First atomset in PBE400 file s0014/md051.r
-3.45337630 -5.82316609 -5.64116252
0.00023342 -0.00014416 0.00013167
-13.34848753 -6.19774608 4.49071750
0.00002083 0.00017863 -0.00017789
-10.00729909 12.46220148 1.41483424
-0.00022489 -0.00033356 0.00003437
-11.01530418 14.41176001 14.26551717
0.00028042 -0.00035454 -0.00008821
2.58387414 -17.57826977 1.79992510
-0.00009904 0.00008510 0.00015233
5.36867824 -4.19808565 -20.16502855
0.00011719 -0.00031059 -0.00043803
17.87902199 -13.26959233 1.85962998
-0.00008210 0.00057020 0.00033631
-13.51168257 12.83199754 6.30159378
-0.00005047 -0.00028271 -0.00028325
8.59499399 -21.06870119 -0.75676952
-0.00024256 -0.00034403 0.00013042
-14.25044221 7.01407842 10.94345441
-0.00043227 -0.00019705 -0.00013134
2.82861112 2.63593959 12.77421400
-0.00020181 0.00009038 -0.00015152
3.21642531 -9.19754910 -12.31730947
-0.00007501 0.00014957 -0.00029346
12.10714735 2.30920209 -10.37179533
0.00017809 -0.00006180 0.00019015
-4.34391196 1.06758786 4.32466997
0.00005907 0.00002432 0.00050490
-1.70177318 0.01760233 12.44309033
0.00014066 0.00016598 -0.00001235
13.43288287 22.66626121 -17.87677461
-0.00015558 -0.00009695 0.00032495
21.04724083 -17.40165253 12.88225897
0.00004222 -0.00000541 -0.00020606
12.68394075 0.27491626 -22.94603615
0.00022640 0.00012284 0.00021680
-17.94586772 6.59018352 18.54562395
-0.00005228 -0.00006111 0.00029763
-9.93189089 12.26173474 -13.40884338
-0.00007926 0.00002782 0.00019840
-6.74394524 16.53172743 -13.64050360
0.00034412 -0.00009156 0.00034966
0.57412714 -3.41405112 -4.42561976
-0.00016506 0.00019671 -0.00042741
12.37387235 11.49095991 -5.49631181
-0.00000022 -0.00037005 -0.00007705
-5.61960950 2.18411840 -6.64184703
0.00020386 0.00026040 -0.00010633
3.67272840 -6.16204748 21.95833369
-0.00007743 0.00005612 -0.00017377
3.45692443 7.40403407 11.02492841
0.00012904 -0.00006139 -0.00016251
-8.08644338 5.51529853 6.32625511
0.00014569 -0.00008120 -0.00037980
20.13386416 -8.92619916 -0.90400858
0.00013283 -0.00029318 0.00010719
22.22572088 16.80041670 4.75637391
-0.00030839 -0.00010873 -0.00014512
-9.08769881 -6.19804324 1.80855610
0.00027646 -0.00003832 0.00015509
1.98228715 -21.20085350 -5.84949704
-0.00002938 0.00023707 -0.00016134
-6.23634172 -21.78989638 9.76033312
-0.00005920 0.00028153 0.00008881
-13.96873431 -11.03261100 -1.71427255
-0.00027291 -0.00000752 0.00017018
-1.99891806 2.96535910 20.40390641
-0.00011790 -0.00015084 0.00004049
7.92981038 -5.76844004 -4.49468690
-0.00017001 0.00031714 0.00030114
-2.20210915 -1.21778940 -0.24110821
-0.00002978 0.00013433 0.00012676
-19.48586286 10.25834635 -7.96948295
-0.00000535 -0.00009350 0.00013909
0.34249554 -21.93347378 -16.74846105
-0.00093647 -0.00044375 -0.00020132
1.88249930 -3.59188426 7.54886142
-0.00015792 0.00001614 0.00047089
-7.33330740 -2.82084885 17.25199538
-0.00003986 0.00000795 -0.00034829
10.39884750 7.22005371 16.25695092
-0.00018352 0.00018844 0.00017830
21.13521127 -13.40884977 16.40928950
-0.00010953 -0.00032602 0.00019522
2.18053320 12.44232782 -0.67300938
0.00006026 -0.00004234 0.00009448
-10.32562532 19.29286305 -10.43911451
0.00030596 -0.00011603 0.00023081
6.59763475 -24.17256411 -5.32989488
0.00016067 0.00040787 0.00013336
4.07520442 -10.23986324 4.01382184
0.00004240 -0.00038524 -0.00001917
-9.80264329 4.04112503 -5.35023855
0.00000911 0.00025953 -0.00027556
-3.08656544 -11.24658584 -17.11906917
