First atomset in PBE400 file s0009/md098.r
11.38568421 23.59457556 24.42010097
-0.00009963 0.00008062 -0.00001162
2.27547947 -10.10597643 -28.67973781
0.00034727 -0.00033662 0.00011452
-6.91066191 -14.25602651 8.85948672
-0.00013327 0.00024363 0.00009876
-14.37015800 3.52760383 -7.14255822
0.00001756 -0.00005937 -0.00001989
-3.20473450 -10.48254310 2.00296916
-0.00006935 0.00004635 -0.00018716
17.07441373 0.99873323 -18.01525251
-0.00024026 0.00026616 -0.00040734
-17.35198054 -21.67012309 9.04990110
-0.00000990 -0.00019541 0.00029184
5.87038796 8.86368566 -5.85489170
0.00006026 -0.00019293 -0.00011425
-0.04558272 -2.91571453 19.80551365
0.00005462 0.00012855 0.00003311
5.06420542 14.31861098 -14.81078657
0.00015596 0.00008041 0.00011310
-21.64449893 17.39607325 -7.36275649
0.00024441 0.00001135 -0.00001813
-26.30318872 6.03800365 -6.58977279
-0.00015285 -0.00020020 0.00009981
-7.47500146 19.00954708 -6.39996929
0.00028419 -0.00005561 0.00024389
10.24244821 -5.37439008 -5.22699819
-0.00013107 -0.00006384 -0.00019367
2.32279480 5.13513938 -4.57585260
0.00024635 -0.00014303 0.00012147
0.92083266 7.32979180 30.17571627
-0.00002969 -0.00000135 -0.00004949
10.64361854 2.91020421 11.71066161
0.00064375 0.00035517 0.00005519
-20.38490221 -0.28513832 -10.93915963
-0.00004256 -0.00009050 0.00013270
-10.70050918 -26.13998901 5.90386325
-0.00027673 0.00000569 -0.00002722
16.31132965 -24.46786775 -1.69011950
0.00003518 0.00023681 -0.00020302
-13.87978674 -13.29493627 3.24433794
0.00023043 0.00021348 0.00024565
12.77458788 11.25571396 6.84033009
0.00028932 -0.00010371 0.00033409
5.39769326 19.79771356 6.77125381
-0.00015361 0.00016218 -0.00007196
2.05267774 -10.27570791 0.54330106
0.00025095 0.00020071 -0.00024716
19.54152178 -4.43119324 -0.50935070
0.00027466 0.00009115 -0.00011235
-0.99446902 19.90892608 11.59760402
0.00000224 0.00007771 0.00041973
2.11753522 7.83376732 0.27936950
-0.00006537 0.00014072 -0.00037648
-12.43183523 -17.21675242 -3.21030022
-0.00008776 0.00008663 -0.00030163
-3.29996321 21.58412476 -7.13088582
0.00006721 0.00026967 0.00003123
7.19530990 30.86867130 -10.58076295
-0.00003974 -0.00016358 0.00034822
9.14946385 -11.48161350 10.58925235
-0.00013453 0.00006106 0.00012818
18.63468722 15.02292031 19.36962286
-0.00020380 0.00023671 0.00014878
-0.68505803 -19.96189788 13.12796767
0.00004904 -0.00004509 0.00011643
-8.69179498 -18.33289635 -18.62141666
0.00013628 -0.00020669 0.00019652
-0.35806102 14.62187916 -12.99258075
0.00012883 -0.00013085 0.00026346
-5.79062186 -19.27438523 -2.35783941
-0.00010648 -0.00022561 0.00029425
15.02492399 -10.06303621 -0.03884493
-0.00062665 0.00025143 -0.00009331
-2.72019963 -6.15213497 4.75561610
0.00002261 -0.00017943 0.00019806
1.49805637 -3.31438877 3.70664210
0.00024050 0.00031561 -0.00013156
-1.97433000 5.20808744 24.59662769
