First atomset in PBE400 file s0027/md097.r
-14.90176549 26.04417034 -2.28274298
0.00012705 0.00006883 0.00017268
4.83068320 -21.00422870 13.27350111
0.00000796 -0.00003343 -0.00011251
-14.17502394 -5.99240232 15.84841236
0.00028162 0.00017917 -0.00001700
-2.79653382 -3.87622647 -12.86793097
0.00005768 -0.00050092 -0.00004294
15.41282074 -3.23515850 3.44617435
-0.00018742 0.00040881 0.00028200
-14.94642280 8.98777915 -3.84495613
-0.00014366 -0.00029244 0.00005243
-23.38979233 -1.40367282 -5.86478261
-0.00007868 0.00025533 -0.00023140
7.05317581 -15.58910839 14.80598241
-0.00012876 0.00009053 -0.00009936
-5.51116829 9.41835468 -17.65342563
-0.00000567 0.00009949 0.00028677
2.75814799 -8.87161664 -4.51339133
0.00022474 0.00018464 -0.00026182
-15.17005718 20.71218544 22.03993693
-0.00011321 -0.00005971 -0.00028694
-13.83242020 -8.83307656 -21.80032129
-0.00004783 -0.00006288 -0.00018606
16.77116555 11.43115398 20.45072033
0.00013700 0.00010876 0.00041507
3.98289078 2.93106826 4.91529290
-0.00002473 0.00011909 -0.00020372
-3.09037673 9.65991745 -7.97761895
-0.00002581 0.00000364 0.00019395
7.19402661 -17.07286032 0.46707151
-0.00018805 -0.00019692 -0.00007893
2.38302509 22.30659039 7.97070077
0.00019186 -0.00011935 0.00002897
-6.70225813 -25.65715088 14.14767033
0.00003169 -0.00012055 -0.00040964
10.04489618 -4.79327738 4.95630879
0.00001275 -0.00027119 -0.00016342
25.45589176 12.48504285 24.04486860
-0.00014065 0.00008921 0.00008255
-5.39021959 -19.02387744 6.40492490
-0.00024820 -0.00013908 0.00018284
15.88616703 -13.02969763 -11.18887093
-0.00004898 0.00039021 -0.00003052
1.94232295 -12.33892551 -8.23588681
0.00013120 0.00004024 0.00000403
3.27138821 8.02915305 -3.10105056
0.00023206 -0.00039571 0.00029192
-4.80106884 7.47581218 -0.03793802
0.00007244 -0.00029906 0.00025262
-13.86770081 13.22267319 8.49596474
-0.00041079 -0.00024989 0.00007205
22.17061619 -7.47625268 1.13993398
-0.00000381 0.00000180 -0.00045284
-7.92219276 -2.61840034 -14.96726122
-0.00027195 0.00018261 0.00001924
0.14191296 5.70873218 -7.02559026
0.00000328 -0.00013204 0.00052156
-0.58139262 2.55731072 -14.43460785
0.00008357 0.00013578 0.00015729
-10.77510527 -13.96922090 7.52513497
0.00022993 0.00002309 -0.00016054
13.85101902 3.62671603 0.30550008
0.00016829 -0.00025050 0.00006576
3.05059500 -7.57238077 12.92456215
-0.00038158 -0.00007033 -0.00019028
-5.58114849 24.58295884 2.62917891
0.00047579 0.00008591 -0.00027751
7.30665146 -7.33656910 -3.20410689
0.00004247 0.00014762 -0.00010202
-9.65988053 -4.72492345 17.32066207
-0.00003514 0.00014582 -0.00021370
11.40378492 -4.44751580 9.96336450
-0.00007275 0.00024817 -0.00003910
6.05722200 -11.07128987 -19.50078183
0.00025181 -0.00006925 -0.00000750
-8.22239200 -19.63588089 -12.31576903
0.00008710 -0.00028501 0.00000310
-0.74570392 4.01370336 25.08773910
-0.00016443 -0.00007443 0.00014244
-1.78886495 17.37139118 19.45555374
-0.00023307 -0.00024458 -0.00013953
-5.95431058 -7.83323338 2.93204090
0.00029959 0.00021418 0.00013098
8.22701244 -1.85503694 -9.98974406
-0.00046853 -0.00003696 -0.00013204
-3.73638505 26.36433328 -4.29112042
0.00025460 0.00021613 0.00015396
-33.70899867 7.46397503 -3.62741852
0.00011291 0.00000370 -0.00002220
2.19914359 -22.51753362 -24.61048042
-0.00014575 0.00011278 0.00013518
10.81222610 5.93412001 26.96074281
0.00024304 0.00003206 0.00023506
-3.46414004 2.37101291 -9.54740269