-0.00020471 0.00004940 -0.00014302
1.29127628 9.28438741 5.84026857
0.00016999 0.00022772 -0.00026352
30.55903489 2.32419356 5.77418708
-0.00007667 0.00008550 -0.00024737
-16.39425632 31.81554382 0.73010632
0.00021473 -0.00022494 -0.00003857
9.81007909 -2.99769056 8.74562929
-0.00010650 0.00006137 -0.00014727
-6.52596680 10.18975743 -3.90277457
0.00010157 -0.00021922 -0.00048115
-5.88384450 19.18453967 -17.84015872
0.00033393 0.00002194 -0.00000034
-2.58452205 6.88425244 -0.08808262
0.00024858 0.00014783 -0.00030824
10.44655632 -17.35578038 5.89504116
-0.00010592 0.00018747 0.00015457
-19.11081318 24.05871630 0.70050830
0.00040226 -0.00015429 -0.00020137
1.71673868 -3.54014410 -10.70599750
-0.00009345 -0.00081299 0.00015340
-15.90668015 1.34065778 -12.39235442
-0.00026967 -0.00004112 0.00019189
20.71768475 14.23104596 13.38595785
0.00015751 0.00010104 -0.00030743
-6.45054930 9.01090547 9.85823746
0.00004545 0.00025070 -0.00016217
12.40254016 -3.51772247 -2.78159162
0.00017680 0.00032405 0.00000032
-8.41476900 4.94399474 -0.37237787
0.00006129 -0.00006699 0.00016408
-16.05525405 -8.91840288 -8.69661818
0.00034362 -0.00010628 0.00014591
-3.88623964 -6.89637415 -7.01243728
-0.00058332 -0.00047830 0.00102627
-4.79843607 -4.54966787 -5.74753708
-0.00013132 -0.00053792 0.00045827
-11.65020739 -6.00359276 3.60172797
0.00007703 0.00073746 0.00110829
-13.49780776 -4.97202500 6.01983062
0.00070811 -0.00018219 -0.00022270
-8.81987187 11.16463157 1.63611801
0.00031579 0.00048528 0.00105962
-11.46053636 12.34103540 0.10193476
-0.00119114 0.00077636 0.00051004
-10.50159954 16.22104791 13.90749139
0.00017042 -0.00029689 -0.00087155
-10.55061454 13.46719862 12.73679447
0.00007079 0.00004608 -0.00008693
1.96969084 -16.68259338 3.25449928
-0.00078100 0.00055513 -0.00009874
3.83182439 -16.40224209 1.06498251
0.00033830 0.00156413 0.00054250
6.83010504 -5.32605938 -19.71845972
-0.00043292 -0.00010721 0.00045234
4.50873976 -5.12110593 -21.44472121
0.00055533 -0.00012322 0.00106867
18.97237018 -12.91380433 3.39040215
-0.00041366 -0.00143374 -0.00060259
18.80640200 -14.31650230 0.72466950
-0.00107040 -0.00064259 0.00015453
-13.16953837 14.65132125 5.62059373
-0.00002260 -0.00001284 -0.00022882
-12.75231330 11.92653417 4.77069371
0.00013416 -0.00012388 0.00046442
8.76513856 -19.58880462 0.29286093
-0.00009440 -0.00057365 -0.00021170
7.11592008 -21.95911967 0.07960133
-0.00065617 0.00003802 -0.00019396
-16.14882637 7.01256913 10.88599862
0.00100690 -0.00029615 -0.00002938
-13.56639968 5.31214294 11.34875025
-0.00097301 0.00046395 0.00030578
1.24397170 1.56384573 12.15063898
0.00065215 -0.00047210 0.00047521
2.49116709 2.67929528 14.62742031
-0.00023021 -0.00073866 -0.00019384
1.79941958 -10.29854954 -11.59865781
-0.00059580 0.00041154 0.00016098
2.96210950 -9.76513468 -13.97561672
-0.00041126 -0.00017123 0.00018500
10.51997177 1.29512567 -10.90037943
0.00017259 0.00116187 0.00122437
11.74787914 2.49866406 -8.59750634
-0.00079710 0.00025118 0.00020486
-5.68762386 0.16162508 5.31628470
0.00068167 0.00075423 0.00022861
-4.47439678 0.17869577 2.76916223
0.00033702 -0.00022117 -0.00104924
-0.55219672 -1.41038060 12.87575096
-0.00028621 -0.00009402 0.00168470
-2.38956624 -0.01825517 10.65977182
-0.00033320 0.00004592 -0.00008189
12.13502903 22.03234989 -16.79485324
-0.00088507 -0.00013106 0.00011781
14.73632909 21.36737110 -17.68438575
