First atomset in PBE400 file s0027/md024.r
-7.18178639 28.37756368 -13.14556076
0.00018258 -0.00012098 0.00020236
-0.19159870 -15.93019910 10.27043970
0.00011423 0.00012914 -0.00028629
-8.01784420 -3.60146756 4.88570932
0.00011634 0.00013398 0.00001217
9.17859687 -9.62983857 -8.56198114
-0.00006649 -0.00011553 0.00036011
11.88020683 3.60998161 4.54059492
0.00001019 -0.00016431 -0.00018802
-3.73418976 7.98447487 -1.61673549
0.00006129 -0.00008258 -0.00032611
-23.31531838 6.36560396 -5.23534447
-0.00026285 0.00017204 -0.00017141
7.26286745 -10.23956883 10.27560340
-0.00017527 0.00021095 -0.00001207
-6.89001549 0.01554968 -12.67357357
-0.00034471 -0.00003661 0.00000009
-3.84794347 0.77041917 -3.18985819
-0.00027067 -0.00001281 -0.00014418
-2.76810156 15.96986125 -0.80386376
0.00032267 -0.00011754 -0.00048880
-7.52466124 -15.04264044 -19.31675407
-0.00000004 -0.00005234 0.00010331
12.93215393 3.48745827 21.98796023
0.00019176 -0.00007566 -0.00007511
-3.32055871 6.21902142 6.28286797
0.00006170 -0.00018320 -0.00003336
-9.14079855 18.83055916 -10.99007257
0.00042423 0.00032140 -0.00000557
5.92317866 -13.45315119 -1.30735412
-0.00013567 -0.00021420 -0.00025903
-8.35029149 9.69424745 -4.53622907
-0.00001976 -0.00013993 -0.00031899
-11.94131276 -10.49637204 6.59493766
-0.00026410 0.00020524 -0.00006953
4.33977184 9.06650686 9.36270355
0.00002491 -0.00006339 -0.00020684
17.41226280 4.20985638 24.58325460
0.00000230 -0.00005112 -0.00005239
1.96623633 -9.51442877 7.06163520
-0.00019566 -0.00017175 0.00030747
15.10347709 -9.28734082 -13.13082628
0.00013605 -0.00015322 -0.00014114
14.17425677 -7.40916494 2.16180834
-0.00005114 0.00041458 -0.00008059
4.64686006 0.19975760 -0.87680312
0.00006049 0.00037285 -0.00029247
-10.29622154 8.11007186 8.31964228
-0.00000973 0.00011227 0.00001627
-2.20994029 11.99499208 1.87934684
-0.00007857 0.00003249 0.00014071
8.46604301 -5.25316396 19.05643977
0.00011635 -0.00043296 -0.00004710
-3.71985288 -0.28187513 -8.07735876
0.00003244 0.00031154 0.00015627
8.03849532 5.98584356 7.05193382
0.00011461 -0.00020814 -0.00007666
6.26894662 -0.69375486 -5.75145232
-0.00002317 0.00029840 -0.00000566
-9.08684615 -12.06941795 0.34075089
0.00003429 -0.00000822 -0.00001436
11.28935102 -0.99577841 6.20035098
0.00001037 0.00001534 0.00009538
-3.49788519 -5.74633305 7.27669114
-0.00038176 0.00010524 0.00016716
-12.45850804 19.22262120 -0.19033959
0.00019120 -0.00032432 0.00003411
5.37993539 -5.32335121 -13.47933223
-0.00012282 -0.00008013 0.00008607
-3.14316074 -10.68432733 9.05178402
0.00018885 0.00000752 -0.00007102
-0.36265415 3.28804186 14.27382601
0.00013925 0.00015139 0.00013980
8.32447859 -9.49535410 -21.28945102
0.00027414 0.00000565 0.00003935
-16.15645716 -18.92857831 -2.20889046
-0.00002317 -0.00006010 0.00027771
4.65097728 1.74421881 13.38315163
-0.00005312 -0.00003568 0.00028844
0.34813055 2.91922431 21.75485033
-0.00005571 0.00012888 -0.00016411
-0.88451618 -3.74742038 1.77801964
-0.00009147 -0.00004384 -0.00010767
13.92409752 -10.16173345 -7.99191914
-0.00034940 -0.00030438 -0.00011491
-8.56737932 18.22670524 -5.94433794
-0.00023273 -0.00009581 -0.00002210
-22.34757472 4.33056822 4.14663454
-0.00011012 0.00026229 -0.00029284
-0.85630740 -22.32931882 -13.88776643
-0.00000039 -0.00007601 0.00003649
7.36981534 6.42752874 13.43334830
0.00028836 0.00041536 0.00030304
0.64197950 -3.94099656 -12.86544759
