First atomset in PBE400 file s0027/md042.r
-12.53897182 27.71092903 -14.37384114
0.00011044 0.00014734 -0.00019744
5.85065523 -19.91140976 9.85921155
0.00032430 0.00002196 -0.00005508
-10.21280974 -4.68561646 7.62582189
0.00001217 -0.00019641 0.00034204
4.51676624 -13.71665245 -5.54809619
-0.00034448 -0.00013539 -0.00000448
13.47158746 6.27629641 0.98634343
0.00017013 -0.00006011 -0.00002114
-6.96516557 12.97228402 2.76918967
-0.00001188 -0.00004898 0.00003898
-19.40106834 0.35399476 -2.88154263
0.00018323 0.00027330 -0.00014257
11.38269083 -15.71657050 12.70836558
-0.00031057 -0.00002408 0.00035417
-12.86033840 0.19820022 -11.18396171
-0.00015018 -0.00008130 -0.00009425
1.92793474 -3.33201606 -0.27181705
0.00028317 -0.00010395 -0.00009632
-3.38276704 21.02212460 3.09041512
0.00019675 0.00023043 0.00014795
-10.68047802 -12.59751880 -26.46887833
0.00026547 0.00011126 0.00034073
19.88580039 2.15206322 23.89345423
-0.00006501 -0.00014907 -0.00017640
2.71219938 1.02115921 6.14328409
0.00017867 0.00021866 -0.00041464
-13.14825808 16.86393892 -10.78847297
-0.00020064 0.00023744 0.00002638
-1.97307154 -10.67115745 -4.18112814
-0.00009950 0.00030583 0.00012664
-5.65571119 17.69165941 0.71975043
-0.00005551 0.00035459 0.00002400
-6.13733537 -17.90514804 9.19693113
-0.00011171 0.00025867 0.00026562
3.21375239 8.05017743 9.02054813
-0.00007247 0.00009957 -0.00006066
24.81817675 3.90341361 25.06548500
-0.00024301 -0.00040123 -0.00019446
1.22037631 -9.33700238 9.96079200
0.00010517 -0.00035542 0.00036201
11.11810154 -11.13317816 -13.23622745
-0.00021849 0.00019071 -0.00025045
15.48135070 -1.27569841 5.21189293
-0.00010601 0.00021292 -0.00020430
8.28437412 -2.33943176 -3.63033756
0.00022181 -0.00040565 0.00014454
-4.91314694 5.84607563 3.94807546
0.00003437 0.00002896 -0.00048740
-7.44185983 10.32467722 8.22740272
0.00015738 0.00004477 0.00007659
4.48399876 -6.24328261 16.02093841
-0.00028180 -0.00018447 -0.00001785
-7.27254773 0.19432182 -13.86199005
0.00007367 0.00003198 0.00008349
6.18046101 5.58913512 0.33678443
-0.00011870 0.00001532 0.00036294
1.50557412 -1.80787591 -9.68406538
0.00029059 0.00017587 0.00020016
-11.90573257 -12.55879661 2.75261419
-0.00006387 0.00014971 -0.00020317
11.75258051 2.94303503 4.19632935
-0.00004906 -0.00002303 -0.00025505
-1.99486986 -10.27201949 5.63496918
-0.00006169 0.00009549 0.00004164
-9.10010598 21.43290228 -0.94875837
0.00043086 0.00023895 -0.00010843
6.48230152 -7.15889200 -15.37968868
0.00006021 -0.00029115 -0.00009068
-6.90576306 -8.44346361 10.02607380
0.00045403 0.00002953 -0.00024830
-1.77685416 3.17333946 16.12208434
-0.00018764 -0.00027705 0.00005653
8.00636312 -12.83889572 -17.07940334
-0.00019381 0.00003573 0.00010107
-10.22296197 -19.76844339 -4.15042893
0.00002867 0.00021816 -0.00018627
4.70149933 2.68476893 15.13815867
-0.00011502 -0.00018315 0.00056057
-4.51794443 10.02957795 22.62435390
0.00000203 -0.00018490 0.00012518
1.35432035 -7.83155388 3.09043572
0.00020571 0.00010818 -0.00006119
9.47400029 -6.95293440 -6.03199860
0.00007482 0.00017236 0.00015272
-10.41821061 22.16782649 -5.97164852
0.00029628 0.00001076 0.00021785
-24.27135436 8.90529155 3.44199296
-0.00024972 0.00000464 -0.00015235
6.88192281 -21.98569139 -20.42408321
0.00001698 0.00026736 -0.00005314
8.84800746 6.01053825 16.88669173
0.00002164 0.00000700 0.00003615
1.02854669 -3.52636354 -17.30517432