0.00080022 0.00078344 -0.00061472
20.65936643 -19.16506354 12.41770618
-0.00055444 0.00016754 0.00012300
22.51736319 -17.00037105 11.67566745
-0.00087764 0.00068806 0.00077063
12.54554326 -0.05472005 -21.16017795
0.00026036 0.00034686 0.00066434
10.97718634 1.25087022 -23.53602655
-0.00016674 -0.00028030 0.00001314
-17.22685749 7.02746579 20.15593376
0.00107777 -0.00030019 0.00013030
-16.36451654 6.23367073 17.59401511
-0.00146267 0.00043193 0.00015213
-11.30882573 12.42178372 -14.67094791
0.00022021 0.00011066 -0.00063448
-8.93992238 10.65555930 -13.48894022
-0.00078254 -0.00034515 -0.00118811
-6.44486612 17.58939582 -15.27961488
0.00014787 -0.00015712 0.00053855
-7.78769955 14.97549446 -13.90915252
0.00032966 0.00050042 -0.00119804
1.17540402 -2.11863508 -5.58448801
-0.00031105 0.00088301 0.00027001
-0.85847015 -4.57767209 -4.88604587
-0.00092139 -0.00024145 0.00090609
14.21093865 11.14526043 -4.74927372
0.00036451 0.00060940 0.00001856
12.58831202 12.88984304 -6.76155509
-0.00138465 -0.00117840 0.00058929
-7.31372088 2.90901016 -6.80362131
0.00051032 0.00025048 0.00033589
-4.86987429 1.57683553 -8.17404716
0.00020073 -0.00034828 0.00178557
5.18744644 -5.51934501 21.13540885
-0.00027894 0.00003727 -0.00017238
2.32819681 -5.18988595 20.97835812
0.00018895 0.00155554 0.00014333
3.03808140 5.72537367 11.88550334
-0.00101475 0.00001656 -0.00111253
3.62158447 8.53156175 12.43610090
-0.00029328 0.00114566 -0.00121430
-6.83633013 4.41755907 5.32622164
0.00020815 -0.00100365 -0.00006300
-7.25474897 6.88316558 7.37516224
-0.00048857 0.00007320 -0.00042631
18.81833547 -10.27955964 -0.47277511
-0.00045438 0.00011842 -0.00069546
19.13856557 -7.90667573 -1.98366049
-0.00085784 0.00079734 -0.00066449
22.78883109 16.84759459 3.04538171
0.00035312 0.00074716 0.00096436
23.59982727 17.74379794 5.63297192
0.00003674 0.00000272 0.00127723
-9.62168034 -5.32375732 0.25722584
0.00026244 -0.00022222 0.00003351
-8.68445473 -7.96176658 1.56835963
-0.00036424 0.00021033 0.00061043
0.29765313 -20.75687371 -4.83076500
-0.00043983 0.00002700 -0.00013691
3.19793819 -20.04844454 -5.31335394
0.00005514 0.00037754 0.00022956
-7.26762212 -22.07383823 11.33908506
0.00056359 0.00109390 -0.00014023
-6.91460734 -20.16310754 8.95604207
-0.00034051 -0.00060130 0.00082234
-12.93217725 -11.34075769 -3.21220359
0.00021962 -0.00095638 -0.00008269
-15.05548288 -9.57541339 -2.20627563
-0.00051518 0.00040649 0.00055247
-2.51817628 1.50611575 21.44239131
0.00024702 0.00057577 -0.00020193
-3.46906583 3.22482232 19.27489015
0.00046951 0.00002704 -0.00055390
7.18553101 -4.11944025 -5.04528143
0.00055545 0.00022783 -0.00038599
7.81745529 -6.72944564 -6.07889254
0.00084725 -0.00023922 -0.00038628
-1.48297014 -2.06807946 -1.81522041
0.00043399 -0.00057824 -0.00008836
-0.53347581 -0.59044162 0.13531695
-0.00052549 0.00136343 -0.00002762
-19.63518472 8.96371224 -6.56683382
0.00061327 0.00010921 0.00009468
-17.89303065 11.15805468 -7.64611003
0.00022705 -0.00074710 0.00017576
0.94311918 -20.22627423 -16.99426221
0.00027389 -0.00028221 0.00013844
-1.38410766 -22.02047897 -17.47832624
-0.00064202 0.00060185 -0.00056434
1.22064230 -1.84383714 7.63920052
0.00013311 -0.00009672 -0.00029726
3.20856920 -3.49703509 6.11746043
-0.00001946 -0.00102214 0.00048412
-6.93605404 -0.97118495 17.58944410
-0.00056961 0.00004680 -0.00049682
-8.64038838 -3.20547310 18.61962873
-0.00055083 0.00061147 -0.00039796
