First atomset in PBE400 file s0023/md092.r
-8.88404549 15.06013583 16.30484286
-0.00040620 0.00001277 0.00033630
11.88963094 2.42723162 -2.40893605
0.00014307 -0.00012305 -0.00011171
4.93889275 -3.71436393 12.31759533
0.00016360 -0.00021251 0.00033787
9.76899962 -14.09651650 -24.37859167
-0.00011415 0.00046670 0.00024060
5.10517851 -2.36506857 -19.03103133
-0.00045380 0.00007499 0.00016018
-6.68203295 -20.28693464 18.97475521
0.00047135 0.00004453 -0.00013789
8.48533327 17.92315846 -14.72686540
-0.00020112 -0.00001638 0.00027127
25.31826351 12.62463562 -9.74308090
0.00035070 0.00007740 0.00001300
13.05392873 -12.26357212 -12.04689367
-0.00003775 0.00018672 0.00018265
-0.79219173 2.09890295 -0.96414551
-0.00028054 0.00003085 -0.00026013
-23.57206065 -5.91953328 -3.21739317
0.00008843 -0.00017356 0.00016905
11.48686628 -2.18067227 -34.94942218
-0.00020100 -0.00027287 0.00027218
-3.62808017 -28.25559849 -12.83140881
0.00003840 0.00007084 -0.00050408
3.67084346 9.71738017 7.68148914
-0.00034005 -0.00007429 -0.00007776
-2.59476693 -6.33059290 1.27923254
0.00027054 -0.00009432 -0.00009906
-16.40752757 4.89701002 18.86960446
0.00025238 -0.00005198 -0.00001387
1.97570446 -17.74480168 1.61615226
0.00023635 0.00030480 0.00008947
-18.31036949 5.41145060 -17.87065124
-0.00006425 0.00029223 0.00024445
-9.20338041 -11.86313032 1.78993373
-0.00008376 0.00012013 0.00013647
7.97925450 17.51123525 2.31662851
0.00000448 0.00007049 0.00014043
-8.45968360 4.09192226 9.82469512
0.00053964 0.00002729 0.00025279
-16.51723282 -6.24552025 -6.63812018
-0.00011219 -0.00040493 -0.00014912
4.05756354 9.53092502 -26.18144901
0.00019424 0.00009123 -0.00001811
-7.82155591 7.09571501 14.01369267
-0.00046624 -0.00006029 -0.00001547
10.21073038 -8.38566233 -10.85305291
-0.00007393 -0.00027987 0.00025188
15.14192524 21.23609620 -2.23283770
-0.00001947 -0.00025581 0.00016419
-0.48712879 1.79509076 6.97210804
0.00001333 -0.00024738 -0.00023697
8.71790390 -3.75257289 -2.32639022
0.00017631 -0.00012865 0.00053094
-4.62832558 7.95923585 -5.21807745
0.00012430 0.00031085 -0.00018509
24.19366246 3.68965191 -8.64708769
-0.00033049 0.00008443 0.00001663
6.26550313 -22.63935582 -1.20407591
-0.00004397 0.00003427 -0.00005182
-2.37223472 8.80542733 -20.44838473
0.00010155 -0.00028181 -0.00019002
-3.14717681 -2.55950014 4.34138248
-0.00017342 -0.00022397 -0.00043663
19.88804559 0.90064377 15.02755227
0.00006829 0.00004340 -0.00014519
-7.72148445 -18.51955304 3.59151936
0.00022052 0.00001524 -0.00038484
6.47484430 -12.41897371 -9.82960033
0.00021359 -0.00000541 0.00013934
22.98824133 -9.82999776 -19.42841839
-0.00001344 -0.00021080 -0.00022648
-6.27048073 8.41329427 -0.13158076
-0.00024175 -0.00027471 -0.00014733
7.08487705 -11.49730629 2.66612173
-0.00023513 0.00037960 -0.00025168
3.93527061 -8.92853520 -3.14254219
-0.00002141 -0.00004659 -0.00010020
-3.71458944 -9.51586404 7.71551387
0.00035460 0.00021844 0.00014297
-0.04855317 -17.18291117 42.59382603
-0.00024015 0.00046160 -0.00013302
-13.79764918 -10.56360627 -4.70164511
-0.00019585 -0.00001094 0.00018398
-14.84776915 -18.43658588 1.52076597
0.00041288 -0.00010579 -0.00011749
-28.77118049 0.14160160 0.87450964
0.00042850 0.00009481 0.00025917
-19.95967265 -8.88069436 6.89694606
0.00022079 -0.00022250 -0.00020605
-13.90749919 7.29122188 9.95310281
-0.00031018 0.00030532 0.00030056
-3.11410809 17.47095585 15.91760521
