First atomset in PBE400 file s0019/md088.r
-14.64991800 -7.31139039 -3.84388175
0.00027414 0.00022532 -0.00016701
3.47466131 1.63298987 -0.47507159
-0.00022184 0.00001900 -0.00002183
2.82935629 4.52131672 -19.68251041
0.00026835 0.00000085 0.00002531
2.90235970 28.70272914 -11.22312773
0.00007863 -0.00017062 -0.00004808
-3.15428168 3.53611730 -5.48683078
0.00016957 -0.00018304 0.00005252
-23.31840656 11.79479911 5.66438289
-0.00002725 0.00014951 -0.00029815
-5.44380798 6.70058374 -9.21540460
0.00015913 -0.00004664 -0.00001584
7.24647977 -16.28330558 -19.55428284
0.00005014 -0.00000627 0.00000073
11.48841504 -3.85512545 22.27604711
0.00010630 0.00012268 -0.00031286
-2.01005389 7.05047587 3.99598901
-0.00025246 -0.00001325 0.00002582
3.20455765 -7.21800012 -1.28360478
-0.00028614 -0.00027651 -0.00004967
1.55857453 19.15642865 36.62087950
0.00029412 0.00009248 -0.00024963
-10.00869922 -7.37881987 -11.97716865
0.00006938 -0.00013897 -0.00016592
23.90790327 7.73109950 -1.78122000
0.00029439 -0.00009135 -0.00018045
15.14492343 12.68408752 5.03550145
-0.00034057 -0.00013908 -0.00044396
13.89407527 -9.83344232 15.94194120
-0.00001707 0.00040950 -0.00000584
-5.99290526 -0.22889477 -10.14543493
-0.00008766 -0.00012415 -0.00014281
4.07836934 2.35424037 8.57255106
-0.00001161 -0.00041743 -0.00002882
-5.14369949 15.33298652 17.86865406
0.00015943 -0.00008998 0.00023350
31.89039100 -0.55210112 -6.28792981
-0.00035856 -0.00025936 0.00019826
-13.32479259 0.27322598 4.19443604
0.00007441 0.00015056 0.00011432
3.75397706 -21.29035058 16.62924799
0.00008077 0.00018569 0.00021045
-0.94959646 16.55078059 -20.37737133
-0.00000522 -0.00010348 0.00014453
-9.14947597 -4.22704286 -5.94982435
-0.00002752 0.00007592 -0.00029147
-10.40878380 2.37711788 -1.84683654
-0.00019650 0.00019652 -0.00009793
17.29477776 -3.35007459 -2.02257819
-0.00011581 0.00005425 0.00004079
3.68143965 -10.99497256 -4.85019833
-0.00018749 0.00002630 -0.00048629
-5.21545984 -8.46378537 0.19595830
-0.00009493 -0.00011057 0.00007042
-5.27944313 4.33071569 7.05158776
-0.00012111 0.00029182 -0.00003772
-4.78265014 -6.74415045 7.67718654
0.00006252 -0.00000550 0.00004960
-26.54573244 0.08829020 5.93721483
-0.00039155 -0.00014819 0.00001320
22.11991412 -4.32151020 -2.12873458
-0.00019416 0.00000513 -0.00008626
3.27490167 -4.51327830 4.65488122
0.00031566 0.00008140 0.00020508
6.19914821 -2.89451939 0.65114736
-0.00022590 -0.00013667 -0.00028266
-10.45151784 19.71802825 3.61119681
0.00027835 0.00037527 0.00007141
-24.21983139 15.60839807 -7.64039133
0.00025961 0.00006741 0.00030325
-9.45752578 3.80554083 4.54309321
0.00001647 -0.00023655 -0.00003640
2.85313752 -11.36036030 24.89881260
0.00019585 0.00029069 -0.00022327
13.81741606 8.40671818 15.84095875
-0.00014769 -0.00009169 0.00008033
-17.45656774 -8.01091322 -16.62359333
-0.00001237 -0.00002759 -0.00003424
4.55331113 11.05401056 9.21721483
0.00000242 0.00011865 -0.00012937
10.17960732 8.37337880 19.70050657
0.00014997 -0.00019860 0.00020138
12.12551229 -16.47509386 1.19630430
-0.00005827 -0.00010768 0.00006755
-2.59239777 -12.91788028 -6.40333581
-0.00024184 -0.00010220 -0.00000324
4.80822447 6.23901962 -3.84485435
-0.00028838 -0.00002621 -0.00008426
-2.14435605 3.46987786 -11.32393909
0.00000438 -0.00001784 -0.00018944
6.90321978 -28.04790403 -8.48095090
0.00003063 -0.00010167 0.00025331
16.38409090 -2.32084314 7.53141014
