First atomset in PBE400 file s0023/md059.r
-5.02909166 9.19211009 11.94644670
-0.00008248 -0.00004595 -0.00044227
10.59794890 4.17834331 3.40058589
0.00020247 0.00017094 -0.00000868
6.36238753 1.05654187 19.48388773
-0.00000490 -0.00010933 -0.00016811
6.25320551 -11.76206164 -20.11844153
-0.00015088 -0.00008398 -0.00005633
4.09137587 5.85368488 -27.47068382
-0.00012802 0.00022675 -0.00030449
-0.79339838 -14.41527550 17.07264793
-0.00003299 -0.00022525 0.00024353
9.98720227 13.87868216 -17.42146351
-0.00013384 -0.00000492 0.00004391
17.37535702 16.02973062 -0.05243167
0.00012784 -0.00008104 0.00010383
19.35941201 -9.06872041 -11.81905764
0.00008355 0.00031153 -0.00011647
-1.08317482 6.60507182 -14.39511409
-0.00008899 0.00015458 0.00015248
-13.77035862 -4.60733967 -0.93916744
-0.00019376 0.00039936 -0.00036874
14.18596387 -3.81390507 -35.81812965
-0.00009450 0.00018353 0.00014969
-8.06957888 -22.65754187 -3.28186694
-0.00014849 -0.00006570 -0.00037744
4.10282974 11.93894554 11.82873790
-0.00003376 -0.00004837 0.00009218
-0.02358507 -0.38436359 1.62758315
-0.00007922 -0.00003831 -0.00023113
-14.11344899 6.20182123 18.56421490
0.00038203 0.00018139 -0.00017140
-2.79544201 -15.60333938 2.51196761
0.00010554 -0.00040784 0.00000439
-23.28817652 -0.50536657 -7.30832575
0.00012461 0.00024580 0.00014742
-13.56331855 -5.36251356 -6.32094125
-0.00036245 0.00046837 0.00004824
4.19398433 22.93462195 4.43285331
-0.00017766 -0.00008271 -0.00009561
-5.12139599 4.96819011 6.53917609
-0.00002663 -0.00006358 0.00015092
-18.07663521 -16.18256494 -10.65673543
0.00017152 -0.00005760 -0.00025414
6.09269830 6.63829923 -19.71710648
0.00002498 -0.00000204 -0.00000240
-2.49199055 11.24025099 6.75605881
-0.00003578 -0.00001170 0.00024722
1.52742351 -18.88770543 -8.59933092
-0.00006377 -0.00006616 -0.00023491
13.42227629 18.63025833 2.27022700
0.00021037 -0.00002029 0.00005228
4.05074385 5.68526379 8.52388401
0.00001368 -0.00012997 0.00003756
8.22546358 -0.18321331 0.53546298
-0.00010150 -0.00000928 0.00058198
-4.42676991 9.13258552 -2.59741908
-0.00012765 0.00038701 -0.00047881
15.82138653 0.74515057 -10.11232265
-0.00028473 -0.00021988 0.00018761
-2.95502631 -20.77807691 -11.41120948
0.00041887 0.00031722 -0.00013763
2.23300608 13.34607175 -16.85352539
0.00021486 0.00000970 -0.00011821
1.31662789 5.34889623 0.87226224
-0.00024573 -0.00004569 -0.00002398
11.97927394 4.45694661 14.57981090
0.00022247 -0.00005032 0.00007134
-8.94523533 -23.64971170 1.96717082
0.00036008 -0.00003132 0.00003683
6.40001402 -9.57283069 -1.25675105
0.00001280 -0.00006207 0.00020694
19.84454857 -3.58184127 -16.62827354
0.00024144 0.00014741 -0.00005682
-9.99221140 7.49560681 7.31175756
0.00004612 -0.00019183 -0.00032860
11.66129405 -21.79157203 7.95249451
0.00002394 -0.00018872 0.00018213
-0.03388062 -3.38883340 -2.57427928
0.00000666 0.00008782 0.00015992
-6.95239672 -7.45617547 7.61137934
0.00006965 -0.00002940 -0.00033290
-0.22978534 -6.58758063 27.68831358
-0.00025608 -0.00034487 0.00027456
-12.96373617 -11.86644866 -3.70776172
0.00006120 0.00027357 0.00018664
-10.94983841 -18.12429740 -1.10745230
0.00046008 -0.00020722 0.00018822
-30.93922668 7.06649793 -6.88619293
0.00000544 0.00011168 0.00014909
-14.83437665 -8.48148587 11.07827516
-0.00035828 0.00016607 -0.00025252
-5.71036065 -4.13631283 -3.92423276
-0.00009209 -0.00012008 0.00006552
-7.38575550 16.33250183 15.28553623