0.00012067 0.00013961 0.00022043
-9.49161017 -1.72989381 7.48659758
-0.00040878 -0.00027443 0.00001510
-4.27056981 0.06881844 -13.70640233
0.00026664 0.00017492 0.00011966
8.91225205 4.02413281 13.77905178
0.00050104 0.00002639 0.00010856
1.18960902 -6.63896783 11.05567015
-0.00012962 -0.00007221 0.00017981
4.65243837 0.89306684 -15.35090427
0.00005826 0.00012541 0.00005666
4.53030944 24.71284435 13.58249240
0.00022035 0.00016574 0.00035532
-20.94081823 -2.49045877 -0.75581909
-0.00004946 0.00022820 -0.00032879
2.88318381 7.75356727 -11.07286923
0.00008515 0.00024143 -0.00020668
-8.50570332 -10.21080913 -17.06263042
0.00034896 0.00026992 -0.00033652
-7.38695985 20.22147725 15.99887832
-0.00026578 -0.00014990 -0.00022748
-11.75184039 23.48934562 3.17935858
0.00006889 -0.00022503 -0.00012102
12.25183531 17.86139553 -17.94959975
-0.00011985 0.00012710 0.00008635
-2.97776710 -13.38933974 10.61308911
-0.00007180 0.00015164 0.00001969
-7.27989031 -6.99498590 21.74893212
0.00005452 0.00022428 0.00014215
-26.42684892 -11.09653077 -7.73380581
-0.00013307 -0.00027310 0.00043217
19.35860084 5.76656409 7.28714478
-0.00034963 -0.00005273 0.00001257
-8.56013722 17.04255343 16.11786957
0.00043367 0.00021086 0.00004507
-9.73334112 14.74526437 14.66719820
0.00050170 -0.00094743 -0.00046888
11.50347450 3.06635470 -0.79427039
-0.00121909 0.00070899 0.00018408
13.54425379 3.15985851 -2.94304658
0.00037422 0.00011239 -0.00080577
5.98994684 -4.32886517 13.79787453
0.00053281 -0.00018739 -0.00098393
6.11209519 -4.36311945 10.87461982
-0.00058300 -0.00045751 0.00020593
9.90512727 -13.13865580 -25.92543218
0.00082791 -0.00038619 -0.00037209
11.14104829 -13.24248294 -23.30033881
-0.00010638 0.00041911 -0.00096109
3.45060111 -1.74116564 -19.78191207
0.00033112 0.00078502 -0.00059370
5.45970397 -1.43438674 -17.39104772
-0.00014867 0.00115429 -0.00096571
-5.79793094 -21.21085203 17.56897306
-0.00024165 0.00075840 -0.00106329
-6.20075061 -18.46003366 18.60282925
-0.00070363 -0.00058362 -0.00074944
10.12540323 18.13710512 -15.75091644
-0.00045957 -0.00014773 0.00154724
7.40320396 16.85613202 -15.77560825
0.00056695 -0.00111830 -0.00063963
24.82299766 13.83677036 -11.18869564
0.00084058 -0.00010513 0.00053034
25.03847280 10.76190150 -10.39231192
-0.00022872 0.00049001 0.00050401
13.70072712 -11.98968939 -13.62729135
-0.00038312 0.00012860 0.00078177
12.03013358 -10.66895157 -11.57620815
-0.00057813 -0.00022584 -0.00036729
-1.03496455 2.95827033 -2.52891079
-0.00066914 0.00022945 -0.00004270
0.21909893 3.30461667 0.01153225
-0.00073981 -0.00048129 -0.00038128
-24.44825555 -6.00175491 -1.53287873
-0.00008018 -0.00048603 0.00081324
-22.42734325 -4.55697570 -2.69644814
0.00060262 0.00023974 -0.00046596
10.06447221 -2.95719530 -36.06192580
-0.00011030 0.00021111 -0.00002828
12.31891485 -3.52562786 -33.96088561
-0.00052604 -0.00091685 0.00112498
-3.64231252 -28.18954562 -10.86697858
0.00067828 0.00008477 0.00009209
-3.99139885 -26.38596477 -13.14116237
-0.00047838 -0.00128944 -0.00010406
3.51004818 11.54743642 7.57847746
-0.00030305 -0.00041727 -0.00015455
3.12074398 9.11855226 9.44859270
-0.00002210 -0.00115370 0.00028321
-1.76180877 -7.71493127 2.26385494
0.00013809 -0.00054047 0.00062904
-4.21764241 -7.11482439 0.60699868
-0.00000196 -0.00077528 0.00040688
-14.69052276 5.32092551 19.49839084
0.00120815 0.00023151 0.00007619
-16.09477076 4.36560117 17.12974567