-0.00014225 -0.00026226 0.00005378
-16.16128545 -10.38540426 13.50603858
-0.00018298 -0.00009629 -0.00004185
15.35067506 4.13187295 -7.15461244
-0.00018129 0.00006977 -0.00040741
2.21502639 -2.34036857 -10.75165449
-0.00012444 -0.00009454 0.00012160
29.58528294 6.99009321 6.64614770
0.00009608 0.00043647 -0.00018229
1.48824294 7.71431926 -13.13350845
0.00006450 0.00050094 -0.00019698
-20.25611210 14.37277971 7.66971178
-0.00014487 -0.00003972 0.00020320
1.67635111 18.48450248 4.84260967
0.00018266 -0.00022439 -0.00043968
-0.84862828 -12.38972234 -15.19822379
0.00014035 0.00004134 0.00003204
-13.51428628 3.24085304 16.77968031
0.00023816 0.00002849 0.00007696
-10.75371148 -10.78547540 -7.04391355
0.00002420 -0.00015838 -0.00013723
9.04786371 5.05639202 -12.91409391
-0.00002087 -0.00046020 -0.00012261
6.11823583 -2.63010348 3.31558903
0.00022078 -0.00016501 0.00004532
14.27021394 12.77435912 0.92966475
-0.00005317 -0.00003723 0.00020459
-29.26662243 15.10821294 -6.72940758
-0.00001609 -0.00016483 0.00004813
-9.90844566 21.75077050 -1.90287949
0.00002452 -0.00017918 -0.00011424
-4.79887694 -9.15543238 -14.70636472
0.00001067 -0.00001294 0.00007036
-15.19557082 24.22065175 -2.17225364
-0.00017952 -0.00030591 -0.00038844
-14.35816953 26.49629424 -4.09143043
0.00007505 0.00009250 -0.00012744
4.02238367 -22.62233519 13.34324585
-0.00013388 -0.00011236 0.00062432
3.66915178 -20.12140558 14.35813150
-0.00061851 0.00070178 0.00037211
-14.54652058 -4.21211804 15.23710540
0.00099548 0.00088988 0.00026330
-14.85319963 -7.11827024 14.43606513
0.00033578 0.00032071 -0.00025596
-3.03871374 -5.70644654 -13.00989415
0.00000194 -0.00075822 0.00058341
-1.35860870 -3.66037401 -11.58924354
0.00026703 -0.00012476 0.00012350
16.46400478 -1.75697133 3.13537553
0.00015023 0.00031812 -0.00013411
16.28230989 -4.86409537 3.05372529
0.00003220 0.00039287 0.00013937
-14.58315507 10.72501310 -3.75368255
0.00039724 -0.00120737 0.00051769
-13.23621540 8.09099910 -3.95581280
-0.00024903 -0.00012430 0.00025204
-24.03136676 -2.95763572 -4.95500748
0.00058721 0.00008520 0.00003208
-22.72437376 -1.70644216 -7.60619682
-0.00021177 0.00082371 -0.00046933
8.05282655 -15.52488947 13.26262588
0.00076440 -0.00137615 -0.00006958
7.68369519 -14.41636061 15.99329957
-0.00128731 -0.00019809 -0.00020693
-5.47561642 7.46507293 -17.50035865
0.00096061 -0.00044718 -0.00007904
-5.71433097 9.79971535 -19.41485805
-0.00085905 0.00014318 -0.00005250
2.56048106 -9.58483027 -2.84443315
-0.00076091 0.00020816 0.00038578
4.43073849 -8.16599908 -4.25360143
0.00018863 0.00080005 0.00058255
-16.07266926 20.68544127 23.75474511
-0.00053316 -0.00109894 -0.00049067
-13.50800527 21.18761257 22.57658975
-0.00002024 -0.00061945 0.00097926
-13.43618115 -7.37177974 -20.53218611
-0.00054243 -0.00034164 0.00063827
-13.75069528 -7.91528548 -23.44002010
-0.00083647 0.00084093 -0.00037636
16.44069180 12.68972332 19.09839269
0.00018776 0.00088561 0.00048083
15.23359714 10.23141603 20.24134239
-0.00117613 0.00087709 0.00003418
3.50404031 1.73124352 6.27480543
0.00009854 0.00021595 0.00165604
2.27776432 3.16574138 4.32673266
-0.00053395 0.00089822 -0.00000476
-3.70868964 9.95001685 -6.30203448
-0.00023782 -0.00029963 -0.00023708
-1.22359015 10.32203331 -8.24176199
0.00069236 0.00028500 -0.00002922
7.69291235 -18.78189992 -0.48563834
-0.00037286 -0.00059021 0.00072367
7.57371568 -15.46900732 -0.39689654
