First atomset in PBE400 file s0013/md023.r
-4.14737554 -24.23643507 15.89415630
-0.00005205 -0.00009100 0.00004128
12.00381706 -1.81005858 26.27995290
-0.00023284 0.00016329 -0.00013705
15.62815438 -7.85278850 9.39472093
-0.00021674 -0.00029757 0.00014211
-17.70216132 -9.44052779 6.33252046
-0.00003325 0.00017366 0.00035760
-7.66359424 -14.00628999 15.39475469
0.00037150 -0.00001691 0.00021436
8.96890357 1.06536680 5.84184606
0.00002503 0.00009608 -0.00041843
20.76233163 4.02436778 -5.24668575
0.00017943 -0.00000253 0.00004994
-0.10211600 1.11844519 13.03211800
-0.00016308 -0.00028494 0.00021002
-3.70066545 -8.12055532 1.93609926
0.00016801 -0.00021105 0.00038880
-23.96631923 12.49293864 9.38160382
-0.00008323 0.00012526 -0.00015502
1.78622321 -7.31689107 0.27456319
0.00013812 -0.00008575 -0.00004055
10.19192929 13.72584138 -6.63555541
0.00016422 -0.00010906 -0.00012858
-20.33563440 5.93163664 7.08174279
0.00006630 -0.00002728 0.00008532
-14.78138944 14.69030752 -1.05523525
-0.00007410 -0.00017276 0.00009409
1.72462422 10.68625433 -18.43493505
0.00014586 0.00017959 0.00030639
20.42399963 -5.89115364 18.79603034
-0.00010642 0.00002927 -0.00010366
0.36565800 4.29090651 1.54697795
-0.00019010 -0.00032180 -0.00001294
20.75903206 -1.43760595 -15.16752619
-0.00014159 0.00025579 -0.00002919
-6.29544240 -12.75928012 0.86995797
0.00016834 -0.00001320 -0.00027574
8.24550078 19.90498458 22.30068792
0.00021457 -0.00009918 -0.00007462
-9.29991550 18.59077775 5.77465882
0.00000390 -0.00024105 -0.00038257
15.15557257 13.95960657 -4.69582386
-0.00031522 0.00013781 0.00004052
3.24258420 -10.60939099 -9.17776950
-0.00024528 0.00047045 -0.00000523
15.89890480 -0.57022480 -15.69148016
-0.00003986 0.00014247 0.00000201
22.91080599 -6.02037532 9.19473087
0.00009391 -0.00008109 0.00009165
2.35276599 -3.18783911 11.88952674
0.00022160 0.00032538 -0.00022970
-14.76957722 7.14939116 -0.24290993
-0.00023020 0.00007213 0.00003262
-9.19693232 -1.66002874 -6.37032050
-0.00030806 0.00018279 -0.00027386
8.86623690 1.23194261 -10.19409336
-0.00013909 -0.00005221 0.00011177
-8.63612587 0.35527868 -1.45473382
0.00034784 -0.00019181 0.00004265
1.62038953 -21.75473752 -3.14080472
0.00015314 0.00006507 -0.00007284
-6.86441597 6.59517892 9.66581506
-0.00026310 0.00005894 -0.00015580
-12.67447872 -9.26143106 3.44175928
-0.00008704 0.00012989 0.00017044
-9.09061531 8.84368009 -3.24375234
-0.00034483 -0.00022178 0.00025955
-9.36762927 -0.10387742 12.69898109
0.00003646 0.00012132 0.00010562
10.23603706 -7.29239433 12.05870604
-0.00012143 0.00001650 0.00005267
7.15023003 -3.04751906 -12.99160892
0.00009298 -0.00015069 -0.00007444
3.86779600 2.43533385 15.82745571
-0.00019671 0.00014700 -0.00019192
-3.54549677 -16.01743217 5.81921293
-0.00024129 0.00011558 -0.00009242
4.52795534 18.44615450 -7.53089434
0.00023097 -0.00036890 0.00009315
25.93202056 -6.03514339 5.22861005
-0.00008474 0.00009477 -0.00003097
5.39873750 4.39434101 2.86444028
0.00014434 0.00037439 0.00009343
11.03409266 28.74229738 -8.73887756
-0.00000767 0.00044061 -0.00030774
-4.79103657 -10.77583717 6.84168583
0.00011697 0.00007139 0.00009303
-3.19770731 12.44689444 -5.36448676
-0.00004444 0.00013549 -0.00014087
-25.23827320 -12.88637815 13.53702622
0.00011273 -0.00029513 0.00015435
-9.40295108 -19.46746988 -17.50560978
0.00017095 -0.00015491 0.00024625
2.34106677 10.64328388 -0.13835579