-0.00007450 -0.00025212 0.00043934
-12.94224790 15.01304217 -19.24194918
0.00000051 -0.00055256 -0.00009605
1.94910443 -13.40990243 -9.43349137
0.00003296 0.00018421 -0.00036051
11.50333251 3.28425997 -12.23414795
0.00010541 -0.00003158 0.00013855
8.52237208 -0.08136751 8.77789207
0.00012447 0.00005731 -0.00003529
-3.01731490 -10.24297979 -12.53524629
-0.00014556 -0.00001458 0.00030499
8.78588578 -5.35486146 -13.13545375
-0.00033357 0.00016227 0.00016229
-10.81135774 10.91658172 -13.08488153
0.00006132 0.00030828 0.00023390
0.89172977 -2.10302680 8.67576247
0.00023599 0.00033652 -0.00024410
-0.18537749 -0.83336339 17.18519484
-0.00009626 -0.00003352 -0.00009092
-0.94734049 -24.05772292 -22.31397134
-0.00004325 -0.00002199 -0.00011729
8.67569642 8.16798430 -14.37317688
-0.00021998 0.00021919 0.00015977
8.17677635 12.09709527 0.09966808
-0.00026368 -0.00018519 0.00008151
-6.14947839 -13.79008117 8.49278704
0.00007811 -0.00047253 -0.00000548
-4.91997925 -21.49386329 -0.80200608
-0.00007726 0.00015104 0.00011368
-9.89122509 1.69211105 16.04283718
0.00003395 -0.00008467 -0.00005438
-6.05353124 -15.16310225 1.12807619
0.00033998 0.00035164 -0.00000551
-13.40628519 -5.93872808 -3.40078424
-0.00070441 -0.00073077 0.00096492
-15.02259853 -8.34167317 -2.29319960
0.00042412 0.00053289 0.00006554
1.69281667 1.05168038 -0.37594168
0.00068424 -0.00005190 0.00117754
3.60285904 2.32595759 1.17110718
-0.00073820 -0.00037553 -0.00083906
4.26301063 5.77702982 -19.68959599
0.00151891 -0.00025090 -0.00058468
3.09744040 3.70353063 -18.05142610
0.00022948 -0.00060975 0.00054002
1.06764130 28.50601406 -11.34972374
0.00031928 -0.00057357 -0.00064512
3.17199534 27.41163882 -9.86681323
0.00055368 0.00093218 0.00030285
-4.16029749 4.70989049 -6.70143661
0.00017041 0.00036267 0.00022915
-2.37141221 2.17007838 -6.64052454
-0.00102714 0.00052693 0.00031163
-22.17622136 11.61769973 4.12688847
0.00021126 0.00026570 -0.00005949
-22.33852275 11.48284794 7.27605180
-0.00035045 -0.00048095 -0.00031679
-7.20546420 6.86083463 -8.16448886
0.00054257 -0.00011852 0.00033898
-4.53370845 8.17996105 -8.69684728
-0.00001133 -0.00062987 -0.00011344
8.05095145 -16.72755259 -17.94651415
0.00036970 0.00050930 0.00031210
8.67972763 -15.94425230 -20.68537061
0.00048883 -0.00035734 0.00021824
12.78443146 -3.63869933 23.61510262
0.00021062 -0.00043135 0.00078853
9.88217147 -2.96649242 22.92295208
-0.00090470 0.00058080 -0.00007426
-0.39292658 6.06977441 3.88927969
-0.00047546 -0.00132935 0.00011019
-1.29152070 8.70143803 4.55563246
0.00027450 0.00004605 0.00028558
4.28275767 -5.68643923 -0.72556512
-0.00040014 0.00074888 0.00149479
1.53509284 -6.33911968 -1.49451093
0.00131917 -0.00031832 -0.00084396
3.30896264 19.08806223 37.30938092
0.00011729 0.00012683 0.00007936
1.65868382 20.08898901 35.12526627
0.00076666 -0.00021911 -0.00015416
-9.65759702 -8.45520111 -10.39793877
0.00024480 -0.00005218 0.00061575
-8.38046776 -7.00851541 -12.88372863
0.00013872 -0.00054950 -0.00053341
23.18722076 7.97474050 -3.57843564
0.00035974 -0.00090865 0.00098742
22.95489152 6.42725768 -0.90219460
0.00086785 0.00055109 -0.00053720
16.20326609 13.33301543 3.61385290
-0.00032230 0.00013826 -0.00014714
13.55373205 13.60903912 4.70265372
0.00005080 -0.00039990 -0.00002272
12.34122490 -9.21460691 16.71099991
-0.00110884 0.00062040 0.00047825
15.36184747 -9.03105467 16.90991692