0.00017994 0.00010469 0.00044736
-8.70978384 -11.22005562 4.47215889
0.00006009 0.00010510 0.00003795
0.00943835 -1.50002498 -13.21164580
0.00050834 0.00016189 0.00028843
10.58653216 -2.97985994 6.69598314
0.00030059 -0.00000332 0.00013453
-0.71280837 -5.29971363 13.38746908
-0.00019116 0.00020147 -0.00005570
4.51290809 0.22821726 -14.13812934
-0.00002522 0.00010557 0.00021218
8.21818167 19.92353673 11.75368829
-0.00021005 -0.00027654 -0.00009194
-18.21433341 -2.80624991 -7.17018801
-0.00006915 -0.00020325 0.00022273
-3.98601311 3.61554649 -6.55479940
-0.00039968 0.00018836 -0.00020594
-13.23004682 -14.49157264 -11.72125036
0.00017985 -0.00002720 0.00001533
-11.67237449 13.40026930 14.81585975
-0.00012932 -0.00043888 -0.00010063
-1.50751556 13.20220815 0.87286544
-0.00010264 0.00011663 -0.00023469
5.07478737 17.96472168 -20.06254343
-0.00026529 -0.00039888 -0.00023601
3.26195120 -7.95915541 15.72261972
0.00022419 -0.00008287 0.00025961
-8.46886178 -11.53774799 22.70296940
-0.00018230 0.00016648 0.00046422
-22.26689105 -8.39360716 -2.97657103
-0.00006516 -0.00012903 -0.00000629
18.76058933 0.51663388 4.30707450
-0.00000335 0.00007280 0.00023039
-5.50179727 7.65069301 11.13398291
-0.00059124 0.00072268 0.00077929
-5.41534733 8.80261546 13.76897914
-0.00031161 -0.00003266 -0.00094862
11.08428692 3.04370690 4.78432569
-0.00050362 0.00067176 0.00007894
8.93542590 4.96251312 3.78890254
0.00015668 -0.00029278 0.00057512
7.75432989 1.88898487 18.70948971
-0.00033479 -0.00124438 0.00044167
5.00320667 2.38818061 19.83898138
0.00039918 0.00020677 0.00107339
5.75598813 -10.74123729 -21.54800372
-0.00107023 0.00095389 0.00108763
7.61681884 -10.83241333 -19.30692699
-0.00073128 0.00150000 -0.00072771
2.77249545 5.89761320 -26.14694348
0.00067602 -0.00168380 -0.00096572
3.04095281 5.21296675 -28.84995312
0.00077242 -0.00020395 -0.00053038
-0.02230883 -12.87966441 16.79414969
0.00097921 0.00041967 0.00030141
0.07345932 -15.70355740 15.97698987
0.00006534 -0.00091617 0.00020323
11.58680159 12.98562843 -17.92135535
-0.00000596 0.00070939 0.00040540
9.80935403 14.09117360 -15.46554351
0.00022585 -0.00038845 -0.00027819
16.88533916 14.25975426 -0.63743812
0.00039196 0.00104659 0.00002149
18.97752365 15.57415441 0.68779085
-0.00018227 0.00051570 0.00004468
19.37374584 -10.95103498 -11.51703610
0.00078925 0.00055087 -0.00041812
17.96614016 -8.83469300 -13.12696386
0.00028003 -0.00054999 -0.00006833
0.78853342 6.06523583 -14.66746501
0.00051213 0.00051160 -0.00110679
-1.50042322 5.76778373 -12.65113721
-0.00111059 -0.00032775 0.00218972
-13.49222812 -4.26051370 -2.67596504
-0.00026346 -0.00107257 0.00085949
-14.62165670 -3.09824148 -0.16170522
0.00034614 0.00042993 0.00009269
15.21476533 -4.66341597 -34.54315052
0.00002981 -0.00001877 -0.00034932
14.47996179 -2.05710054 -35.25696196
-0.00081672 0.00002817 0.00058165
-9.69990145 -22.88724192 -3.87546014
0.00032850 -0.00055016 0.00003787
-6.93459839 -24.16127221 -3.77222230
0.00047462 0.00068227 0.00020640
3.44235650 12.26117766 10.15725123
-0.00121130 -0.00003958 0.00024097
3.56059759 13.09592730 13.07351661
-0.00038368 0.00050684 0.00038588
-1.61974559 -0.28618354 2.68055171
-0.00016990 -0.00003813 -0.00002455
1.30185409 -0.42492332 2.77087919
-0.00072030 0.00029129 -0.00124365
-12.85184314 5.48731208 19.68231017
-0.00075605 0.00020533 0.00053258
-15.81009737 5.84891899 19.47471157