-0.00032729 -0.00009832 0.00035271
-1.50320958 3.62670478 8.52769622
-0.00008262 -0.00019457 0.00020482
-11.70208348 4.08610558 -27.01918283
-0.00008889 -0.00019278 0.00012238
-18.04651826 10.57836632 -4.31690395
0.00002583 -0.00005483 -0.00027442
-5.12781546 4.20617651 -0.63878051
0.00000771 0.00009578 -0.00008625
7.16095217 -11.66055335 10.81874322
-0.00037983 0.00010778 -0.00005016
-4.47597984 -3.28135053 -23.69173637
-0.00062928 0.00005061 0.00024322
8.81980637 -2.54894838 -6.19872359
-0.00033361 -0.00007767 -0.00005144
-11.10643636 8.80909716 3.46146234
-0.00022557 -0.00003699 -0.00002767
17.76278766 28.56763647 -9.40282868
0.00017974 0.00010690 0.00013530
5.13478603 5.72743766 -11.67662661
-0.00030834 0.00032852 0.00007576
-12.28164681 -15.11498919 -12.81084718
0.00013648 -0.00029344 -0.00034635
-0.91360122 -0.74477636 -20.63072350
-0.00007334 0.00031740 -0.00010695
-0.02552132 8.26645801 19.31207538
0.00016562 0.00015203 -0.00016691
4.93181913 -25.49592771 3.84294308
0.00034756 -0.00018081 -0.00026041
-5.58959957 -5.26810706 13.75302594
0.00014042 0.00005797 0.00024641
1.49222411 -3.85113196 -3.62210417
0.00018222 -0.00042679 -0.00008895
-4.95713509 -23.19632587 17.23660489
0.00011078 0.00066662 0.00038254
-2.85619506 -23.33692973 15.01824828
0.00017959 -0.00030955 0.00072669
12.69423276 -3.21943406 27.33400374
-0.00008383 0.00069777 0.00039301
13.46033933 -0.78386060 25.63540065
0.00106847 0.00072446 0.00031606
13.95260806 -8.47008545 10.14988319
0.00010413 0.00014568 -0.00008435
16.57734441 -9.30167417 8.48280525
-0.00014379 -0.00060258 0.00001194
-17.45851132 -10.77417533 7.69274568
0.00045576 -0.00088260 0.00006900
-15.96012511 -9.53676199 5.71544518
-0.00046103 -0.00089058 0.00027080
-9.12173813 -13.23405522 14.57199650
0.00017250 -0.00031321 0.00031931
-8.11128947 -14.21406466 17.30999439
0.00091976 -0.00071321 0.00036007
8.77242043 -0.19091781 7.18096702
-0.00162959 -0.00115204 -0.00075692
10.11547397 0.12990960 4.69625798
0.00048789 -0.00000527 0.00083864
21.86664232 5.45506475 -4.68057025
0.00018520 -0.00012360 -0.00051959
20.04592406 4.75536648 -6.81679770
0.00012636 0.00072833 0.00048204
-0.20643827 2.70890956 12.11977499
0.00028433 0.00001557 0.00034531
1.24699102 1.33130070 14.29922553
-0.00080784 0.00026309 0.00018912
-1.88763730 -8.17004859 1.84511870
-0.00135648 0.00009785 0.00020410
-4.31317047 -6.39236617 1.36320249
-0.00120330 0.00034237 -0.00086499
-24.52312562 11.51825057 10.93024971
-0.00035477 -0.00104473 0.00042677
-24.22697686 14.28280237 9.65171086
-0.00013110 0.00035882 0.00081564
1.36683821 -6.14358081 -1.05951766
-0.00040117 0.00088026 0.00008628
2.07813930 -6.69416882 1.99176623
-0.00026926 0.00004544 0.00092075
9.28710266 13.62262391 -5.11497841
-0.00018924 -0.00011629 0.00071493
9.50645746 12.22955803 -7.52878272
0.00104820 0.00048046 0.00021675
-21.12084507 7.49922194 6.58084153
-0.00030063 0.00005690 0.00000762
-19.48510520 5.37995332 5.62154337
0.00049781 0.00066746 0.00008585
-16.20818208 13.55072105 -0.97076813
0.00074973 -0.00001533 0.00014455
-14.32056885 15.27380660 0.76465896
-0.00017801 -0.00124489 -0.00034200
3.41697042 11.50092093 -18.68539411
0.00014543 0.00038605 0.00027351
1.15378946 11.14587665 -16.54444205
0.00007319 0.00067745 -0.00048237
19.36614504 -5.47523064 17.35939797
0.00005451 -0.00023659 0.00041586
21.90391991 -4.84548491 18.57745665
