First atomset in PBE400 file s0023/md050.r
-5.51620935 9.17036318 10.63202343
0.00001106 -0.00011239 -0.00002210
10.09342817 4.94458668 3.54059590
-0.00018868 -0.00016526 -0.00005924
3.86621337 1.19160234 18.20386068
0.00002793 0.00022755 0.00013664
1.34215746 -4.40057349 -16.99288760
0.00024765 -0.00010787 -0.00021790
3.68347694 5.48819559 -25.19321531
-0.00031392 0.00000645 -0.00019115
-5.01472405 -8.83358755 13.17770587
0.00066079 -0.00034676 -0.00009667
7.16266126 16.42679623 -19.34131151
-0.00019117 -0.00015003 -0.00039323
17.84538780 14.79372998 -4.33036607
0.00006991 -0.00015656 0.00014741
12.92968824 -10.77446387 -11.64924820
0.00002281 0.00006168 -0.00004308
2.78663806 4.05524057 -8.71326650
-0.00013934 0.00046102 -0.00020447
-12.83915267 -0.62587035 -2.74215422
0.00012816 -0.00038274 -0.00015373
15.72052558 -2.27059243 -29.02620405
0.00025283 0.00043388 -0.00018109
-7.68133775 -17.09166366 -4.97955872
0.00004705 -0.00023936 0.00016949
4.19318085 13.31613055 11.20155477
-0.00039291 0.00021529 0.00030037
-0.44647418 1.31816739 4.65848923
0.00016585 0.00021410 0.00002053
-16.86164824 9.76864970 20.33536373
-0.00011799 0.00009503 -0.00016062
-4.10381445 -14.70299026 0.22902155
0.00026810 0.00044339 -0.00001683
-23.47400424 -1.28553795 -3.17507398
-0.00051553 0.00003475 -0.00001182
-13.10476786 -3.39742263 -7.46033629
-0.00010428 0.00015164 -0.00016418
6.81283128 22.00461967 3.47317201
-0.00009713 -0.00009873 0.00047234
-0.44231637 0.92537114 12.11677331
-0.00010710 -0.00005713 -0.00018503
-10.56931117 -15.66867105 -13.23066675
0.00008406 -0.00032703 -0.00012107
2.35441680 9.25318951 -19.23299696
0.00011384 0.00007736 0.00004948
-9.17311990 10.53542455 4.60251351
0.00013888 -0.00039339 0.00014203
6.69136919 -16.32213584 -15.71828353
0.00024510 -0.00002186 0.00011504
10.31277438 18.19909881 0.61040121
0.00004527 0.00008537 0.00007227
6.75971164 4.10843024 11.94482466
0.00001976 0.00015089 0.00038278
6.13363292 1.42810435 -0.64283621
-0.00041537 -0.00005693 -0.00015440
1.87035870 9.10481687 -9.42554112
0.00005227 0.00038783 0.00055599
15.32067721 2.11876614 -8.60808383
0.00026914 0.00001882 0.00000337
-3.07319380 -19.68866156 -7.47751297
-0.00003761 -0.00000755 -0.00018781
-1.28074604 4.40199433 -14.87425048
-0.00020422 -0.00018261 0.00005460
-0.21776859 6.05096963 1.49840495
-0.00017349 0.00002622 0.00003400
11.02765380 4.96209958 14.78156017
0.00019379 0.00010153 -0.00020019
-7.98529577 -21.65475733 -0.68890268
0.00001093 0.00007403 0.00009760
5.03254958 -10.73777279 1.26808206
-0.00005881 -0.00021712 0.00062665
19.91783204 -5.78779434 -16.65954197
0.00017030 -0.00016842 0.00013543
-5.28361209 -0.61737337 11.56784667
0.00002072 -0.00007761 0.00015520
15.77687878 -18.25205236 3.72688586
0.00028262 -0.00032152 -0.00009963
0.77724918 -4.32876883 1.45971229
0.00017643 0.00030799 -0.00011808
-7.63306729 -4.98651319 10.05067571
-0.00039182 -0.00035075 -0.00021617
-5.05674726 -10.08286313 29.23666179
-0.00019962 -0.00022294 -0.00020648
-17.77288078 -10.41862206 -7.20994355
-0.00004010 0.00016156 -0.00005061
-13.24773332 -17.32071854 -1.40606342
0.00021108 -0.00009666 0.00007142
-26.67621770 8.67915009 -7.49566342
-0.00031750 0.00016774 0.00017284
-14.96190798 -8.73006812 8.68026134
0.00018490 -0.00013873 -0.00030892
-6.29398436 -4.20537337 -1.02843412
0.00006243 0.00047478 -0.00007017
-2.21726548 18.23490748 17.15976296
