First atomset in PBE400 file s0013/md083.r
-10.80368580 -17.09694539 15.26793418
-0.00000544 0.00032590 -0.00013255
22.49565648 0.81582916 27.48194481
0.00003899 -0.00036965 0.00011156
12.04310382 -9.67846627 19.83403821
-0.00005088 -0.00002396 0.00022525
-15.26082532 -20.05480451 5.18398993
0.00010876 0.00023892 0.00023159
-10.10698597 -3.80596985 25.09406304
-0.00021066 0.00050082 -0.00002016
10.19414441 -14.74594137 8.15203776
0.00020635 0.00023732 -0.00010736
22.90975617 12.80860828 -10.18029554
0.00014577 -0.00001910 -0.00016508
-0.42951983 2.47978539 12.66914934
0.00047573 0.00000954 -0.00010267
-4.66186163 0.07689056 8.11398990
-0.00010751 0.00031133 -0.00013497
-25.58341348 6.79090909 0.83804790
0.00019418 -0.00023467 -0.00020002
-9.90438051 0.10615738 8.95569563
-0.00014316 -0.00015978 -0.00008718
18.55792548 22.99578860 0.86829564
0.00024547 0.00001560 0.00004347
-13.43605565 10.35641184 -7.22920815
0.00025937 -0.00048348 0.00005057
-18.79503733 22.11515217 -8.68950935
0.00009242 0.00034326 -0.00007403
8.89549244 17.46125060 -21.46844585
0.00023647 -0.00016447 -0.00005342
17.30983430 -4.30856080 4.80529880
-0.00009591 0.00005269 0.00017828
0.51304574 11.43972449 -1.82687020
-0.00029023 0.00036408 -0.00008473
36.47999376 1.18158127 -19.61336305
0.00042417 -0.00019197 0.00019920
3.21151908 -26.85129526 -0.94154123
-0.00019583 0.00031085 -0.00026345
0.70792836 19.18014534 26.72798794
-0.00019279 -0.00019769 -0.00023644
-11.26008143 19.28362050 10.92673009
0.00015061 0.00013948 0.00013545
11.93577578 23.12838139 -9.23252992
-0.00011807 0.00041939 0.00003337
-3.54961125 -14.50161140 -17.72900420
0.00030321 -0.00001155 -0.00028128
22.30992632 -3.38053237 -2.80143161
0.00032907 -0.00018602 0.00002507
26.77130459 -8.30531584 4.74425007
-0.00015878 0.00045744 -0.00045989
1.96171246 5.80308353 16.99580632
-0.00024300 -0.00002279 0.00041127
-7.15116592 -7.11216904 9.01380933
0.00038575 0.00001613 -0.00006486
-2.77371882 -7.44726624 -22.17809380
-0.00029878 -0.00032881 0.00021693
17.52781233 -12.06770228 -13.82523318
-0.00000195 0.00023159 0.00006709
-2.91486261 -7.70893581 -4.63698583
-0.00006418 0.00013834 0.00016312
-2.17500292 -22.77941993 -6.16675751
0.00012787 -0.00042120 0.00002135
-19.47487822 1.83006167 22.66420107
0.00035404 -0.00013385 0.00008162
-10.52752455 -18.38550000 10.32472938
-0.00001983 -0.00036409 0.00031027
4.10442924 11.16944082 1.42828021
-0.00020538 -0.00000117 -0.00000656
-13.90526585 -6.61437224 7.50091544
-0.00005598 -0.00021930 -0.00004207
17.00503838 -1.47174348 15.74836519
0.00015354 -0.00001154 -0.00003360
-2.95971461 7.38825855 -10.12824856
-0.00015328 -0.00060547 0.00003029
10.51109441 13.08119469 11.62337735
-0.00028661 0.00006081 -0.00009623
-7.51536067 -20.15756418 -2.31875256
-0.00002345 -0.00011472 0.00013183
-0.41749450 27.27204566 -2.90357786
0.00017699 0.00026466 -0.00025288
32.35574514 -13.13978709 -0.07633580
-0.00023741 -0.00003477 0.00034526
9.67094812 -4.07738892 -5.88217821
-0.00005205 0.00002396 0.00010187
7.72208696 27.57136780 -2.86616537
-0.00005553 0.00032433 0.00005922
-17.35406653 -2.28581171 7.93809256
-0.00013878 0.00007589 0.00014377
-5.35570257 5.13148736 -14.18127818
0.00040696 0.00007009 0.00005642
-30.06062530 -13.23885439 21.05620263
0.00002483 0.00003637 0.00014838
-17.68713842 -13.90511950 -4.83888766
-0.00030640 -0.00020803 0.00021849
-10.79300989 9.18329335 3.73904370