-0.00024072 0.00007678 0.00048529
-16.89295950 -2.80424146 5.53693419
0.00008847 0.00013355 0.00009911
10.62717214 2.56075155 -8.73211672
-0.00010147 0.00011218 -0.00011081
-3.75627216 -7.24297722 -5.90781898
0.00006836 0.00015976 -0.00000083
19.20088563 7.47589436 13.64921119
0.00002431 -0.00000804 -0.00018247
-8.88018790 -1.32149200 -2.31342639
0.00038309 -0.00010046 -0.00000587
-20.52131692 15.86514147 15.89633699
-0.00022800 0.00007894 0.00017078
3.93575990 16.32709195 -2.17110493
-0.00017975 0.00014077 0.00024404
4.18396869 -6.25462320 -20.45959936
0.00034907 -0.00040012 0.00029839
-16.04040753 9.17592662 17.67301548
0.00035027 -0.00054603 0.00026910
-3.39104445 -11.23657906 -9.02994950
0.00035667 0.00005508 0.00010752
10.40585205 -1.91074581 -11.55569826
0.00010639 -0.00013918 -0.00019034
4.94653985 1.86039686 7.24878972
-0.00007002 -0.00009006 0.00013024
15.44522677 3.83690160 -6.72682252
-0.00003291 0.00005247 -0.00023622
-20.78279292 10.20322652 -8.07201060
-0.00015715 -0.00032579 -0.00036712
-0.33433735 19.73335418 -6.73557763
-0.00023710 -0.00011674 0.00031838
-4.39178423 -0.26708898 -20.25254207
0.00001560 -0.00014817 0.00010861
-8.64584885 29.38726813 -13.61584708
-0.00029443 -0.00039234 -0.00007116
-7.64624747 26.57558585 -13.30584409
-0.00089183 0.00056729 0.00111181
-1.17947648 -16.63686802 8.93972706
0.00058537 0.00068023 -0.00057178
-1.31973301 -15.71638329 11.80749386
-0.00088913 -0.00022232 0.00097269
-9.65742956 -2.89947093 5.79722049
0.00053942 0.00051712 -0.00065061
-6.66530260 -4.14142296 6.04358465
0.00028073 0.00015962 0.00002819
11.12660451 -9.94599949 -8.23901014
-0.00112860 0.00013447 -0.00037960
8.56221965 -8.30875235 -7.51358174
0.00029891 -0.00038241 0.00032795
11.92631073 3.92395448 2.70197431
-0.00037634 0.00108396 -0.00082697
10.34000118 4.56227448 5.21058914
-0.00078463 0.00007637 -0.00066701
-2.60550066 7.70070975 -3.07176614
0.00033494 -0.00000809 -0.00047250
-3.22363520 9.38099616 -0.46904052
0.00133684 0.00007408 0.00033176
-23.99221951 5.38373367 -6.67707196
0.00126223 -0.00030037 -0.00008652
-22.85474353 4.91967778 -3.92989939
-0.00000786 -0.00021834 0.00013085
5.83944559 -11.60463150 9.90996372
0.00040343 -0.00068988 -0.00068436
7.68370171 -10.31171780 12.13326069
0.00036919 -0.00026322 0.00073447
-5.03499501 0.06064529 -13.08800903
-0.00069481 0.00031283 0.00018054
-7.30261878 -1.89331645 -12.30635499
0.00004850 0.00012793 -0.00049708
-4.80185532 2.22927294 -3.64841378
-0.00010834 0.00021692 0.00011972
-2.28187726 1.43473680 -2.51077975
-0.00012026 -0.00047851 -0.00012624
-2.04738802 17.68405123 -0.42152018
0.00076030 -0.00018839 -0.00021141
-3.21344598 16.02338849 -2.54342362
0.00047644 -0.00066594 0.00001162
-8.51291146 -14.04000526 -20.68800475
-0.00025511 -0.00024847 0.00111579
-8.66223471 -15.88199513 -18.18989792
-0.00024839 0.00049957 0.00023049
14.62252670 4.29559233 22.52921294
0.00023052 0.00028979 -0.00023159
13.52145616 1.86561496 21.57079411
-0.00049591 0.00128654 -0.00011659
-4.45477062 5.38867529 7.39663810
-0.00043218 -0.00040859 0.00108475
-4.45503925 7.27950657 5.28153807
-0.00015930 0.00031765 -0.00059382
-10.79357540 19.68852386 -11.44413587
0.00000107 0.00142970 0.00054811
-8.81981645 17.29822305 -12.08520132
-0.00097181 0.00013977 0.00001294
4.01354186 -13.32982564 -0.99004842
-0.00041840 0.00106837 0.00030374
6.62505488 -11.70231854 -0.58895015