-0.00009512 -0.00014049 -0.00017768
-19.99222393 0.77249998 -2.48371661
0.00033327 -0.00002048 -0.00024811
9.62595398 5.04072608 2.37111452
-0.00021100 -0.00021631 0.00026613
14.88359024 6.38649883 -10.74752057
0.00000250 -0.00003273 -0.00001858
-7.38723754 9.22979172 -2.61077792
-0.00040053 0.00007614 0.00017759
10.47937462 -2.24379620 10.31882252
-0.00018205 0.00000127 0.00041218
4.83756707 -5.66676580 0.48363664
0.00000488 -0.00016908 0.00008516
-1.01211814 -12.16934451 -8.24555246
-0.00009990 -0.00018769 -0.00015835
9.08199921 -8.51942999 -22.57182327
-0.00018133 -0.00015401 -0.00015899
-3.38007546 -14.87582623 -18.42183746
0.00020781 -0.00000132 0.00002542
-6.49467101 17.20604869 -14.36760380
-0.00017528 -0.00008555 -0.00003571
-8.71013640 10.83819682 15.50548333
-0.00014745 -0.00040183 -0.00018526
-28.57497834 12.86442824 -11.54548476
-0.00003488 0.00005370 0.00031317
4.58870961 10.88570459 -19.29631958
0.00006812 0.00011197 -0.00033836
8.39383399 -0.46160739 -3.41588684
0.00023597 0.00002186 -0.00010792
4.71568995 -19.07271531 4.29564419
0.00018391 -0.00019277 -0.00015014
10.90030714 14.76520060 -9.03545077
-0.00002253 -0.00022571 -0.00021392
1.59505212 8.25188589 -11.62611681
0.00016035 -0.00002658 0.00027919
-16.85640429 -4.12878274 14.02423196
0.00013874 0.00005354 -0.00006367
-5.28953124 -1.27741819 9.63204804
-0.00010197 -0.00005065 -0.00003912
9.34618756 -10.87937839 19.76650349
-0.00020801 0.00034885 -0.00003705
24.73012663 1.08680790 1.85969007
-0.00011126 -0.00007883 -0.00022807
17.80338418 2.06332132 -9.97744062
0.00022627 -0.00008188 0.00000165
-10.50332674 -7.70022772 4.32073292
0.00027648 0.00012164 0.00003920
13.77300921 -4.91886754 12.70476029
0.00032324 -0.00005546 0.00026130
10.94994367 25.38938257 24.87465153
-0.00055529 -0.00132480 0.00032113
10.36761732 23.43692181 22.91184284
-0.00026716 0.00019628 0.00012137
2.26790817 -8.37060031 -29.64173404
0.00038291 -0.00073810 0.00027081
2.93647167 -9.60668746 -27.07257637
0.00021412 0.00119293 0.00002797
-7.46005313 -15.47106663 10.26437847
0.00040337 -0.00001874 0.00042255
-5.88157790 -12.99126235 9.72455940
0.00000395 -0.00076686 -0.00049642
-13.52316576 4.77736657 -6.05773848
0.00095999 -0.00054916 -0.00028578
-14.87488334 1.99897829 -6.07664323
-0.00044495 -0.00132782 0.00055250
-4.90983891 -10.22894662 1.35718343
0.00014021 -0.00027041 -0.00003498
-3.23653829 -11.66326837 3.36017104
-0.00027968 -0.00051648 0.00004488
17.36103506 0.64642071 -19.72739281
0.00028053 0.00092998 -0.00063416
16.20858827 2.66942965 -17.97210204
0.00013425 0.00083899 -0.00035129
-16.11969410 -21.24859954 10.36174835
-0.00077538 0.00138356 -0.00061558
-18.78494225 -22.17850197 10.18283712
0.00052257 0.00107928 0.00038291
7.17374720 9.10989219 -4.56413019
0.00012975 0.00054170 0.00079150