0.00024724 -0.00018424 -0.00019576
0.78599837 -3.11898957 10.65826265
-0.00045853 0.00004912 0.00005396
-15.13547988 1.36973856 -35.98979542
0.00017128 0.00019898 -0.00003837
-17.89979440 17.05518388 -8.97767171
0.00008614 -0.00036410 0.00003209
-6.22013100 6.97026732 -6.80981370
-0.00005481 -0.00040180 0.00024220
20.07901654 -4.93970068 13.04246160
0.00015123 0.00008890 0.00016126
2.49825790 -9.37994218 -29.83269635
-0.00015588 -0.00003343 -0.00007846
6.43535412 -7.38607829 -1.82225365
0.00010594 0.00005801 -0.00003325
-9.26434941 18.74100934 20.01046721
0.00010998 0.00042000 0.00008546
15.83621679 28.88957113 2.18553264
-0.00004089 0.00015345 -0.00030175
4.43105664 5.55854839 -10.74756688
0.00021488 0.00023011 0.00004096
-18.09403381 -13.76665552 -14.07234283
-0.00016511 -0.00017002 0.00044800
2.94821862 3.83335095 -19.61566669
-0.00037113 0.00011174 0.00032553
2.16200524 8.98543909 28.90601765
-0.00013332 -0.00017687 -0.00021919
11.97032059 -21.10072106 -4.98894909
0.00007406 0.00004096 0.00012794
-6.09331734 -11.93467475 2.30530545
-0.00006011 -0.00031299 -0.00037720
3.46059713 -9.06842681 -13.38847958
-0.00019670 -0.00013677 0.00002471
-10.58966208 -17.57602129 13.45501567
0.00041467 0.00015329 -0.00036565
-11.90664115 -15.47457358 15.57952988
-0.00036422 0.00082785 0.00018573
21.72090067 0.38735855 25.88499944
-0.00030124 -0.00122346 -0.00014588
21.27775474 0.47161287 28.87173264
-0.00069495 -0.00035786 -0.00003654
13.34005430 -10.22864544 20.82289681
-0.00025548 0.00027768 -0.00021918
12.19552231 -7.82023538 19.87995410
-0.00043608 -0.00045127 -0.00018815
-14.79900757 -18.57246682 6.07773732
-0.00031589 0.00039490 -0.00058148
-17.02160867 -19.61435747 4.78887621
0.00046758 -0.00009599 -0.00049006
-8.98121881 -4.43018580 26.49502266
0.00047259 0.00008593 0.00004014
-11.53107634 -5.05340787 24.92991532
-0.00044464 0.00000321 -0.00008153
11.06057700 -14.34077802 6.37828046
0.00050395 0.00006551 0.00102884
11.28939776 -15.94584469 9.14713998
-0.00064587 0.00020341 -0.00043467
24.04503521 13.38928549 -11.48968930
0.00046935 -0.00086636 0.00044687
22.75415990 10.94800112 -10.47007614
-0.00051853 -0.00025701 -0.00039967
1.22809688 3.35498236 12.75080769
0.00030410 0.00019036 -0.00093438
-0.25674161 1.51629139 14.36570102
-0.00005176 -0.00058682 -0.00098521
-4.57735753 1.74908456 8.59830320
-0.00016349 -0.00006554 0.00109027
-3.32847181 -0.93996202 8.85004305
0.00035201 0.00014232 0.00023903
-24.07505160 6.18613412 1.94015999
0.00081126 0.00009299 -0.00003542
-27.12960014 6.35405944 1.90207273
-0.00039625 0.00018144 0.00038530
-8.04586762 -0.21489819 8.84409150
0.00039038 -0.00068717 -0.00039228
-10.38839861 0.50513846 7.18189630
0.00066941 -0.00051947 0.00044323
17.85429640 22.52115657 2.41571338
0.00024440 0.00098268 -0.00073190
17.31610287 24.11315785 0.12993511
0.00112374 0.00032644 0.00009510
-12.44484922 11.43939738 -6.13337262
0.00011259 -0.00050448 -0.00079829
-14.92553827 9.80664995 -6.28375221
0.00021202 -0.00051113 0.00071572
-18.58641787 22.02703674 -6.86812981
0.00017515 -0.00086825 -0.00103351
-18.89714733 20.26346467 -8.93696392
0.00002493 -0.00019836 -0.00116543
8.55700013 16.86820477 -19.80035722
-0.00058734 -0.00091753 -0.00064448
7.47366468 16.81308277 -22.59890782
-0.00014085 -0.00075293 -0.00004560
18.40802971 -5.35602036 3.82234578
-0.00057192 0.00030358 -0.00083541
17.05344875 -5.12615376 6.45456255
-0.00041077 0.00050207 0.00069444