-0.00028686 -0.00062306 0.00021068
-6.70308574 9.48316704 -3.54389592
0.00018999 -0.00032689 -0.00023345
-9.63480240 9.85088789 -2.97438878
0.00070556 -0.00081058 -0.00003181
-13.28825661 -10.84171699 7.83124478
-0.00033364 0.00115057 0.00007446
-12.65072933 -9.71426576 4.98936466
-0.00057814 0.00068818 -0.00041913
5.11719647 8.17625072 10.88574868
0.00021481 0.00043313 0.00006328
2.48537236 8.81553249 9.66435511
0.00084367 0.00049114 -0.00068654
16.94625407 5.22492699 26.12520544
-0.00058407 0.00012767 -0.00031510
18.68169161 5.28602338 23.60642255
0.00013073 0.00097471 0.00010658
3.28673261 -10.83081000 7.40629485
0.00144360 0.00095563 -0.00081875
0.40980093 -10.46218066 7.81149023
-0.00063697 -0.00052236 0.00024167
14.09796664 -9.73850973 -14.58106754
-0.00036540 -0.00087660 -0.00022004
16.87473225 -9.19698805 -13.69680842
0.00061061 -0.00056256 0.00005957
14.97384485 -6.00432898 3.13857900
0.00083284 -0.00099479 0.00013538
12.93274219 -6.43644066 1.06292245
-0.00078721 0.00000980 0.00030609
5.56310924 1.85880210 -1.26740274
0.00099621 0.00092025 -0.00011243
4.63703173 -0.55475632 -2.47799407
-0.00054764 0.00060100 0.00009763
-12.03819914 7.60353592 8.25780071
-0.00016839 -0.00064626 -0.00065166
-10.29426550 9.92127457 7.62060455
-0.00018109 0.00050423 0.00116590
-2.54369916 13.64254611 0.89869420
-0.00021470 0.00028877 0.00055267
-0.57183604 12.67121504 2.53664089
0.00022116 0.00000190 0.00061032
7.63843729 -3.69175672 18.52561977
0.00091134 -0.00018519 -0.00021403
9.35528007 -4.80991796 20.68963854
-0.00108570 -0.00068626 0.00067063
-3.61521459 0.09106778 -6.15666660
-0.00059608 0.00013520 -0.00028247
-5.34800135 0.02029110 -8.74975741
0.00006988 -0.00042076 0.00078195
6.98731957 4.57809962 7.42640117
0.00008223 -0.00014444 -0.00008615
6.85542907 7.44555158 7.09747660
0.00051081 -0.00075127 0.00012141
5.27153519 -0.30424257 -7.37796744
0.00051564 0.00083143 -0.00031333
7.60793075 0.66020614 -5.80330145
-0.00065100 -0.00005104 0.00031519
-9.22874099 -10.22231001 0.85241325
-0.00096575 -0.00053643 0.00052553
-7.28975184 -12.28942138 -0.19605819
-0.00068125 0.00049935 -0.00061328
11.41249688 0.59889460 5.24591732
0.00021140 -0.00024249 -0.00051267
9.61601655 -1.68662252 5.66662118
0.00080812 -0.00044904 -0.00105981
-2.41648029 -4.87601604 6.05292892
-0.00032682 0.00125511 -0.00029674
-3.25594868 -7.53825532 7.31967893
-0.00027600 -0.00053667 -0.00000533
-13.30549190 20.00089535 1.29332068
0.00125807 0.00010424 0.00049558
-11.27805782 20.52646517 -0.79132376
-0.00012830 -0.00076065 0.00079221
6.51282150 -4.64677596 -12.15657650
-0.00052730 -0.00026562 -0.00029706
6.24661528 -6.98625261 -13.69315900
0.00024403 0.00013580 -0.00053004
-3.93425727 -12.20174758 8.32721113
-0.00056363 0.00063032 -0.00024378
-3.33644975 -11.02860424 10.91986303
0.00078119 0.00010494 -0.00004607
-1.58575821 1.87045174 14.54789033
-0.00026875 0.00092478 -0.00000868
-0.72777188 4.28485428 12.77294769
-0.00133835 -0.00087049 -0.00011311
9.41248367 -8.36583883 -22.27728754
0.00039051 0.00024072 -0.00012352
6.94651689 -8.26511103 -20.79636812
0.00013401 -0.00018582 0.00030997
-15.59422391 -17.74300514 -3.46697744
-0.00049866 0.00019955 0.00050579
-14.72570863 -19.10980364 -1.25323112
-0.00058838 -0.00050778 -0.00028230
2.83485883 2.45381762 13.42005396
-0.00103211 0.00031762 -0.00101175
4.80767438 1.25763066 11.58173987
-0.00045484 -0.00062575 0.00011714