11.15941761 8.89491007 16.78820972
0.00021095 -0.00039067 0.00088644
10.27846646 7.37960615 14.40846716
0.00081180 0.00063031 -0.00018660
22.56258190 -12.35645829 16.84983372
0.00109744 -0.00045068 -0.00063287
21.77256510 -14.98273682 15.82274634
0.00008227 -0.00113948 0.00027186
0.38781132 12.56326815 -0.20083651
0.00029785 -0.00126836 0.00052155
2.59630817 14.14310168 -1.18430395
-0.00037027 0.00109402 0.00018588
-9.11310767 18.73282039 -11.86949549
-0.00000690 -0.00005681 0.00053489
-9.06389574 20.08620490 -9.39270954
-0.00025949 0.00090847 -0.00039436
7.43979321 -22.88259759 -4.26951762
0.00014327 0.00044708 -0.00040505
5.11645765 -23.16925410 -5.72665145
-0.00020622 -0.00023081 0.00103405
5.62777322 -10.30949375 5.08502241
0.00049347 -0.00057441 -0.00043706
4.27273312 -11.04303553 2.32723394
0.00099312 -0.00002482 -0.00029797
-9.91733739 4.46123075 -3.60110220
0.00114608 0.00068905 -0.00044953
-10.90428800 5.42422909 -6.12339625
0.00007498 -0.00035159 -0.00074937
-2.63773130 -9.50823584 -17.55183717
-0.00055712 -0.00008105 -0.00007197
-1.56396717 -12.35463262 -16.80507583
-0.00041140 0.00014712 -0.00029930
2.12257800 10.75729368 5.26532464
0.00014328 0.00052823 -0.00030649
2.08765232 8.80765847 7.43359229
0.00005080 -0.00067701 -0.00075792
29.39100207 3.37366120 4.98663699
0.00182054 -0.00014274 -0.00004954
32.06478561 3.47399525 5.66735808
-0.00018556 -0.00014868 -0.00025714
-15.75859687 33.16627023 -0.40928299
-0.00054203 -0.00027948 0.00082075
-15.18306124 31.88156078 2.20933322
0.00075038 0.00003729 -0.00010963
11.18039069 -3.70311297 9.75267215
-0.00012819 0.00053435 0.00071252
8.81684998 -1.76902137 9.79332915
0.00110400 0.00060094 -0.00032140
-5.13418168 10.04213518 -5.30776384
0.00063531 -0.00024383 0.00028394
-6.82845533 8.51774854 -3.30841390
0.00019658 -0.00028751 -0.00034209
-4.12318456 18.54961909 -18.41471274
0.00040871 0.00026578 -0.00075291
-6.94157421 18.21415908 -19.10594568
0.00128453 -0.00134148 0.00009436
-2.78348800 5.30095842 -0.90721516
0.00031724 -0.00048946 -0.00091381
-0.72478115 7.24139443 -0.19695035
-0.00026269 -0.00016580 -0.00074810
12.41699658 -17.19748298 6.01374824
-0.00026463 0.00075851 0.00070687
10.10993113 -16.90352748 7.76244337
0.00015934 0.00048241 -0.00067484
-18.80900072 22.51294298 1.70987469
-0.00003644 0.00122485 0.00032619
-20.22542731 25.23692598 1.65721052
-0.00007975 0.00079730 -0.00087526
2.23802054 -4.97337009 -9.72287117
-0.00027284 0.00055320 0.00040444
3.17474082 -3.14654311 -11.83125353
-0.00007021 0.00005273 0.00012899
-17.39418393 1.47654291 -11.12965097
-0.00005470 -0.00019832 -0.00101190
-16.35634258 2.41122163 -13.81610261
0.00004044 -0.00098996 0.00003541
20.31751363 12.72900322 14.31689829
0.00032717 0.00026801 -0.00089155
19.68159143 14.62571513 11.84117545
0.00038481 -0.00062976 0.00010420
-5.50380332 10.33873073 8.98812197
-0.00120145 0.00064699 -0.00034603
-5.79491998 8.88265686 11.63666449
0.00042195 0.00065958 0.00017746
12.10832016 -2.32459855 -1.32181437
-0.00124687 0.00060991 0.00026340
10.92795915 -4.30631077 -3.57337076
0.00041877 0.00075919 0.00040468
-9.05904063 3.45889620 0.51990594
0.00020420 -0.00057153 -0.00016795
-7.74825798 6.22258032 0.87782329
-0.00047337 0.00074280 0.00019705
-14.30671417 -9.50530349 -9.09103420
-0.00007633 0.00010262 0.00001770
-17.17221384 -8.95877218 -10.27854920
0.00038550 -0.00033350 0.00027761