-0.00065176 -0.00036789 0.00011422
-1.59115133 -16.91100078 2.11101338
0.00024415 0.00048372 0.00081476
-4.01613145 -16.59557583 3.68331108
0.00044144 -0.00117872 -0.00054776
-24.81072506 -0.88807011 -8.31047048
-0.00069538 0.00010757 -0.00057927
-21.64095949 -1.33013392 -7.99073649
0.00016740 -0.00028501 -0.00135497
-14.92311802 -4.44438928 -7.31887283
0.00087372 0.00026101 -0.00051110
-12.52517690 -6.17801929 -7.48221164
-0.00038088 -0.00065836 -0.00028617
4.63609489 23.58195298 6.26157767
0.00007902 -0.00086213 -0.00021790
5.07461686 23.84644842 3.02925577
0.00003006 -0.00090204 0.00005957
-3.45644584 5.43532983 7.47917177
-0.00067632 -0.00020037 0.00082305
-4.86123812 3.28299249 5.77514670
-0.00106201 0.00124205 0.00002020
-16.24444227 -16.20558081 -10.80015612
-0.00141273 0.00014799 -0.00038797
-18.75468062 -14.42724999 -10.63641500
0.00058681 0.00050331 -0.00046867
6.56764063 8.32710360 -20.02896961
-0.00045440 -0.00039205 0.00067952
5.60710030 6.50800133 -17.84333328
-0.00010239 0.00066277 -0.00107064
-2.44271069 10.63824146 5.03760265
0.00072119 -0.00046087 -0.00110714
-2.49473591 9.67713876 7.69123289
-0.00027785 -0.00048566 0.00032914
1.04724268 -20.71271510 -8.27817343
0.00076975 -0.00021059 0.00077264
3.08081501 -18.82520574 -9.49942597
-0.00012416 0.00037072 0.00060468
11.99718891 18.33346893 0.94542756
0.00067489 -0.00044036 -0.00017243
14.75790652 17.48540191 1.55004015
-0.00022835 -0.00000810 -0.00016766
4.53673272 3.92223275 8.68169343
0.00071090 -0.00004270 0.00031657
4.68422310 6.49273548 10.05250071
-0.00061297 -0.00073571 -0.00040253
9.34326655 1.33384698 1.05733160
-0.00022597 -0.00003682 -0.00021548
7.57264030 0.42256692 -1.20644838
0.00014375 -0.00041521 0.00071763
-3.15484905 8.75199697 -3.93893840
0.00024447 0.00036522 -0.00061498
-3.67215292 8.59659792 -1.02294625
0.00007466 0.00021783 0.00042597
14.50551918 2.12082183 -9.90149071
-0.00006980 0.00000422 0.00046787
16.31375622 0.64388374 -8.32805796
-0.00080156 -0.00076840 -0.00004299
-4.75895090 -21.50210735 -11.53036882
0.00094882 0.00041830 -0.00056851
-2.73084217 -20.64318187 -9.51202036
-0.00007580 -0.00012231 0.00063949
0.79726555 12.04327629 -16.78152895
0.00054243 0.00073716 -0.00049370
3.60548507 12.47708190 -17.87548009
-0.00005370 -0.00019721 -0.00065368
2.95483050 5.71671931 1.89980641
-0.00094948 0.00026612 -0.00010083
1.02701872 3.49038179 1.05767588
0.00145031 -0.00025966 -0.00050310
10.83903524 5.22805454 15.87424638
0.00066093 -0.00015746 -0.00035714
11.58698097 5.75590770 13.21706329
0.00085349 0.00095976 0.00008439
-8.59580213 -23.58389005 0.11816527
-0.00059134 0.00010130 -0.00036608
-9.61543125 -25.60168044 2.08884551
-0.00042552 0.00039084 0.00006453
7.30902673 -7.94012611 -1.50483858
-0.00069030 -0.00072106 0.00001503
4.63576531 -9.09460203 -2.03572955
0.00056380 -0.00049830 0.00025756
21.19527845 -4.36742496 -17.55944340
-0.00000690 0.00107761 0.00002186
18.75312149 -5.06050776 -16.55291910
-0.00068278 0.00062252 -0.00025551
-8.40252157 6.64697134 6.89934699
-0.00089068 0.00055735 -0.00090488
-11.34700233 7.14625282 6.18307412
0.00035331 -0.00045407 0.00064686
13.12737762 -21.34689776 8.88876584
0.00028905 0.00021275 -0.00024045
11.91697415 -23.60085643 7.65750809
0.00034430 0.00040058 0.00009795
0.58012585 -2.73378707 -4.17324359
-0.00047566 -0.00056169 0.00024422
0.15125775 -2.12468312 -1.31390578
0.00028677 0.00016338 -0.00045563