0.00027712 0.00057795 0.00023045
-12.37443054 -11.01814070 0.27683258
0.00004759 0.00012512 0.00000389
3.17585814 -2.47309687 -12.34644431
-0.00033840 -0.00015846 -0.00045005
14.01733877 -2.66872891 5.03203793
-0.00003886 -0.00027331 -0.00013869
0.33744573 -6.26208590 12.19507230
0.00006111 -0.00022319 -0.00017012
7.54988863 -0.54238587 -14.59583547
0.00014733 0.00022700 -0.00016243
10.72870470 19.21530130 10.58626030
-0.00025642 -0.00003198 -0.00010388
-18.03793627 -2.64642525 -7.80802721
0.00015668 0.00004187 -0.00020081
-2.99629922 2.69462453 -2.79358838
-0.00008567 0.00002386 0.00026174
-6.71521537 -19.41183977 -14.85581450
0.00048965 -0.00005210 -0.00002333
-12.94050332 14.82999036 15.98063352
0.00007350 -0.00024084 0.00027536
-2.72673851 13.11079353 -0.57645528
-0.00006220 0.00008859 -0.00003569
-0.04857354 9.59557052 -15.00041401
0.00003171 -0.00008243 0.00006124
2.64298783 -6.63626384 17.58658952
-0.00033235 -0.00001038 0.00020179
-9.74511328 -11.93229960 19.22338234
-0.00019395 0.00002455 -0.00023974
-21.71029251 -8.21951906 -1.43272936
0.00010213 0.00010130 0.00022177
19.14274724 -1.80610339 3.19235834
-0.00000295 -0.00020462 0.00021657
-3.69733837 8.82720448 10.06569173
0.00068738 -0.00028994 -0.00071289
-5.43868824 8.50619040 12.39544780
-0.00071333 -0.00048848 -0.00106545
11.47592450 4.00265141 4.23088089
0.00094154 0.00007895 0.00170023
9.85352569 6.13436097 5.01218019
0.00088557 0.00012354 -0.00027939
3.57939137 2.80109120 17.10519036
0.00016773 0.00016304 -0.00047387
4.68206955 1.54573345 19.85593124
0.00049945 0.00012997 0.00056166
2.53483776 -4.30534624 -15.66340510
-0.00010573 0.00045176 0.00037656
-0.20117119 -4.88191061 -16.10290365
0.00038507 0.00060224 -0.00016046
2.07221973 5.80003592 -24.22196483
0.00030116 0.00080087 -0.00062901
4.48743293 4.29808263 -23.97046752
0.00071668 0.00056648 -0.00043652
-4.57911614 -10.57577518 12.74431554
-0.00033405 0.00026009 -0.00051731
-5.43840079 -9.05857420 14.94373281
-0.00027607 0.00049345 0.00136086
6.66497786 14.95238601 -20.46743474
-0.00089947 -0.00008401 0.00061805
8.18013812 15.53964735 -18.02932179
-0.00086377 0.00107576 -0.00018812
16.16529007 13.81563734 -4.35792916
0.00034481 -0.00021061 0.00018034
18.74714617 14.04282181 -2.83661436
0.00202212 -0.00011487 0.00004327
12.89851407 -12.51968782 -12.38200540
-0.00020527 0.00007611 -0.00092732
14.66541237 -10.10627927 -11.83798040
-0.00049665 -0.00070280 -0.00016008
4.43650431 4.42597938 -9.57602531
0.00044566 0.00044061 -0.00122861
1.94704611 5.80988617 -8.65480374
-0.00063965 0.00007899 0.00002083
-12.45131359 -1.34709829 -4.38016790
-0.00003166 -0.00080885 -0.00023099
-14.63171878 -0.30401162 -3.02871874
0.00008203 -0.00079062 0.00131306
16.09038435 -2.79660784 -27.06799227
0.00004225 -0.00039556 0.00028825
14.02623519 -3.12059138 -29.42513457
0.00018068 0.00104105 -0.00112211
-6.79769161 -17.80883432 -3.44976627
0.00005997 0.00012382 -0.00011606
-7.55823233 -18.71532136 -6.14660426
0.00023176 -0.00013687 -0.00063658
2.59324886 14.41254841 11.10861862
-0.00042492 -0.00043779 -0.00060122
4.62233954 13.51351439 12.93440252
0.00027839 -0.00062366 -0.00018072
-2.10484157 0.75599012 4.03188054
-0.00070436 -0.00028211 -0.00025395
0.43144729 -0.26052196 4.86263247
0.00103469 -0.00125722 -0.00022839
-15.21914309 8.95118652 20.66222283
-0.00048344 0.00027452 0.00037486
-18.07606688 8.43868531 20.80746611
-0.00047318 -0.00021803 0.00008583
