285 -0.00137919
7.69828709 -13.70041916 -11.17987340
-0.00004471 0.00032287 0.00027621
4.80505718 -13.72795953 -10.53104377
-0.00032391 0.00053481 0.00112641
-13.34211157 4.88715693 -23.03635806
0.00049253 -0.00044077 0.00142489
-15.94205964 6.18003056 -23.83127928
-0.00046809 0.00009304 -0.00009887
5.48765320 0.07428697 1.71087427
-0.00081743 0.00027587 0.00116869
3.53205763 0.28583021 3.82440848
0.00073593 0.00113710 -0.00044614
0.45575914 -6.17991231 -17.89420893
-0.00039769 -0.00122104 -0.00006237
-0.26336023 -5.35622159 -15.22130726
-0.00048832 0.00040944 0.00014476
16.45086212 -6.99783359 5.35309202
-0.00001949 -0.00038530 0.00042054
18.72452688 -5.10734314 5.38742559
-0.00049933 -0.00115092 -0.00086535
-14.15047443 11.23061758 21.23502871
-0.00027900 -0.00020279 -0.00006670
-13.47467714 9.26207888 23.24995623
-0.00037832 -0.00037211 0.00042297
-11.14131124 -2.18383694 -8.72192305
-0.00042338 -0.00069301 0.00001760
-8.12357393 -2.27219309 -9.71660299
-0.00066054 0.00018175 0.00087925
6.38663811 4.17285686 -6.56084924
-0.00105603 0.00027515 -0.00026172
6.51664502 3.78211471 -9.42265050
-0.00051452 0.00020974 -0.00009684
-0.66443141 -9.53686721 3.71699732
0.00024404 0.00125210 0.00016390
-3.21599656 -8.55223074 3.55420225
-0.00021974 -0.00071885 0.00027415
4.75106064 7.26826834 -3.95200658
0.00048143 -0.00023157 0.00121652
4.25535005 4.83489696 -2.59674715
0.00087997 -0.00025940 0.00042647
-17.66941028 -11.25912135 -4.54191131
-0.00035051 -0.00046172 0.00031849
-16.06054404 -12.15385710 -6.77295495
0.00060151 -0.00068188 0.00015362
-10.67853548 17.71145098 -0.31573771
0.00030841 0.00035028 -0.00120844
-8.02948328 18.58632523 -1.44391900
0.00077885 -0.00036060 0.00015561
2.74022510 3.14667296 -22.31648456
0.00053098 -0.00070208 -0.00026478
0.88315549 3.32975019 -24.48134855
-0.00060097 -0.00023225 -0.00065940
20.60807774 -17.04248063 7.38488798
-0.00040563 0.00029122 0.00085586
17.69976230 -16.76338733 6.34437539
-0.00089787 -0.00033468 0.00046953
7.90463158 8.60371831 5.55564631
-0.00078443 -0.00022949 0.00029810
8.98721622 6.23221695 4.80499022
0.00101168 -0.00033417 -0.00089698
10.67434016 22.32953143 -5.44683491
-0.00069821 0.00068341 0.00125710
8.43249034 23.49007199 -7.03968700
0.00037678 -0.00066308 0.00019941
5.79255297 2.65195702 -14.48936375
0.00027278 -0.00036839 -0.00043465
7.36002612 5.17865096 -14.67793046
-0.00018385 0.00049139 0.00020244
5.99513807 -2.51682277 -10.98485598
-0.00042383 -0.00148373 -0.00015200
3.23869209 -3.68106070 -10.38108324
0.00025860 -0.00072838 0.00056479
-1.34295237 16.65233245 23.76687348
0.00026182 -0.00010916 0.00022804
-3.28561258 18.04539478 22.10620774
-0.00010778 -0.00027529 0.00022764
2.42118682 -9.89874074 8.49519742
0.00031050 -0.00031743 0.00000385
1.05258313 -12.65714648 8.06544349
-0.00094166 0.00025105 0.00021479
1.99029246 -0.74321881 -0.93835404
-0.00045040 0.00009690 -0.00070878
0.33009135 -3.06496286 -1.83542598
0.00058519 -0.00067202 0.00102845
-4.26433910 -14.37243612 -3.38085055
-0.00020275 0.00083263 -0.00022391
-5.14714608 -12.55422875 -1.25026489
0.00048101 -0.00067785 0.00029354
-8.33690379 -10.58950655 4.26524587
-0.00063751 -0.00058551 0.00014460
-8.38132273 -11.64132568 7.04987601
-0.00071055 -0.00070185 0.00008533
16.30762661 25.15826662 -14.68831615
0.00076345 0.00116712 -0.00065475
16.27713515 27.37827290 -12.39378254
0.00041474 0.00013702 0.00037351
16.16439356 -7.95093232 11.68802992
0.00001402 -0.00033356 0.00021376
18.23044696 -10.14819651 11.54180322
0.00045259 0.00084732 -0.00005350
-21.64399318 -16.83541472 -13.87898423
-0.00010696 -0.00006290 0.00018355
-23.23828229 -14.85316963 -12.25017544