-7.34079821 -8.73315566 6.26764949
-0.00009577 -0.00154101 -0.00022740
-8.47356604 -6.36605838 7.62934310
-0.00000820 -0.00022176 0.00057468
0.81378965 -7.71466481 28.76160287
0.00012972 -0.00029737 -0.00078039
1.03670707 -5.61295710 26.65693489
0.00092191 -0.00116643 0.00051845
-13.21474085 -13.63524252 -3.84309450
-0.00089792 0.00019218 -0.00026415
-14.58507433 -11.22784283 -2.98881347
-0.00040849 0.00012892 -0.00051914
-9.51116013 -19.23627644 -1.64192455
0.00126577 -0.00103647 -0.00049666
-11.46686254 -18.61561104 0.75567600
-0.00070926 -0.00037385 -0.00045231
-31.05056587 7.71362706 -5.23072454
-0.00020797 0.00048876 -0.00050378
-32.55932146 6.51322615 -7.53531643
-0.00073824 0.00026641 -0.00017992
-13.70453606 -9.43768233 12.42168865
0.00039578 -0.00013982 -0.00030257
-16.36974477 -9.46598991 10.99858820
-0.00040320 -0.00086095 0.00043463
-3.90201080 -3.70452181 -3.61665213
-0.00020665 -0.00071356 0.00035850
-5.89325439 -5.03494719 -2.12310933
-0.00015541 -0.00031684 0.00012924
-6.80347194 16.94872742 16.98278578
0.00031254 -0.00047505 -0.00000905
-5.89377664 15.61687506 14.35571643
-0.00023717 0.00013475 -0.00063342
-8.81509223 -11.64605074 2.60721265
0.00174118 -0.00022484 0.00013180
-8.74092830 -12.78309752 5.43422577
-0.00090968 0.00062639 0.00145933
-1.36964763 -2.13040722 -14.41509171
0.00050235 -0.00007245 -0.00023320
-0.66968936 0.09490429 -12.45764498
0.00110271 0.00073331 0.00004763
10.75080546 -4.67754103 6.00545097
0.00036684 0.00020569 -0.00034836
9.14912851 -3.04287009 7.96170808
-0.00158966 0.00084780 -0.00022685
-1.64892885 -6.47684896 12.25635619
0.00024810 -0.00059035 0.00032772
-0.29660132 -3.83940317 12.29422110
-0.00036901 0.00045638 -0.00050037
5.86505203 -0.81475026 -13.38481498
-0.00027793 0.00088373 -0.00054101
2.87830242 -0.76721886 -14.15019848
0.00036606 -0.00034379 -0.00056319
8.00700750 18.04203753 11.64763730
0.00041210 -0.00052176 0.00070018
10.14570946 19.88957460 11.62900271
0.00085573 -0.00018695 -0.00078495
-18.98414080 -4.36149873 -6.40751147
-0.00012285 0.00011078 0.00028003
-17.70645627 -1.66995356 -5.76003501
-0.00058883 -0.00076307 -0.00062129
-4.73832440 5.30103542 -6.92431604
0.00074568 -0.00025452 0.00000509
-5.26617558 2.65533201 -5.52041773
0.00041648 -0.00006855 -0.00048469
-12.63998958 -13.21044760 -10.35926955
-0.00044689 -0.00052161 -0.00001696
-12.16468491 -14.39910411 -13.21192246
0.00099289 0.00097831 -0.00072701
-10.07668159 14.39367682 14.94079105
0.00042404 0.00011398 -0.00024618
-12.16088689 13.30134944 16.62430714
-0.00081753 -0.00012879 -0.00038426
-1.30880118 11.46834558 1.22980131
0.00019883 0.00008503 -0.00049093
-0.89380100 14.04035605 2.45055966
0.00083175 -0.00018709 0.00154439
6.61712716 16.96126921 -19.80070830
-0.00126011 0.00000090 0.00078138
5.63411463 19.88506091 -19.77190590
-0.00053321 -0.00060890 0.00047075
2.36825942 -8.32051842 17.29573721
0.00073953 -0.00033912 -0.00034328
1.91901617 -7.12103278 14.61909110
-0.00005531 0.00078713 -0.00092339
-10.05677206 -11.92970047 21.86604354
-0.00023515 -0.00073466 0.00026523
-7.25782011 -12.75316872 22.00758232
-0.00063744 0.00040948 0.00053266
-22.51539470 -6.56279451 -2.66866861
0.00016237 0.00027845 -0.00102355
-23.15333815 -9.25051375 -1.58261633
0.00024798 -0.00007973 -0.00040041
18.67018593 -0.92949024 5.58105247
0.00041358 -0.00010141 0.00118711
17.09005509 0.18702618 3.41716201
0.00065688 0.00004071 0.00018891