-2.56788926 -15.76580844 0.76508324
0.00037918 -0.00047022 -0.00013827
-5.79941103 -15.23214110 1.15642997
0.00013268 0.00112946 -0.00033558
-24.33622984 -2.58629523 -4.26660369
0.00069832 -0.00060600 0.00095119
-22.11939674 -0.63565104 -4.45926344
0.00109613 0.00054780 0.00044746
-14.85552539 -2.71784867 -7.31767688
-0.00000866 0.00000078 -0.00022533
-13.13592701 -5.17525228 -7.06983740
0.00040220 -0.00014598 -0.00043990
7.41596519 22.89394822 5.00755032
-0.00029909 0.00090070 -0.00038053
6.70359776 20.08532662 3.89460376
0.00086734 -0.00007495 0.00132087
-0.23097599 1.41262401 13.85379337
0.00017902 0.00044884 0.00017707
-2.25472845 0.21574049 11.97446749
-0.00037540 -0.00023827 0.00001320
-8.76968682 -15.94624461 -13.57371437
-0.00020190 0.00058417 -0.00000683
-10.74383063 -16.79096587 -11.86485341
-0.00046972 0.00042492 -0.00021499
3.64014015 10.11825010 -20.15054889
-0.00065174 -0.00060100 -0.00012234
2.23965573 10.13881882 -17.67737525
-0.00052626 0.00118037 0.00030328
-8.53674980 8.79235550 4.49124587
0.00018586 -0.00000682 0.00051559
-10.50128316 10.73838221 3.34786596
-0.00041944 0.00039310 -0.00116202
5.47326626 -16.54017429 -17.03729105
0.00021211 0.00037712 0.00062520
6.91787604 -14.50625450 -15.32732152
-0.00073856 -0.00025751 -0.00050774
9.26824794 17.88081854 2.20928406
0.00040007 0.00049634 -0.00010739
10.36244563 19.97768020 -0.03898584
-0.00069732 -0.00223442 -0.00053248
6.84857859 2.29085305 11.81940528
0.00004824 0.00109591 0.00000593
6.82199424 4.91778105 10.25963757
0.00013352 0.00086516 0.00133792
7.50669995 2.66421504 -0.38714646
-0.00047774 -0.00045668 -0.00013399
6.35513428 0.19075976 0.75493619
-0.00018732 -0.00005736 0.00020445
3.13948386 10.18091227 -8.58488104
0.00012071 -0.00022507 0.00034459
0.28520181 9.20974824 -8.46812172
-0.00047925 -0.00022728 -0.00006275
13.53478891 2.79654698 -8.74259218
-0.00028917 -0.00011566 -0.00078326
15.20483009 0.62558292 -7.40436006
0.00023314 -0.00035964 0.00037440
-4.82131577 -19.72989059 -8.10227219
0.00074909 -0.00049564 -0.00127681
-3.47400342 -20.25305140 -5.61197400
0.00094953 0.00053273 0.00080431
-0.69724310 3.21272290 -13.47216694
0.00103927 -0.00021456 -0.00037233
-0.80807747 3.50030501 -16.48326966
-0.00000575 0.00046746 0.00057237
0.76842194 7.17440206 2.83403969
0.00021680 -0.00044244 0.00029466
-0.70411268 4.47435766 2.08020268
0.00063502 -0.00023741 0.00082407
10.50195478 5.51619503 16.50778956
0.00074796 -0.00038142 -0.00014979
9.42219610 4.74569630 14.08389066
-0.00011114 0.00070215 -0.00104220
-6.85435012 -22.34248911 -1.95564394
0.00072523 0.00041033 0.00003653
-9.58740374 -22.43509948 -0.92649145
0.00016311 -0.00060643 -0.00058928
5.82139832 -11.55428180 -0.13274845
-0.00066412 -0.00006623 0.00053205
3.87894234 -9.46368873 0.38930732
-0.00009741 -0.00024595 0.00076499
19.26026434 -7.51008616 -17.46462448
-0.00109818 -0.00122852 0.00018761
18.36771581 -5.44863873 -15.62995442
-0.00004417 -0.00089651 0.00120592
-6.48573543 0.20632309 12.71257273
-0.00035803 0.00014089 0.00044051
-6.05988746 -2.12722800 10.98636685
-0.00079963 0.00041040 -0.00094003
15.40066685 -19.65879822 2.46665485
0.00006657 -0.00002629 -0.00083515
16.15049314 -18.74679163 5.43992776
0.00027802 0.00008349 0.00056091
-0.14379275 -2.73612800 0.94849133
0.00051406 -0.00047030 0.00057183
1.25895435 -4.38142903 3.24155266
0.00068643 -0.00015126 0.00023839