0.00026281 0.00010686 -0.00015535
-13.74302308 -6.57061278 4.10871447
-0.00006057 -0.00017868 -0.00039408
15.50608796 8.73506280 -7.50927660
0.00013950 -0.00004272 -0.00044719
-6.60454946 -3.90909895 -7.90932019
0.00006767 -0.00001214 -0.00008061
20.40945446 7.96799963 13.64457497
0.00008724 -0.00024549 0.00012867
-5.34182748 5.14313214 -3.31360204
0.00031264 -0.00016362 0.00021997
-21.93884316 10.19221853 13.74861511
0.00011066 -0.00036855 -0.00007744
1.57008559 16.30633329 -3.43650457
-0.00036432 -0.00005862 -0.00016381
4.56034883 -11.89837976 -21.59811652
-0.00030444 0.00008925 -0.00004390
-15.86308866 13.21905551 21.29502109
-0.00018163 0.00041422 0.00014341
-5.32410036 -9.13112684 -8.19759389
0.00001746 0.00021497 -0.00007004
5.92084924 -2.41344810 -12.37124312
-0.00015302 -0.00000383 0.00002234
8.93160629 -2.42610819 1.12792748
0.00002898 -0.00001864 -0.00014433
14.04566601 15.44906957 -4.15652820
-0.00015756 0.00017013 0.00026207
-26.81845362 18.87331069 -3.98685570
-0.00011808 -0.00055292 0.00015489
-3.40494646 22.57985061 -10.52858108
-0.00027545 -0.00025138 -0.00016351
-2.45003634 -4.79944508 -13.46716823
-0.00000465 -0.00021079 0.00008631
-14.34993324 27.61034228 -13.95569528
-0.00005757 0.00116808 -0.00006286
-11.61407404 26.49097268 -13.35477062
-0.00062503 0.00059145 0.00112178
4.75955242 -18.29653398 9.36204737
-0.00038871 -0.00078631 0.00128088
4.98607216 -21.09967700 8.84036257
-0.00012202 0.00070798 -0.00034414
-11.56041051 -5.76305204 6.92534734
0.00093526 -0.00003800 0.00052974
-9.43974923 -5.73994173 8.86768038
0.00111027 -0.00001354 0.00024763
5.83133330 -14.61073199 -6.52149758
-0.00061352 0.00058124 0.00034479
5.35324795 -12.18701192 -4.79274432
0.00018245 0.00018643 -0.00081995
15.37753791 6.08855533 1.06158187
-0.00100469 0.00002582 0.00037582
12.91635375 4.73364418 2.09033536
-0.00027005 0.00002948 0.00049328
-6.29337312 11.83745325 1.48132404
0.00041465 -0.00013822 0.00053968
-8.75542693 12.64955072 2.72048513
-0.00064452 0.00040637 -0.00023280
-20.20819998 0.82549532 -4.48992927
0.00031762 0.00032360 0.00012627
-17.91418531 -0.50524256 -3.57284983
-0.00037498 0.00051448 0.00077941
11.67291220 -14.00419438 12.25060360
0.00029377 -0.00010408 0.00011203
11.01824691 -16.71550273 11.08775373
0.00019922 0.00081061 -0.00074911
-12.33326098 -0.03426048 -9.46249119
-0.00058122 0.00112275 0.00036806
-14.43572174 -0.92559416 -11.30295941
0.00003458 -0.00069480 0.00026235
0.18176180 -2.92157126 -0.51519586
-0.00014530 -0.00016202 0.00099888
2.68181034 -2.02724775 -1.34160927
0.00045221 -0.00049213 -0.00021449
-5.21642470 21.49794625 3.36062441
-0.00027833 0.00077484 0.00002275
-2.37369952 21.98242292 4.23203739
-0.00032811 0.00141562 -0.00011691
-10.19926872 -13.31137860 -28.13489592
0.00001071 0.00009612 0.00004221
-9.90877704 -13.94439996 -25.25108184
0.00018837 -0.00067818 0.00008285
19.48743105 0.39094216 24.19741221
0.00060531 0.00035876 0.00011976
19.09369609 2.78813171 22.33166529
0.00045800 -0.00013465 -0.00008203
2.00570300 -0.74471173 6.34684446
-0.00004441 -0.00028647 0.00024588
2.00141109 1.93128977 4.62500437
0.00029378 -0.00027545 0.00061862
-11.87381197 18.12655014 -11.25269759
-0.00075261 0.00006609 -0.00081972
-13.32937324 17.04640714 -8.97046235
0.00013319 0.00044635 -0.00068639
-0.62508123 -9.49206905 -3.85041531
-0.00035279 -0.00024984 -0.00053526
-2.90565383 -10.16064891 -5.62379145