-0.00040298 -0.00040772 -0.00074093
0.75467471 23.18238920 7.77065532
-0.00056282 0.00076479 0.00028183
2.02538207 20.69514528 7.15782485
0.00039410 -0.00069274 -0.00027309
-7.27001439 -24.09470927 13.43821690
0.00074442 0.00021608 -0.00041805
-5.39742937 -26.26374078 12.99283947
-0.00000795 -0.00096614 -0.00006633
10.51626860 -5.05624275 6.75715452
0.00015182 0.00065594 -0.00014945
11.65040899 -4.10265606 4.37404950
-0.00038696 0.00044590 -0.00148873
23.93284398 13.59534429 24.22715191
0.00025301 0.00017702 -0.00002272
25.06275942 10.90251095 23.21520302
0.00001481 -0.00103939 0.00035471
-3.62466854 -19.49010366 6.88784660
-0.00004759 -0.00042016 0.00068879
-5.55357385 -20.28551353 4.85317073
0.00062896 -0.00019180 0.00068613
17.15955661 -13.40250109 -9.98717460
-0.00024695 0.00028483 -0.00017149
15.07334410 -14.60379057 -11.53373900
0.00029806 -0.00023377 -0.00012086
3.34111180 -13.43165832 -8.54738024
0.00100826 0.00019702 0.00052854
2.48879833 -11.31291173 -6.60468024
0.00039739 0.00046115 0.00058310
5.06023444 8.02787978 -3.64834733
-0.00016449 -0.00118151 -0.00085139
3.51210458 6.60311990 -1.91173506
0.00116151 -0.00033378 0.00067494
-6.41342721 6.86419577 0.48876003
0.00035626 0.00057676 -0.00062741
-5.06221837 9.19345148 -0.65717925
-0.00044349 -0.00005847 -0.00159207
-12.42464220 12.07573758 8.20561127
0.00005747 0.00003672 -0.00033056
-15.17371027 13.24005066 7.13665699
-0.00011445 -0.00021960 0.00005916
22.83963136 -6.06003784 2.17486477
0.00016121 -0.00009319 -0.00037767
21.79969305 -6.87701032 -0.60874212
-0.00015056 0.00065389 -0.00051898
-7.49829817 -3.40790709 -16.67783196
-0.00037149 0.00060478 0.00142934
-6.71933565 -1.15467757 -15.00073892
0.00070217 0.00003369 0.00123018
-1.39329092 6.89662061 -7.19090570
0.00024486 0.00002359 -0.00000902
1.09405607 6.62635683 -5.75169617
-0.00044191 0.00050208 -0.00045056
0.26084840 4.12253635 -14.24179955
-0.00017901 0.00072518 0.00095851
-1.90040450 2.47785053 -13.11507783
-0.00034117 0.00003904 -0.00024510
-8.87205801 -13.79991748 7.30473592
0.00062310 -0.00008451 0.00141064
-11.38484839 -14.67329298 5.83230803
-0.00080030 0.00022496 -0.00019600
12.66095574 4.12670789 1.64061441
-0.00001614 -0.00016615 0.00104290
12.76626145 2.57026436 -0.72467039
-0.00081859 0.00014288 -0.00051091
2.63555119 -9.34572314 13.70627981
0.00114439 -0.00053888 0.00075365
2.70445617 -7.66354985 11.12836873
-0.00063309 0.00037297 -0.00032413
-6.88939802 25.51601224 1.45507437
0.00031287 -0.00029058 0.00035331
-3.95096883 24.87852076 1.60251199
-0.00102383 -0.00060263 0.00001875
8.14967037 -7.07669953 -5.00071954
0.00044064 -0.00054164 -0.00022148
7.79427177 -5.54899539 -2.60834624
-0.00040332 -0.00087424 0.00042025
-9.18626566 -3.77757065 15.72130203
-0.00163672 0.00009322 0.00038551
-11.20452373 -5.29244123 16.51761175
-0.00058072 -0.00068808 -0.00055156
13.28914509 -4.15674849 10.08831424
0.00028278 0.00026917 -0.00046406
10.80236250 -6.17812691 10.16415143
0.00004662 0.00064855 -0.00082885
7.35624322 -10.23529780 -20.60864571
0.00037089 0.00057422 -0.00051966
4.50640240 -11.22046214 -20.77326153
-0.00108102 -0.00000668 0.00024169
-7.25151467 -19.95404247 -13.92800178
0.00015834 -0.00042256 0.00016020
-9.89216796 -19.40222082 -12.85125227
0.00032421 0.00065211 -0.00009497
-2.20785184 4.90748898 24.20388815
-0.00050364 -0.00022286 -0.00080989
0.01298497 2.89107186 23.84470903