-6.64443579 -6.01906118 11.27706743
0.00078315 -0.00001217 -0.00017953
-9.49219646 -4.97383913 10.44656185
-0.00060314 0.00083709 0.00040997
-6.61894531 -11.15200148 29.00744317
-0.00066060 -0.00012778 0.00032919
-3.98943181 -10.89245924 30.42052061
0.00026822 -0.00039977 -0.00064482
-17.39031452 -11.55644653 -5.74660995
-0.00151515 0.00031196 -0.00109008
-19.09141606 -9.10837945 -6.73045700
0.00020638 0.00052043 0.00091222
-12.80091978 -17.30681339 0.32086094
0.00017553 -0.00036956 0.00030843
-11.51168279 -17.51183566 -1.94193012
-0.00051216 0.00026308 -0.00066520
-27.43541353 9.25878730 -5.94898082
-0.00092640 0.00023265 0.00064648
-26.50575291 6.76937940 -7.39266872
-0.00015371 -0.00051051 0.00028361
-13.53376951 -9.81768978 9.25206553
-0.00065784 -0.00079360 -0.00004849
-16.39260182 -9.05156951 9.63339956
0.00018953 0.00005456 -0.00002139
-5.10654419 -3.61717209 0.26144343
-0.00045033 0.00017132 0.00024955
-5.88148720 -5.95402782 -1.30476134
-0.00003281 0.00065979 -0.00047041
-2.98315720 16.80935284 17.93993554
0.00099784 0.00080136 -0.00056399
-3.67520020 19.18998539 16.37203281
0.00040258 -0.00065116 0.00060662
-11.31528373 -11.72140511 -1.15622511
-0.00114083 -0.00112799 0.00036796
-12.74983164 -9.33344025 -0.35505611
-0.00087940 0.00020882 0.00016612
1.67349321 -1.15690853 -12.53632075
0.00134202 -0.00049199 0.00033418
4.03772709 -2.11150673 -10.74735413
0.00044418 -0.00025481 0.00054195
14.35353200 -4.00847156 3.80057590
-0.00004627 0.00002743 -0.00088338
13.73760892 -3.94845040 6.33011774
-0.00026157 0.00020611 0.00038853
-1.42600174 -6.21808479 11.98676599
-0.00014033 0.00096079 -0.00023174
1.37443210 -4.78274144 11.90190268
-0.00006085 0.00027457 -0.00133812
8.75981115 -1.90324401 -14.10992349
-0.00061643 -0.00010422 0.00035698
6.01782657 -1.51474696 -14.57805462
-0.00027697 0.00075256 0.00014122
9.93618771 17.54802721 10.05613015
-0.00071782 0.00113002 -0.00063205
10.74591393 19.29101934 12.43780268
-0.00043965 -0.00024100 0.00064230
-18.92838712 -4.07987150 -7.12925909
-0.00019262 -0.00055468 0.00089299
-18.65069519 -1.18714341 -6.82843887
0.00017748 0.00055248 0.00000542
-2.09614702 3.78613497 -1.60674269
-0.00001792 0.00087110 0.00005439
-2.13025678 1.06887582 -2.84529314
-0.00041170 -0.00024732 0.00006758
-6.45465804 -21.26103722 -14.35262386
-0.00063127 -0.00000024 0.00122474
-4.87930396 -18.89602161 -14.76508759
0.00023516 -0.00050838 -0.00027593
-12.20517462 13.94722248 14.57013683
0.00047269 -0.00129052 -0.00053545
-14.66715574 14.15951546 16.02190447
0.00063614 -0.00081501 -0.00080190
-3.41542752 11.35390783 -0.26200339
-0.00057767 0.00001406 0.00085013
-3.48311812 13.89736853 0.92418097
-0.00000247 -0.00031971 -0.00107247
-0.11837714 7.59727521 -15.08082611
-0.00030712 -0.00008654 -0.00004656
0.62242052 9.71967994 -13.20277769
-0.00028421 -0.00092163 -0.00081125
2.65861550 -7.06975361 19.43399089
-0.00065416 0.00048340 0.00049951
0.79108944 -6.03023739 17.55070830
0.00070744 0.00044044 -0.00000097
-11.14343241 -11.12729481 18.10268594
-0.00057158 0.00007431 -0.00054421
-9.34795326 -13.49581558 18.29472696
0.00002434 0.00026828 -0.00007274
-22.19462432 -6.56248632 -0.46164139
-0.00003596 0.00012480 0.00081765
-23.34554838 -9.04393427 -1.40961929
0.00032063 0.00011772 0.00060674
19.85308165 -3.11333404 4.25704942
-0.00073467 0.00033819 -0.00062399
17.58047408 -1.59138026 4.14204117
-0.00039558 0.00023920 -0.00045009