1.64861820 11.94993327 -3.24485995
-0.00070107 -0.00159912 0.00000872
0.05378357 9.65629990 -2.30257784
0.00049564 0.00044184 -0.00045125
36.54327397 -0.57239451 -20.29372307
0.00028769 0.00010076 0.00040782
34.75422331 1.79941902 -19.91874479
-0.00007588 0.00048097 -0.00029226
3.88266954 -25.21686982 -0.91103025
0.00028195 -0.00039553 -0.00022102
2.48958459 -27.25487024 0.85554532
-0.00007099 0.00053919 -0.00044805
0.51506105 20.81271047 27.52710553
-0.00102409 0.00063937 -0.00122230
1.86940482 17.82504343 27.64889000
0.00019530 -0.00034425 -0.00089284
-10.62574561 20.80427708 9.89710917
-0.00120558 -0.00006844 -0.00015836
-11.81299720 20.31679618 12.43947660
-0.00103666 -0.00092217 0.00101987
10.83524769 24.40705405 -10.15967165
-0.00029952 -0.00020856 -0.00137918
11.78564739 23.76393420 -7.51330934
0.00003118 0.00030774 -0.00023868
-1.71023364 -14.53689276 -17.45483831
0.00038332 -0.00059643 -0.00010459
-4.39892053 -13.33889194 -16.43219943
0.00068973 0.00097693 -0.00003543
24.08205398 -3.34574101 -2.10574755
0.00015564 0.00026453 -0.00011266
21.15900618 -2.57878207 -1.59625860
0.00133181 0.00014318 -0.00104521
26.95679993 -8.91924569 6.44321567
-0.00020006 0.00074974 -0.00045443
27.23481381 -9.64129518 3.49786999
-0.00028714 0.00020613 0.00052491
0.66522715 4.86320649 18.27689626
-0.00029450 -0.00041193 -0.00042663
0.93120635 7.00781389 16.17946882
0.00076488 -0.00058378 -0.00050913
-5.58577095 -6.56947928 9.97702383
0.00022976 -0.00007694 -0.00046467
-8.64079211 -6.07184070 9.89033026
-0.00018395 -0.00010924 0.00008352
-1.56569103 -6.32106373 -21.29386458
0.00038675 0.00002767 0.00082655
-2.43531539 -7.60415348 -23.91347831
-0.00026672 -0.00031724 -0.00062140
18.91869806 -11.78001826 -12.60175389
0.00035444 0.00039211 -0.00015401
16.79055322 -10.39776971 -14.15354822
-0.00012182 -0.00015102 -0.00024491
-1.79675719 -6.22191747 -4.73640980
-0.00019443 -0.00002802 -0.00037806
-1.95641405 -8.93290633 -5.58965503
0.00048964 0.00071786 -0.00063938
-1.57102672 -24.40660230 -5.41660886
0.00051631 0.00026718 -0.00054088
-3.90047614 -23.08200899 -6.65808529
-0.00052002 -0.00031502 0.00013887
-20.98403352 2.66561596 21.95841071
0.00007341 -0.00007655 -0.00082667
-18.08651619 2.97850396 22.01076751
-0.00019742 0.00036262 -0.00009128
-11.21806993 -20.06984437 10.32976356
-0.00005656 0.00009525 -0.00031662
-8.68542512 -18.47230146 10.02598238
-0.00002888 0.00054807 0.00004226
2.46194050 11.18162041 0.53652138
0.00057136 0.00025056 -0.00024217
3.71579490 9.90802925 2.87092859
0.00054818 0.00113270 -0.00029555
-12.65862568 -5.72919065 8.64942543
-0.00068744 -0.00070417 -0.00002208
-14.43166223 -8.09635602 8.56310493
-0.00018970 -0.00113757 -0.00040914
17.82778305 -2.80972075 14.69117499
-0.00099167 0.00006009 0.00034118
15.48191300 -1.24055039 14.62944659
-0.00011863 -0.00042613 0.00027681
-4.31081157 7.55112205 -8.67753282
-0.00001040 0.00064208 0.00021504
-2.43876763 5.63444647 -10.00860316
-0.00058102 -0.00113494 -0.00079412
10.29287870 11.84046477 10.32535768
0.00082789 -0.00040290 -0.00004679
10.22227341 12.12643902 13.18817007
-0.00047766 0.00084151 0.00003824
-6.46217915 -19.09850619 -3.37492058
-0.00050262 0.00031547 -0.00043910
-7.66592486 -18.91272085 -0.69860891
-0.00085724 0.00055600 -0.00081624
-1.81448571 26.12822613 -3.31969358
-0.00161586 0.00028341 -0.00018292
-1.03821113 28.76225160 -1.85698732
-0.00014543 -0.00155832 -0.00015480