-0.00025073 0.00009684 0.00034676
-0.49439338 16.12705142 18.91915901
0.00002471 0.00048205 -0.00086280
-3.46940233 16.50916929 18.75543029
0.00114687 0.00032392 0.00035972
-4.42847459 -7.59638311 1.99587577
-0.00024900 -0.00004050 -0.00115816
-7.27259473 -8.80740635 1.91824085
0.00098980 -0.00022556 -0.00047744
8.94482529 -1.80992927 -11.72286759
0.00003067 -0.00022119 -0.00042898
7.46929968 -0.25433690 -9.58772646
0.00012521 0.00054886 0.00070756
-3.23925028 24.70876190 -5.02821360
0.00044889 0.00021328 0.00071364
-2.40303719 27.49921628 -4.90829387
-0.00022985 -0.00079209 0.00102247
-32.95511657 6.61397324 -5.09793198
-0.00000068 0.00001969 0.00066718
-33.48144369 6.43686715 -2.02226056
-0.00039039 0.00161159 0.00022010
1.60369904 -22.92337708 -26.32750383
0.00039575 -0.00043870 -0.00110573
3.87911017 -21.91228669 -24.90301439
-0.00015940 0.00000405 0.00057406
9.90380798 5.06161942 28.38307576
0.00055845 -0.00010331 0.00023419
9.16653371 6.21396220 25.97084277
-0.00021400 0.00054940 0.00035876
-2.18754889 2.99348694 -8.27300553
0.00052605 0.00041318 -0.00009023
-3.40264397 0.59115986 -9.27391944
-0.00029415 0.00020557 0.00033015
-17.62296679 -9.21953358 13.16407741
0.00011368 -0.00022342 -0.00012307
-15.19977309 -10.49147076 11.87927739
0.00048150 -0.00061168 0.00013446
17.02749850 3.61497285 -6.50054873
-0.00010747 -0.00036925 -0.00031146
15.70026966 3.84719712 -9.03248429
-0.00084817 0.00033570 -0.00032899
2.80952234 -2.17618269 -12.60330903
0.00004742 -0.00048884 -0.00027835
3.02602261 -3.98718464 -10.33699265
-0.00014352 0.00193795 0.00013369
28.67675356 5.53501183 5.84514821
0.00016812 -0.00020528 -0.00097583
29.60405988 8.47532295 5.56503231
-0.00063832 0.00091880 0.00128065
0.80211162 9.27526486 -13.63677806
0.00005722 -0.00030648 0.00018414
3.26081364 7.91940267 -13.33050325
-0.00034328 0.00074780 0.00018456
-21.83354526 13.32910002 7.58534776
0.00072109 0.00079701 -0.00045811
-19.18191392 13.55372274 6.30296828
0.00077097 0.00052706 -0.00095382
2.38475819 17.27544356 6.02458970
-0.00015556 0.00034529 -0.00002700
3.14652819 18.83799646 3.67106176
0.00001797 0.00004944 0.00044165
-1.92301365 -11.05424878 -14.57412022
0.00022388 0.00041901 -0.00000910
-2.10171702 -13.33373349 -16.14538120
0.00023396 -0.00043096 0.00098394
-14.35840601 4.72704011 15.98518123
-0.00021341 -0.00079676 0.00038631
-11.63696424 3.55367740 16.95276589
-0.00054252 -0.00088210 0.00040971
-10.12463127 -11.59926831 -8.60978363
0.00015980 -0.00005586 -0.00139825
-12.15002322 -9.81695106 -7.69376989
-0.00023893 0.00008607 0.00064703
7.55872549 4.07534572 -12.61455048
-0.00074109 0.00088786 0.00000308
8.16870111 6.18310527 -14.27013583
-0.00038685 -0.00015903 -0.00020929
6.13362344 -0.89280895 3.64277811
-0.00014317 0.00046212 -0.00041967
7.73328022 -3.35806483 4.04869106
0.00112567 0.00015304 -0.00015914
14.98241699 12.49763439 -0.70939470
0.00010582 -0.00100541 -0.00081480
12.56721335 13.60923723 0.81316703
0.00009451 0.00086193 0.00019385
-29.44673658 14.70599467 -8.49667880
-0.00002523 -0.00032104 0.00069363
-30.89946878 16.05981797 -6.50671790
0.00036351 0.00041089 0.00095002
-9.64163488 20.76751220 -3.50590546
0.00000432 0.00057579 0.00018651
-9.17311940 20.92120752 -0.46408731
-0.00014506 0.00000480 -0.00070746
-4.97651240 -9.15215012 -16.60942338
-0.00110770 0.00053302 0.00029497
-5.74702079 -10.56225718 -14.08598750
-0.00006531 0.00189440 -0.00001843