-0.00194425 -0.00043740 -0.00012667
3.84577126 -7.43376087 12.29274539
-0.00028919 -0.00025813 -0.00030203
5.61546539 -9.88547823 12.46239791
0.00029353 0.00116883 0.00100738
-18.31424551 10.09086538 -21.03935974
0.00071584 0.00056099 -0.00074165
-19.14935299 11.20717087 -18.54765562
-0.00035945 -0.00054914 0.00028149
11.19005286 8.40134377 9.36957183
0.00021100 0.00069226 0.00023726
11.49957452 10.89713850 11.49201497
-0.00000664 -0.00019148 -0.00048363
3.88353390 -5.87583320 2.47007250
0.00037264 0.00041759 -0.00030313
2.64493322 -6.75189106 -0.10112360
0.00060029 0.00118137 0.00035157
-10.77910709 2.56307629 -5.13138407
0.00017469 0.00072406 -0.00043587
-11.04054359 1.09158982 -2.69112755
0.00038875 -0.00070411 0.00017242
-1.89074876 0.78282701 5.72202916
0.00064953 0.00088303 -0.00015205
-1.26116424 -2.27682970 5.78760511
-0.00044345 0.00005600 -0.00048694
-5.11884285 -1.35107095 4.32232575
0.00004502 -0.00085762 -0.00014219
-7.25532843 -2.65644006 2.25117725
0.00038166 0.00002102 0.00107471
8.05774547 13.28036294 -19.59866454
0.00085809 -0.00046639 0.00079318
10.75901329 13.35643604 -18.61908578
-0.00084789 0.00013802 -0.00044022
-9.66511168 6.98866180 -11.46530112
0.00075329 0.00012770 0.00032292
-9.30943734 5.43599877 -8.95907653
0.00074494 0.00000564 0.00044101
-4.92057246 6.53785957 -0.04569562
0.00004766 -0.00039707 -0.00025707
-4.49322762 5.69368373 2.58875792
0.00010327 0.00030632 -0.00106490
19.60658544 -3.48841687 -12.58576245
-0.00058831 -0.00064860 -0.00020245
19.12178940 -6.46225588 -13.09099183
0.00005253 0.00016089 -0.00034040
8.63813346 -3.05053437 2.10826230
0.00055649 0.00100768 0.00079777
9.67655186 -1.60099464 4.38939234
-0.00011021 0.00051701 0.00029348
13.79789426 11.17791436 17.99632598
0.00075607 0.00026265 0.00057842
12.50001869 10.14106033 20.33562723
0.00045566 -0.00097386 0.00076306
14.60075639 12.48931491 -0.23357461
-0.00015221 0.00007802 -0.00046355
16.01573899 14.93465399 0.32883512
0.00116100 0.00003879 0.00036530
-15.16340029 -5.73746371 15.69552087
-0.00034212 0.00087048 -0.00057752
-15.00333891 -8.25899159 17.32262928
0.00007307 -0.00079517 0.00003210
-7.20140918 -30.22344074 -4.58980928
-0.00066516 0.00076356 -0.00004134
-6.05866775 -27.55659520 -4.97118192
0.00011116 0.00076125 0.00054091
-0.72145918 2.42975350 9.53137332
-0.00066119 0.00057618 -0.00048739
-3.47540096 3.08943682 8.61291761
0.00124950 0.00025161 -0.00035428
0.63471636 -10.13774664 -5.91115013
-0.00072725 0.00014330 0.00073256
-0.68607981 -7.74617460 -4.87935359
-0.00024121 -0.00033147 -0.00032259
0.58358391 8.81439750 17.53648743
-0.00074919 -0.00044522 0.00026651
1.75864518 10.14559386 20.05113349
0.00048339 -0.00009881 -0.00050395
0.41914952 16.59706309 -8.67828800
-0.00088383 0.00020567 0.00108461
-0.29165408 17.91565413 -11.21386333
0.00027076 -0.00010540 -0.00000361
-11.22054733 -0.11523926 7.74364807
-0.00097526 -0.00102381 0.00055359
-8.68973532 -0.67862487 5.50764736
-0.00061388 0.00032077 0.00011610
12.04953534 14.35033783 9.94087841
0.00001000 -0.00022234 -0.00029384
10.82377623 14.58915128 12.64598682
0.00044353 0.00053918 0.00062995
-13.47923604 5.15035058 -7.14960326
0.00033950 -0.00010435 -0.00059930
-11.35082132 7.23057609 -6.09479034
0.00026235 -0.00089736 -0.00060412
-4.79101839 -14.03376410 8.91416858
-0.00054239 -0.00119601 0.00109587
-5.11858961 -13.83818539 11.88024250
-0.00009856 -0.00009006 0.00056068
3.92773221 -3.64657150 -3.49672272
0.00129248 0.00073449 0.00023697
6.79695777 -4.03271697 -4.18501442
-0.00017557 -0.00020815 0.00050155
-1.32989774 0.90708850 -2.66815138
0.00041134 0.00060729 -0.00005119
-3.07716027 3.13850590 -1.05759066
-0.00035443 0.00076082 0.00030691