-0.00084765 -0.00052183 -0.00029804
-4.33667920 18.45475478 1.78005624
0.00049369 0.00024918 0.00026038
-6.31885080 16.14853547 1.61925214
-0.00021828 0.00106301 -0.00077752
-6.56737445 -19.72690451 9.64169711
0.00011091 0.00080316 0.00147472
-5.39740489 -18.08003094 7.38363276
-0.00039122 -0.00046196 -0.00065224
2.35063936 8.74763706 10.45326562
-0.00091619 -0.00034615 -0.00012459
2.15689008 8.13817611 7.48289724
0.00098681 -0.00052520 0.00023912
24.45385055 5.60237405 25.90046958
0.00023560 0.00110489 0.00013730
23.20351827 3.47097496 24.19004392
-0.00132873 0.00046054 0.00046701
0.92151293 -9.99099079 8.21298827
-0.00054842 -0.00119277 0.00071305
-0.43354708 -8.52011146 10.26889050
0.00011450 0.00019856 -0.00081665
11.12660696 -9.62025901 -12.15904877
0.00047408 -0.00071052 0.00137004
12.80560260 -11.60853718 -13.91610930
0.00005851 -0.00088723 -0.00083783
14.66634853 -2.91733942 5.78896377
-0.00026290 0.00133640 0.00052449
14.16862662 -0.33165801 4.31642622
0.00053191 0.00033550 0.00138254
9.73130639 -1.61200636 -4.60586579
0.00095412 0.00006341 0.00014888
8.59579354 -2.01986099 -1.68741777
-0.00044846 -0.00132501 0.00035419
-3.74075052 7.14660697 3.41500030
-0.00022183 0.00039337 0.00020590
-4.63889647 4.40542701 2.88512317
-0.00045854 -0.00075175 -0.00073573
-7.09411956 8.42295262 8.63945152
-0.00002886 -0.00057131 -0.00058040
-7.66152132 10.41949802 6.35587568
0.00040021 0.00120311 -0.00003902
3.56497567 -4.86344351 15.11729165
-0.00004696 0.00032682 -0.00034473
6.20461335 -5.96354794 15.39577455
-0.00029753 -0.00049367 0.00070063
-7.35353481 -0.36697766 -15.63852087
-0.00024634 0.00020879 0.00082165
-8.69024984 -0.68062789 -13.09019046
-0.00037594 -0.00024966 -0.00001935
5.86880049 7.21217114 1.25401615
-0.00044287 -0.00016822 -0.00043552
4.60910326 4.87880498 -0.20655657
-0.00088185 -0.00039737 0.00086967
-0.27637102 -1.39721263 -9.74266721
0.00064539 0.00006513 0.00111941
2.53751688 -0.34742861 -9.29612089
-0.00030242 -0.00102356 -0.00012872
-12.89134176 -13.23903710 4.20628373
-0.00023767 -0.00135530 0.00010367
-11.31582499 -14.13472471 1.83936211
0.00046275 -0.00101915 -0.00135820
12.03201518 3.47677290 6.01878007
0.00053032 0.00042767 -0.00016638
10.04793390 2.21813510 3.93299031
0.00082243 0.00027016 0.00046452
-1.11063874 -9.12090076 4.38340107
-0.00023492 -0.00013729 0.00013681
-3.80657069 -9.81503667 5.74943161
0.00020226 -0.00006537 -0.00031128
-10.83908614 21.23797409 -0.47312513
0.00023033 -0.00013771 -0.00048090
-8.34815936 19.90071891 -0.08682574
0.00079774 0.00037954 -0.00105305
7.46242742 -7.31895851 -13.73095397
-0.00029291 -0.00023584 0.00060456
5.16233077 -8.42408288 -15.17893098
0.00047079 0.00131354 0.00088061
-6.93797322 -10.10441332 9.26059120
0.00014532 0.00132055 0.00008660
-6.28284797 -8.94548320 11.68773532
-0.00048739 0.00067603 -0.00032975
-2.25950156 1.58799237 15.23094982
0.00029975 -0.00009342 -0.00027653
-2.29938832 4.58774678 15.02062742
-0.00064117 -0.00011106 0.00022910
8.99901307 -11.96170728 -15.79414499
0.00033561 0.00010186 -0.00065038
6.90776350 -14.08131898 -16.18129073
0.00046386 0.00075233 0.00004178
-10.17822140 -18.99022588 -2.52444011
0.00035758 0.00025389 0.00041299
-11.49944476 -18.83020461 -5.14318927
-0.00075516 0.00111117 0.00004213
3.52673921 4.14533930 15.35760886
-0.00000845 0.00023514 -0.00067215
5.18838826 2.92921617 13.37302678
0.00079324 0.00049885 0.00038522