0.00008802 0.00046335 -0.00062987
-4.16147134 -0.34486500 -9.97893951
0.00090206 -0.00100406 -0.00030130
-6.28136134 -0.95989842 -11.89895878
0.00132800 0.00068903 -0.00098657
3.45349584 3.59067776 9.84418140
-0.00042714 -0.00033230 0.00024526
5.84945212 1.85384594 8.91046798
0.00060435 0.00007780 -0.00074149
-3.38760227 15.34177937 17.11530677
0.00017727 0.00000743 0.00145151
-5.09430631 15.22179341 19.69905475
0.00064185 -0.00017537 -0.00004689
33.22193783 0.45288050 -7.08847912
-0.00025345 -0.00155408 0.00047408
30.42368493 0.53467167 -6.14405274
-0.00038049 -0.00048681 0.00046744
-12.37206857 -1.43286722 3.75118911
-0.00009521 0.00038917 -0.00095871
-14.85506667 0.39722872 3.31351150
0.00030362 -0.00025869 -0.00028034
3.67908404 -19.74115306 17.52465727
0.00001772 -0.00001399 -0.00045389
2.34341467 -22.23760703 17.34075050
0.00071835 0.00039292 0.00059002
-0.23257995 14.83006859 -19.72711027
-0.00070638 0.00060885 -0.00033189
-2.07701547 16.99677021 -18.92079597
0.00032521 0.00150986 0.00013294
-10.26646594 -2.70980883 -6.16504298
-0.00045066 -0.00064634 -0.00024440
-8.05410583 -3.91383534 -7.46452545
0.00034867 0.00064262 -0.00044097
-11.43248397 0.88453705 -2.21248954
0.00071847 0.00026143 -0.00017194
-9.58165760 2.56538145 -3.44134766
0.00024264 0.00062011 -0.00082587
17.58740705 -1.54970667 -1.39132205
-0.00062303 0.00116186 0.00041141
16.16049612 -3.09430646 -3.35387362
0.00008707 -0.00128236 -0.00041278
3.30703261 -9.47901602 -3.99365984
0.00066359 0.00006436 0.00054763
5.56358491 -11.16314272 -4.67727132
0.00028710 0.00008443 -0.00029886
-5.97215313 -6.85007812 -0.34758295
0.00071768 0.00002447 0.00062017
-3.77576267 -8.09170791 1.35861293
0.00094805 -0.00106871 -0.00044732
-6.90490397 4.08228920 6.10477145
-0.00116647 0.00028613 -0.00046851
-4.13324207 5.28609105 5.99109623
0.00078218 0.00084867 0.00020674
-5.96136972 -7.83755178 6.85040467
-0.00197036 -0.00004239 -0.00061064
-4.29578007 -7.76261958 9.23246200
0.00000317 -0.00009848 0.00061457
-25.37881051 -0.52682828 7.27586212
-0.00033906 0.00018922 0.00024384
-27.15126761 1.81626414 6.24089391
0.00164524 -0.00050816 -0.00036889
22.35714943 -3.30365663 -0.54651381
-0.00119641 0.00014442 -0.00048139
20.32650301 -4.48135674 -2.56709855
-0.00050394 -0.00077913 0.00050125
1.71726582 -5.36806109 4.06491695
-0.00050242 0.00002999 0.00128004
4.37194045 -5.91014671 5.36778429
0.00000000 0.00055161 0.00069086
5.35782430 -3.52853687 2.18504802
-0.00001243 -0.00020756 0.00003712
5.16302330 -1.32176852 0.31594528
0.00075178 0.00031110 -0.00048314
-11.34226515 18.13614804 3.95865703
-0.00030589 -0.00013017 -0.00010397
-9.50812533 20.43889828 5.15641202
0.00088405 0.00088575 0.00066696
-23.47224894 16.64270581 -9.10887517
-0.00068763 -0.00008437 0.00073179
-22.65850767 14.69006584 -7.03914003
-0.00000494 -0.00018935 -0.00024204
-10.36709138 4.78355417 3.14144992
0.00010027 0.00029928 -0.00022966
-10.79311916 2.63369008 4.88143955
-0.00101386 0.00055714 0.00034623
2.08092426 -12.45288257 23.56804596
-0.00041605 -0.00045962 0.00095051
2.34068170 -9.76254244 24.07897023
-0.00022064 -0.00108212 -0.00111518
14.38564897 10.34497463 15.99581308
0.00000290 -0.00000344 -0.00033090
12.58080553 8.32978238 14.42769234
0.00015622 -0.00076985 -0.00045356
-17.87811516 -9.65390449 -15.77063787
0.00078971 0.00122349 0.00000201
-16.86316028 -6.93877086 -15.24065255
0.00008374 -0.00035600 0.00026153