-0.00023928 -0.00020657 0.00006667
0.30396343 2.50241021 2.31325271
0.00074430 0.00049865 0.00046782
-0.30568636 5.74197605 2.44986731
0.00006099 0.00012869 -0.00008896
21.38380520 0.07800048 -14.36083475
0.00072300 0.00003064 0.00015789
20.95282580 -1.00673688 -17.00438215
-0.00116768 -0.00015020 0.00061863
-5.23005931 -14.16753700 1.31542733
0.00012215 0.00042024 0.00021531
-5.25205086 -11.13043677 0.91554037
-0.00066039 -0.00024032 0.00104879
9.78213287 20.45731436 23.33038813
-0.00100406 0.00015379 -0.00003038
8.22951876 18.02469580 22.09628202
0.00075236 0.00090026 -0.00178575
-8.41754463 17.33762424 6.96024097
-0.00091012 0.00040250 -0.00034753
-8.93746028 20.21054322 6.83906573
0.00031293 -0.00013715 0.00076884
13.79713408 14.35252575 -5.79227777
0.00039649 0.00008889 -0.00026425
14.54392401 12.47938816 -3.76287451
0.00029420 -0.00130260 0.00063814
1.59636794 -10.72754848 -9.99991385
0.00044009 -0.00031124 0.00081410
3.53804377 -8.82886356 -8.36593802
0.00098809 0.00012853 -0.00080241
17.75309162 -0.60010537 -15.78762142
0.00041822 -0.00053214 0.00020405
15.11327644 0.91350453 -16.40672222
-0.00072257 -0.00047666 0.00124594
23.73133737 -5.79231101 7.35374914
-0.00099341 0.00015774 -0.00082444
21.42891021 -5.01809798 9.73366254
0.00022292 -0.00079450 -0.00036204
1.32647584 -4.18659962 10.63222133
0.00059230 0.00074127 0.00038875
1.16326568 -1.78820391 12.41991603
0.00010830 0.00031510 -0.00113297
-13.54545980 8.44408286 0.44525267
0.00008218 -0.00060562 0.00014296
-15.55337065 7.88155233 -1.84061355
0.00070300 0.00022735 -0.00055454
-8.95910510 -0.49215071 -7.91397555
0.00182643 0.00012933 0.00171298
-7.75991064 -2.77177793 -6.43635718
0.00010056 -0.00018116 -0.00016994
7.11806600 1.89013132 -10.45070064
0.00019001 -0.00079593 -0.00040495
8.67981726 0.20252775 -8.75879579
-0.00038200 -0.00028481 -0.00010174
-7.48990862 1.95134217 -1.23562372
0.00051637 -0.00040756 0.00038569
-8.74669121 -0.29307581 -3.19916415
0.00017398 0.00032290 0.00072067
1.27967434 -20.23865380 -2.12813606
-0.00027329 -0.00014672 0.00066322
0.02318165 -21.91927851 -4.12316535
-0.00016276 -0.00019601 0.00085547
-8.58267773 7.36497683 10.16942973
-0.00086704 0.00063109 0.00031370
-6.03828123 5.99488064 11.27725612
-0.00022126 -0.00001665 -0.00044392
-12.24049587 -11.04692805 3.70540198
-0.00003120 0.00008269 -0.00053019
-11.32642318 -8.20962260 4.09093105
0.00041148 0.00018622 -0.00076911
-9.55171196 7.05006521 -3.24191841
0.00006149 -0.00001335 -0.00034733
-7.96584317 9.25828366 -1.76289096
0.00076107 -0.00034529 -0.00026532
-8.51194514 -0.85968982 11.31109559
0.00082501 0.00079743 -0.00098292
-11.04893064 0.45420797 12.08417138
0.00013745 -0.00026579 0.00057571
9.47754124 -5.62936303 11.83023769
-0.00022258 -0.00107538 -0.00025404
10.04113642 -7.68594095 13.91386364
0.00040190 -0.00077071 -0.00158446
8.02851913 -1.64753013 -12.32444870
-0.00023394 -0.00077774 0.00001287
5.35029772 -2.70620416 -12.65569470
0.00036276 0.00056199 0.00057303
3.48784208 2.36457758 17.58930836
0.00085643 0.00068692 -0.00004177
3.99819043 4.08021719 15.11017269
0.00032761 0.00035707 0.00019245
-3.78524350 -14.15908594 5.60877375
0.00005592 -0.00002275 -0.00031200
-4.75004897 -16.29466393 7.27419969
0.00057122 0.00018756 -0.00017725
3.47305194 19.06218495 -8.99898847
0.00075711 0.00032041 -0.00098758
6.26441820 18.38323559 -7.59945066
0.00016990 0.00036917 0.00028965