32.91634183 -11.93429104 -1.36956688
0.00059868 0.00082300 0.00003490
30.57716395 -12.68937933 0.22931098
-0.00024682 -0.00014340 0.00136870
11.31971198 -4.26299390 -5.12776097
-0.00010003 -0.00059550 0.00035108
9.17274901 -2.31541476 -5.70681335
-0.00060159 -0.00052929 -0.00046945
8.63995352 29.08287773 -2.46952997
-0.00048033 -0.00077964 0.00076101
9.27078953 26.56106908 -3.66197644
0.00010694 -0.00053887 -0.00037647
-18.48789627 -2.52461870 6.61542026
0.00008550 -0.00099145 0.00105261
-16.38525609 -3.94754442 7.66947396
-0.00000381 -0.00032783 -0.00003237
-5.19480300 6.16978786 -12.62880887
0.00162054 -0.00049141 0.00033234
-4.77139582 6.19163592 -15.48401500
0.00037750 0.00077040 -0.00002377
-29.13662251 -11.83510354 20.44066450
-0.00024915 0.00002859 0.00070820
-30.18059745 -13.18502798 22.85796963
0.00098566 0.00005715 0.00053004
-18.70232471 -15.55166058 -5.25445124
-0.00102431 0.00071430 0.00037946
-17.46554703 -14.23055612 -3.00006085
0.00124604 -0.00024569 0.00014308
-9.29523815 10.37075271 3.75058048
-0.00071938 -0.00094849 0.00031794
-11.90441368 9.91874216 2.35865917
0.00166111 0.00052876 -0.00059389
0.70334761 -1.29275489 11.13708506
0.00016353 0.00074368 -0.00031611
2.60116677 -3.40294903 10.18430634
0.00043436 0.00066287 0.00077944
-16.26755064 0.07605064 -35.20753908
0.00018081 0.00069808 -0.00051275
-15.64522506 1.38612528 -37.76574196
-0.00037411 0.00059520 0.00029423
-18.59263432 15.76358730 -7.72289098
-0.00010452 0.00015519 0.00021629
-16.29813132 17.55595846 -8.27842401
0.00017959 0.00088888 0.00101861
-8.08849394 6.82533562 -7.26182500
-0.00127902 -0.00151398 0.00032506
-6.14847769 7.93732234 -5.19122941
-0.00022910 0.00212184 0.00002128
21.67964351 -4.34917881 12.53626012
-0.00048789 0.00093677 -0.00115276
20.17832837 -6.55698075 13.97059506
0.00039714 0.00039724 -0.00005769
3.62255770 -10.86108430 -29.67130050
0.00055588 -0.00110573 -0.00015076
1.19436393 -9.57354737 -31.29267828
-0.00063735 0.00094852 -0.00035823
5.21371906 -5.93589515 -1.96150933
0.00012383 0.00049478 -0.00042251
7.86742062 -6.88084911 -2.79650318
-0.00067075 -0.00004607 0.00027351
-8.82182894 19.27668746 21.69943600
-0.00011486 0.00086033 0.00100268
-7.73409107 19.03847938 18.98888498
-0.00068231 0.00083473 -0.00038761
14.26287164 29.89107391 2.19968377
0.00061693 -0.00017631 0.00000280
15.34693421 27.35384179 3.14402270
0.00007574 0.00031548 -0.00066975
5.78694223 4.27349546 -10.78279671
0.00095952 -0.00060489 0.00018133
3.82816122 5.63143991 -8.94593810
-0.00056002 0.00094985 -0.00006215
-18.60817419 -15.31493412 -13.13969927
-0.00061279 -0.00091713 0.00101667
-16.31926902 -14.22708868 -14.66983731
-0.00007694 0.00060216 0.00123385
3.30726825 3.29988462 -21.44509499
-0.00114878 0.00061340 -0.00033386
1.37890738 2.85967249 -19.42046500
0.00011645 0.00059450 0.00107893
2.57709230 7.15332600 28.69187381
-0.00047708 -0.00061671 -0.00023918
3.25477428 9.39712822 30.47408880
0.00035260 0.00021861 0.00021289
12.18061804 -19.61162447 -6.16209694
0.00047801 -0.00019023 0.00121773
13.44803422 -21.03861246 -3.74469896
-0.00064252 -0.00092147 -0.00034402
-5.21162296 -10.39409895 2.23324987
0.00001295 -0.00036239 -0.00070836
-4.99522226 -13.16228111 3.21613322
-0.00036739 0.00003448 -0.00018985
4.70825781 -8.05452016 -12.21849619
-0.00072113 -0.00012192 0.00026853
4.27455838 -10.68047889 -13.12012643
-0.00002506 -0.00031776 0.00015348