0.00015131 -0.00129975 0.00009114
2.97117498 -16.52175655 0.56289106
-0.00101585 -0.00076675 -0.00008239
0.44156942 -16.60323392 2.11332324
-0.00100977 -0.00036010 -0.00005139
-19.49033453 4.80874334 -19.12989601
0.00020936 -0.00077537 -0.00050958
-18.90592883 7.12604823 -17.41913265
0.00059868 0.00038252 -0.00060810
-9.01405967 -10.21463428 0.81660455
0.00007453 0.00003115 0.00034156
-8.90900414 -11.46125856 3.57348743
0.00033152 0.00020672 -0.00009330
7.20340515 15.83054201 2.75929664
0.00034402 -0.00045400 -0.00033768
6.76338021 18.67506960 3.09542773
0.00014943 0.00084150 0.00046175
-8.12699166 5.02918409 11.41904459
-0.00155581 0.00000245 -0.00056170
-10.31469544 4.55219658 9.63837219
0.00095529 0.00044133 -0.00077449
-15.73215896 -5.35576924 -5.19011801
-0.00069866 -0.00036819 0.00001171
-18.17619479 -6.94204781 -5.89433303
-0.00035112 -0.00028848 0.00026682
4.17193386 11.34850503 -26.52847834
0.00014653 -0.00012812 -0.00072188
5.41142960 8.58721717 -27.08845970
-0.00094518 0.00039071 0.00049854
-8.50316269 8.80340642 13.36039816
0.00019445 0.00020836 0.00028757
-7.05447637 7.69392204 15.57739741
-0.00020935 -0.00165970 -0.00100625
8.90624742 -9.54183070 -10.15813863
-0.00003246 -0.00074081 0.00097600
9.62767188 -7.35542913 -12.26598077
-0.00017942 -0.00064236 -0.00004284
16.45174361 22.18274494 -1.10100118
0.00007403 0.00000520 0.00035634
13.66056464 22.43343204 -2.34883551
-0.00012857 -0.00049115 0.00099600
1.32887909 1.37131582 7.29066844
-0.00036869 -0.00059461 0.00026132
-0.93944932 0.34543987 5.95657999
-0.00047803 0.00058203 0.00044252
8.88781930 -4.48205876 -0.66111410
-0.00091674 -0.00044426 -0.00044689
8.02446608 -2.07816960 -1.77308179
0.00066680 0.00051090 -0.00044384
-5.24945845 8.19306957 -3.48873073
-0.00050536 0.00032196 -0.00027145
-2.68149045 7.48194561 -4.85649537
-0.00039943 0.00027257 0.00052329
25.62038289 2.35320021 -8.80469040
-0.00013440 -0.00001186 -0.00041820
22.56581628 2.61461410 -8.61109888
0.00012778 0.00059302 0.00004716
6.96159975 -21.31008710 -2.26472874
0.00074964 -0.00056926 0.00092059
6.15817362 -21.98072124 0.51622910
-0.00048673 0.00027935 0.00000148
-3.69109478 8.90378878 -21.71928652
0.00018999 0.00035179 -0.00050942
-3.19891187 8.14281102 -18.92194365
0.00135115 -0.00016260 0.00002654
-3.69960511 -2.81633049 6.04427633
-0.00027372 -0.00000941 -0.00014912
-3.02379610 -4.26315790 3.50970451
-0.00085490 -0.00070512 0.00017172
19.36257370 0.29274551 13.25716963
0.00033720 -0.00030322 -0.00024288
19.73692987 -0.73486327 15.91635655
-0.00070568 -0.00010941 0.00034669
-7.52883481 -20.25420042 2.77754225
-0.00042178 -0.00046014 0.00030485
-6.30323099 -18.42358671 4.80911202
0.00066142 0.00091108 -0.00012289
5.04078229 -11.11689520 -9.70907661
0.00004101 0.00049447 -0.00014235
7.38635209 -11.92332438 -8.29739578
0.00064863 -0.00078005 -0.00001367
21.75690535 -9.49858383 -17.91735313
-0.00144899 0.00105020 -0.00039874
22.32221591 -11.59101533 -20.08863777
-0.00054358 0.00019526 0.00012192
-7.50166778 9.64738169 0.67597582
0.00032871 0.00038296 0.00024301
-6.84341034 6.63851097 0.74534781
-0.00084646 -0.00006570 0.00037088
6.33295766 -12.66585101 3.83032796
0.00026814 0.00007818 -0.00037075
7.47481452 -12.61270343 1.19761009
-0.00042404 -0.00097586 -0.00097423
2.28869584 -8.28897183 -3.83133594
-0.00079373 -0.00047810 -0.00025126
4.24614470 -7.74403615 -1.68793893
-0.00011843 0.00040631 0.00048624