-3.74102170 11.15466151 21.33619559
0.00013469 -0.00049530 0.00011487
-4.92195957 8.54045417 21.58159473
-0.00042124 -0.00007027 -0.00031764
1.36467816 -6.18669025 2.26464403
-0.00040456 -0.00133560 -0.00060928
2.33077790 -8.96713442 1.93934790
-0.00041170 -0.00044954 -0.00037939
9.09056257 -5.33218618 -5.14017766
0.00011683 -0.00121866 -0.00055004
10.99698444 -7.46324703 -5.15228612
-0.00040249 0.00047534 0.00029669
-10.28526402 24.00375081 -5.13788649
0.00059818 0.00008594 0.00052368
-10.01383429 21.02680762 -4.50603040
0.00096625 -0.00017905 -0.00037766
-24.78549214 10.40293619 4.49373072
-0.00019514 0.00001359 -0.00012107
-25.24304268 9.11181414 1.93333925
-0.00075641 -0.00035755 0.00090764
6.70371172 -20.26266117 -21.22445212
-0.00119055 0.00058866 0.00012845
5.86287376 -22.46429827 -18.97947774
0.00048022 0.00025034 0.00052115
7.31766483 5.03853232 16.80882070
-0.00076832 -0.00047426 -0.00056662
9.61650142 6.45006935 15.20816931
-0.00065516 -0.00063429 0.00060801
-0.03220943 -4.43048939 -16.01915951
0.00012229 -0.00075982 -0.00158054
2.24934532 -4.84351152 -17.70598949
-0.00000118 -0.00016921 0.00024170
-15.17771761 -6.86561707 5.33657395
0.00111276 -0.00039610 0.00026138
-13.14196857 -8.39752163 3.65102307
0.00067109 -0.00131955 -0.00047625
16.96050157 8.73013644 -8.63231903
-0.00006783 -0.00067200 0.00023470
14.12446665 8.28133235 -8.65916866
0.00003964 0.00051319 0.00062952
-8.28934684 -3.50268501 -7.44762051
-0.00029438 0.00095814 -0.00049707
-5.46415208 -4.01238379 -6.27482619
-0.00013488 -0.00039566 0.00073316
21.64722648 9.29506695 13.67010098
-0.00059928 -0.00067569 -0.00071614
19.84727812 7.50001610 11.94754027
0.00015992 -0.00006182 -0.00145872
-3.86856301 5.09751685 -4.48669275
-0.00015186 -0.00100310 -0.00004383
-6.95875239 4.96674641 -4.21814091
-0.00064032 0.00041673 -0.00046165
-20.59659079 10.56628778 15.19145678
0.00060150 0.00039566 0.00081801
-21.86635231 11.89058403 12.93438682
-0.00007209 0.00006912 0.00018526
2.67147338 16.49232455 -4.92797465
0.00021149 0.00018148 -0.00167009
1.84098982 17.95330157 -2.47663665
0.00047735 -0.00032580 0.00045941
5.37398209 -12.05447191 -19.89615582
-0.00011657 -0.00058254 0.00056820
5.57500616 -10.72884231 -22.87594142
0.00030866 -0.00024750 0.00079626
-15.22884397 14.92591239 20.62068584
0.00004400 0.00037846 0.00023171
-14.48248579 12.06963930 21.65967416
-0.00086797 -0.00015224 -0.00042635
-6.46827834 -10.25151551 -7.20575983
-0.00002423 0.00011131 -0.00038873
-5.94220570 -7.44100167 -7.55869260
-0.00069670 -0.00030059 -0.00011075
5.99820810 -3.97320063 -13.64026889
0.00054715 0.00033303 -0.00040409
4.12119683 -2.72571084 -11.82854949
-0.00000549 -0.00025436 -0.00050065
8.35309518 -0.82860824 1.94794187
-0.00024263 -0.00057714 -0.00039861
9.03853147 -3.80181627 2.40759201
0.00087145 -0.00106648 -0.00110203
14.92663223 16.63823170 -3.04943472
0.00005861 0.00049498 0.00142354
13.81764518 13.75320154 -3.15779594
0.00045127 -0.00040622 -0.00024165
-27.39584615 18.32188135 -2.31329334
0.00006999 0.00043328 -0.00032639
-25.33097450 17.79646703 -4.28158746
0.00076416 0.00100241 0.00010774
-4.26757480 23.53733696 -12.04168303
0.00020718 -0.00102459 0.00048050
-4.68016612 21.59816566 -9.47483294
-0.00093754 -0.00006809 -0.00022878
-4.25346913 -5.26438914 -13.87563654
-0.00022205 0.00081923 -0.00086187
-2.89342154 -3.30689688 -12.53622841
-0.00011845 -0.00042859 -0.00012446