27.00088036 -7.47650361 5.74289080
0.00036240 -0.00076183 0.00152624
27.01627561 -4.54192319 4.67371233
0.00012336 0.00147320 -0.00001275
6.26407855 5.72811998 1.83246247
-0.00007590 -0.00089030 -0.00052926
6.90702136 3.43672188 3.26788752
0.00020690 -0.00009363 0.00021457
9.84378045 27.42302634 -9.32114389
0.00021677 0.00032357 -0.00133460
10.94201177 28.45013996 -6.94368164
0.00075357 -0.00036636 0.00071127
-3.11205442 -10.78751756 7.72116368
-0.00015848 -0.00001331 -0.00023357
-4.75821094 -9.52811320 5.42602547
-0.00056606 -0.00006247 -0.00064998
-2.79925313 14.21060671 -4.69607980
-0.00034548 -0.00055354 -0.00019955
-5.04169252 12.54423356 -5.43680976
0.00046924 0.00012760 0.00009727
-26.11862200 -14.52649835 13.76922334
-0.00030116 0.00094576 0.00008925
-26.03140426 -11.82686761 14.87454370
-0.00003425 -0.00028809 -0.00056444
-10.89838689 -19.81237695 -16.38914951
0.00054473 0.00062285 -0.00020568
-8.25472296 -18.66985315 -16.36472616
0.00053623 0.00064873 0.00015986
2.06561813 12.56665450 -0.29390013
0.00033721 -0.00049598 -0.00007250
1.81931024 10.24907375 1.59682051
0.00060845 0.00094432 -0.00033963
-2.09876780 4.62307082 6.97381783
0.00052852 -0.00031230 -0.00079911
0.21426386 3.54118900 7.90172740
0.00015554 -0.00012649 -0.00023795
-11.37418884 2.54262949 -26.05839169
0.00016582 0.00037510 -0.00035740
-13.09333021 5.09319035 -26.17052784
-0.00014878 -0.00043632 0.00028660
-19.50154847 10.30221249 -3.16888475
-0.00003926 -0.00096515 0.00011427
-18.69769210 10.81255368 -6.05095995
0.00141512 -0.00108954 0.00033333
-4.03971609 3.58794874 0.65462351
-0.00048914 0.00008681 0.00010317
-4.08857727 4.57983677 -2.13356177
0.00013191 -0.00022073 -0.00019962
8.01840505 -9.90475857 11.04061747
-0.00036571 0.00093155 -0.00008208
5.41170113 -11.66631299 11.52029891
0.00016037 -0.00053063 -0.00011876
-4.12326658 -3.96209908 -25.41459965
0.00009251 -0.00033100 0.00010280
-6.16847645 -2.61181788 -23.68053033
0.00117309 0.00038268 -0.00073925
10.69849459 -2.26086265 -5.97666160
-0.00010548 0.00032708 0.00030729
8.15648530 -2.81396010 -4.51831208
0.00013301 0.00001623 -0.00112466
-10.56322826 7.57418268 4.74266452
0.00066672 0.00081931 0.00040651
-9.74449668 9.30683115 2.37803386
-0.00050318 0.00050291 -0.00051648
16.78849074 29.93316401 -8.58228277
0.00074332 -0.00016429 -0.00007079
16.97242680 26.95030284 -8.97540313
0.00039547 -0.00014201 0.00080454
4.59543465 6.03420756 -13.44383872
-0.00045180 -0.00094589 -0.00158049
5.89969192 7.28657622 -11.23295757
0.00049878 -0.00035418 -0.00015147
-12.72636786 -15.64328750 -11.10135848
-0.00079053 0.00079054 0.00034291
-13.76712774 -14.07542967 -13.08078791
-0.00054735 -0.00014381 0.00027264
0.86981025 -1.28718413 -20.27938989
-0.00045329 -0.00030475 -0.00048164
-1.31560674 -1.84453886 -22.08585742
0.00075572 0.00000267 0.00020865
-1.00277657 9.57345706 18.52789921
0.00061637 -0.00019954 -0.00028210
0.02351029 8.65584301 21.05691530
-0.00011086 -0.00000713 0.00038741
5.99167103 -24.08405341 4.69640004
-0.00006649 0.00049950 0.00010393
5.31165299 -25.47752456 1.98792958
0.00149636 -0.00016305 -0.00030571
-5.55318015 -3.35756048 14.00753070
-0.00028818 -0.00074832 0.00016271
-6.36364142 -5.71096895 12.13742350
0.00035177 0.00115075 -0.00100010
2.96402860 -4.33304364 -4.76103461
0.00028077 -0.00028171 -0.00069480
1.30861026 -2.09280394 -3.33267348
0.00015421 -0.00067696 0.00014583