1.72320606 1.81686523 22.30807339
0.00013257 -0.00083097 -0.00034473
0.25375171 4.10880417 23.30972443
0.00032420 0.00017583 0.00028240
-2.39714765 -2.41275665 1.86027690
-0.00006937 -0.00057152 -0.00003998
0.48389327 -2.81166881 1.05821278
-0.00062748 -0.00008981 0.00045123
14.47257432 -11.48604616 -6.76022788
0.00056835 0.00010626 0.00053151
14.91251960 -10.18453721 -9.58295143
0.00073472 0.00064869 0.00014376
-9.28469012 16.57800673 -6.08841506
0.00099551 -0.00015840 -0.00045968
-8.61922863 18.91451192 -7.67504881
-0.00015351 -0.00029035 -0.00017933
-23.92941148 5.12557850 4.90703499
0.00063707 0.00013573 0.00092719
-21.03342032 5.70368815 4.15406583
-0.00063434 -0.00032529 0.00000940
-0.14032207 -23.99938685 -13.50691843
-0.00118707 -0.00013810 -0.00048855
-1.33893251 -22.40504889 -15.60326020
0.00012068 0.00084197 0.00029634
6.19435747 5.01543655 13.71519968
0.00038277 0.00039815 0.00017128
7.39716578 7.34149324 14.95492857
-0.00066791 0.00043486 0.00115574
-0.07523347 -5.12802606 -13.99456489
0.00101761 0.00081920 0.00116423
2.51702962 -4.36601811 -12.85807592
-0.00082780 -0.00079059 -0.00030565
-17.15438864 -3.52055504 7.20156789
-0.00042781 -0.00037350 -0.00074121
-17.43410240 -4.08872451 4.24930481
-0.00051014 0.00000978 -0.00065214
12.11500383 3.19974582 -7.93310678
0.00002469 -0.00075297 -0.00019953
9.53156108 4.04593578 -9.21654365
0.00036648 0.00025331 0.00048247
-5.58630493 -6.65197133 -5.86667849
-0.00086204 -0.00013078 0.00015029
-2.63089622 -5.75013649 -6.35463139
0.00100853 -0.00012302 -0.00098132
18.75374094 9.18618673 14.15608993
0.00036878 -0.00036991 0.00013718
17.79996113 6.64441616 12.62719793
-0.00030595 0.00048501 0.00114627
-8.97472342 -2.45913788 -3.71333870
-0.00101834 0.00019154 -0.00023612
-7.13854751 -0.94911299 -1.90213673
0.00042416 -0.00014011 -0.00009526
-20.59434479 13.98485754 15.67940575
0.00127076 0.00024685 0.00037721
-18.68970380 15.95878303 15.64312607
-0.00025575 -0.00018536 0.00019029
5.41749709 16.98065803 -3.10490807
0.00055950 0.00050823 0.00005975
2.55268289 16.34126054 -3.44356237
0.00003215 -0.00017662 0.00021678
3.11125176 -7.12609577 -19.18421282
-0.00048264 0.00060632 0.00082317
3.58901485 -6.27488918 -22.28518311
-0.00054366 -0.00006843 -0.00111949
-16.54811923 9.56780212 19.51390792
-0.00028558 -0.00115071 0.00037353
-15.01835975 10.60199636 17.16727880
0.00045490 0.00012146 -0.00095278
-1.71890295 -12.02566818 -8.91383806
-0.00015751 0.00007492 -0.00031344
-3.66378001 -9.87356652 -7.78049689
0.00030105 -0.00039881 -0.00069442
10.44833035 -0.52692948 -10.19083407
-0.00017226 0.00042292 -0.00042461
10.19558721 -0.97437731 -13.07335372
-0.00041873 -0.00003577 0.00009886
3.18393047 2.03963838 6.68695097
0.00037526 -0.00024695 0.00060692
5.55824578 0.21983346 6.40753402
-0.00008140 0.00037646 -0.00048954
14.53582949 4.34438381 -5.12283568
0.00092916 -0.00022016 -0.00095269
16.30861116 5.47536572 -7.37684742
-0.00004954 -0.00111484 0.00051432
-19.17308499 9.99473140 -7.04842290
0.00023892 0.00234583 -0.00051074
-21.95691661 8.77569917 -7.21842705
0.00009929 -0.00052176 -0.00031441
0.66826084 18.64361018 -7.71733328
0.00019597 -0.00042655 0.00037354
-1.13999328 20.72981213 -8.05642190
-0.00009346 0.00056901 0.00035596
-6.04880168 -1.00748129 -19.58154507
-0.00019269 0.00063017 0.00022844
-4.96593367 1.41379399 -20.84629536
0.00018600 0.00019814 0.00074330