6.17985331 10.13617408 9.57436301
-0.00013846 0.00031013 -0.00006063
3.89043790 11.47988151 10.83966759
0.00086118 0.00093398 0.00119401
11.36720013 8.38932542 18.19305735
-0.00002887 -0.00104590 0.00050401
8.48763730 7.67138949 19.27357102
0.00062121 -0.00017488 0.00052101
13.81767023 -15.51468930 1.55561699
-0.00011800 0.00076877 0.00042604
12.34250020 -17.09458790 -0.43532328
-0.00004256 0.00021545 0.00035891
-3.41873512 -11.33331564 -6.71065273
-0.00045279 -0.00070019 0.00012338
-0.94596884 -12.81938458 -7.06634802
0.00008271 -0.00024276 -0.00042084
4.58399035 4.62059532 -2.95021620
-0.00063961 -0.00042768 0.00038910
3.30249781 7.05454784 -3.08702533
-0.00018395 0.00002930 0.00000318
-3.18028381 3.67082247 -12.87481913
0.00087646 -0.00084586 0.00005204
-3.23955606 4.39885319 -10.14138709
0.00030318 -0.00006014 -0.00063012
7.43836917 -28.83814075 -6.84396273
-0.00094466 -0.00046311 0.00055196
7.32424836 -26.26843665 -8.09656402
-0.00010734 -0.00080152 -0.00007289
18.01315625 -1.50540305 6.79558610
0.00001331 0.00108075 -0.00054907
16.96980454 -4.20505407 7.70476080
-0.00077972 0.00031531 0.00067067
-14.03782412 14.51372981 -17.85595088
-0.00035011 0.00090675 0.00014042
-13.89536436 14.41213840 -20.83341031
0.00096952 -0.00075781 0.00085904
2.10278926 -15.28661666 -9.55856364
-0.00003711 0.00000517 -0.00050257
2.76155005 -12.82992159 -7.86615201
-0.00099370 0.00021551 0.00067739
12.82029525 3.93954477 -13.34146653
0.00009941 -0.00008601 0.00044878
10.61929895 1.93708650 -13.26335108
0.00003368 0.00014494 -0.00039499
8.92672478 -1.97834894 9.21260326
-0.00065209 0.00000489 0.00026184
9.22109418 0.11210426 6.95077118
0.00009750 -0.00020278 -0.00033468
-3.90199471 -11.77297712 -13.06530195
0.00071991 -0.00005625 -0.00074116
-1.77144610 -10.18926764 -13.87902626
0.00026078 0.00076025 0.00014281
10.49993503 -6.08680637 -12.85823916
-0.00039074 -0.00051203 0.00027223
8.07850664 -5.21747076 -11.34259049
-0.00039505 -0.00065569 0.00010292
-8.93091645 10.45139981 -13.62695934
-0.00049049 -0.00010827 -0.00002220
-10.93614906 12.81894362 -12.95910753
0.00085610 -0.00044182 0.00024574
1.62817056 -2.76324102 6.99955191
0.00087306 0.00073885 -0.00006195
1.85982899 -0.56354421 8.99713147
0.00055305 0.00022871 -0.00009789
-0.22680179 -1.79978140 15.52282293
-0.00072805 0.00002948 0.00104728
-0.06054426 -2.18619777 18.49760360
0.00060664 0.00033264 -0.00120539
-1.19642699 -24.09110257 -20.49850187
0.00019385 -0.00073725 0.00105206
-2.36764646 -22.92676957 -22.78488532
0.00031734 0.00021549 0.00011236
10.32667367 9.21558343 -13.85862889
-0.00046243 0.00042341 0.00093911
8.79078580 6.54652518 -13.39145510
0.00001648 0.00097973 -0.00048220
8.90972805 10.99203392 -1.32114479
-0.00107575 -0.00004738 -0.00000269
6.27938206 11.80308942 0.38552749
-0.00058669 0.00042095 -0.00037388
-6.50891696 -12.93479320 6.91096990
0.00095674 -0.00015508 0.00031465
-6.02300973 -15.53830462 8.04120651
-0.00058431 0.00000613 0.00018517
-6.07935434 -20.17929225 -0.11377557
0.00003189 0.00021257 0.00028287
-4.57705308 -20.81680833 -2.56677576
-0.00003643 0.00031268 -0.00003664
-8.44985190 1.15885470 14.95113057
0.00016559 0.00071942 0.00037348
-10.77711926 2.53873078 14.62651541
-0.00076444 0.00055554 -0.00070721
-4.71932578 -15.81150841 2.11721389
0.00014101 0.00046652 -0.00002944
-5.48907980 -13.59577705 0.46831073
0.00049689 0.00130983 -0.00001401