-3.42538428 -11.06480702 8.82153082
-0.00060965 -0.00053199 -0.00026496
-3.95917087 -7.89880822 8.68680131
-0.00029512 -0.00010866 -0.00024581
0.33074913 -18.17974152 40.92214800
0.00096724 -0.00015794 0.00014754
1.19176024 -15.83251827 42.75750560
0.00063987 0.00021671 0.00104448
-12.28675796 -9.92615227 -5.25751750
0.00053574 0.00055552 0.00061895
-14.83095655 -9.18256868 -4.48808985
-0.00024466 -0.00000129 -0.00081589
-15.01054313 -16.97364604 0.45135919
-0.00014115 0.00037747 0.00011202
-15.85879355 -18.09156178 3.10094567
-0.00094222 0.00103840 -0.00022698
-28.22159003 -0.83528481 2.33342969
-0.00062266 0.00053854 0.00069900
-27.11618693 0.77447519 0.04678772
0.00169306 0.00033238 0.00009620
-20.95436970 -9.35935981 5.20974854
-0.00065246 -0.00042615 -0.00008064
-21.16957439 -7.69401354 7.83055346
-0.00094213 0.00072289 -0.00033906
-15.44527360 7.60480706 9.02062696
-0.00038208 0.00003043 -0.00018118
-13.77609696 8.94387209 10.76388528
0.00091907 -0.00081807 -0.00098722
-3.27462414 15.64546980 15.95915999
-0.00071446 0.00085451 -0.00008907
-2.00055220 17.49082081 17.48816344
0.00024343 0.00025619 -0.00006275
-10.26354480 -1.36736238 9.15633916
-0.00003786 -0.00018006 -0.00118750
-9.91656644 -0.36074321 6.23723535
-0.00113311 -0.00005535 -0.00148737
-6.04203331 0.22687738 -14.45216619
-0.00014438 0.00000985 -0.00067588
-3.13720748 1.01776593 -14.85560821
0.00046517 -0.00008071 0.00014545
8.84136962 5.04352136 12.13658750
0.00137013 -0.00070914 -0.00098109
10.66338013 3.39102531 13.64869054
0.00074104 0.00065438 -0.00023937
2.11796330 -5.15762603 11.83001386
-0.00021631 -0.00007403 0.00132433
-0.55194945 -6.12820858 10.76976948
-0.00095268 0.00062710 -0.00059455
5.08182920 2.52056290 -16.15911338
0.00079026 0.00030808 0.00063735
4.77979246 1.18119387 -13.47467999
-0.00048013 0.00092174 -0.00099471
6.05020288 25.85961696 13.72815077
0.00051124 -0.00148921 -0.00052387
4.89366867 22.73197212 13.53500194
0.00041881 0.00036421 0.00003796
-21.60369580 -0.87490977 -1.44422839
0.00031161 0.00123935 -0.00051260
-19.27719500 -2.06913463 -1.40450222
0.00003795 -0.00090226 -0.00068026
1.87489987 6.34328669 -10.42095788
0.00033745 0.00045216 0.00095677
4.18028867 8.43669175 -9.90255288
-0.00133159 -0.00110965 0.00064093
-9.40763433 -8.61161417 -17.39878227
-0.00023315 -0.00027422 -0.00056183
-6.85250462 -9.62039566 -16.69982904
0.00057517 -0.00082046 -0.00044326
-7.97558510 21.08597080 17.57400445
0.00063592 -0.00025012 -0.00006446
-5.76965810 19.29860552 16.73590961
-0.00013174 0.00022832 -0.00104574
-12.70481915 25.01944862 3.22161580
-0.00000992 0.00124463 0.00006063
-11.15876517 23.35506746 1.55497050
-0.00004777 -0.00068088 -0.00003713
13.09013190 19.61518226 -17.67415449
0.00055715 -0.00034139 0.00040642
11.34471460 18.08999621 -19.45348384
0.00004479 -0.00035667 0.00024902
-3.00030305 -12.39872768 12.20216311
0.00087051 -0.00052821 0.00034696
-4.27660384 -14.74008355 10.87624241
0.00031552 0.00010887 0.00142570
-7.82026441 -5.21035819 21.40360012
-0.00031193 -0.00030512 -0.00006447
-7.57359110 -7.97554015 20.16457855
-0.00025863 0.00058170 0.00023656
-27.04609393 -12.52711519 -6.93130411
0.00017094 0.00006381 -0.00000933
-24.54974086 -11.13951317 -7.44915660
-0.00020164 -0.00020030 -0.00073759
20.78732979 4.57336741 7.42135745
0.00001607 0.00006177 -0.00058033
17.83196317 5.13551650 8.33773069
0.00070563 0.00087878 -0.00080757