5.05947825 10.61013829 -5.69595110
0.00143124 0.00024474 0.00024909
0.90934499 -1.48868344 20.55614270
-0.00069590 0.00082337 -0.00044305
-1.19140160 -3.55889641 21.21278530
-0.00042753 0.00081058 0.00039762
3.47894298 14.11361115 -13.95959660
0.00029741 -0.00007987 -0.00024274
4.85909168 13.32735779 -16.30110287
-0.00011667 -0.00063514 -0.00067771
-22.47294944 18.52634649 -6.21236035
-0.00127857 0.00076277 -0.00015947
-19.99498220 18.11323459 -7.97660822
-0.00002866 0.00092145 0.00039937
-26.15247969 4.28996056 -7.51721142
-0.00041871 -0.00068132 0.00077424
-27.27332345 5.51206736 -5.09132004
-0.00012833 0.00047372 0.00006454
-8.44529967 19.04522509 -8.33277039
0.00007865 -0.00123013 0.00013863
-8.43917450 20.28643593 -5.36593738
-0.00034220 0.00018565 -0.00051842
11.23625383 -6.38345612 -6.43699533
-0.00171216 -0.00045411 -0.00031362
9.59369445 -6.78095804 -4.10710464
-0.00029247 -0.00094786 -0.00040008
3.36436041 6.57001817 -5.27984335
-0.00014375 0.00052902 -0.00099219
0.62965144 5.63513476 -5.39784413
0.00028055 0.00005448 -0.00003644
2.31603075 6.33303355 29.32492704
0.00076800 -0.00061293 -0.00043481
1.38593894 7.94932336 31.90721886
-0.00183141 -0.00076000 0.00017700
12.36953921 3.72910208 11.32590257
0.00028226 -0.00005614 -0.00082424
10.67017457 2.88666069 13.69733686
0.00049604 0.00092484 -0.00030221
-21.79488084 -1.36197327 -11.49526412
0.00027167 0.00076568 -0.00004731
-19.13613900 -1.24489293 -10.07249887
-0.00003400 -0.00002091 0.00089813
-11.97038312 -25.24844320 4.85124165
0.00063871 0.00003794 -0.00028435
-9.13689429 -25.13197195 5.79518750
0.00014469 -0.00032717 -0.00002974
14.69746494 -24.27587689 -0.96671147
-0.00047080 -0.00027039 -0.00039328
16.97484938 -26.03388009 -0.95640102
0.00058610 0.00070109 -0.00069787
-15.66023753 -13.14678617 3.63852088
-0.00012245 -0.00074581 -0.00026098
-12.65473677 -13.37861648 4.69047659
-0.00055070 0.00000393 -0.00018289
11.71140336 11.61638884 8.31423324
-0.00022594 0.00036903 -0.00068880
14.20953810 10.37172852 7.51343372
-0.00052937 0.00034990 -0.00026719
5.10448185 18.17262456 7.88452547
0.00009587 0.00001479 0.00053324
6.28579842 20.66833442 8.24383750
-0.00017078 0.00010923 0.00080439
2.60910732 -8.49537477 0.48424290
0.00026788 0.00050075 -0.00072154
0.17407162 -10.18305695 0.31473372
-0.00074496 0.00042599 0.00065255
19.89115970 -5.13984136 1.19931807
0.00040878 -0.00021349 0.00018902
19.18026062 -5.89829429 -1.63011131
-0.00097278 0.00011403 -0.00006330
-1.73441457 20.57983627 13.21132801
-0.00046672 -0.00049784 -0.00021498
-2.38153544 20.72471076 10.54972312
-0.00017064 -0.00008316 -0.00030877
2.21488386 7.15640277 -1.39571399
0.00049228 0.00005603 0.00033346
1.85863794 9.59973912 -0.00394600
-0.00189697 -0.00004453 0.00035311
-10.80773210 -16.15010570 -3.04824165
-0.00035228 0.00007674 -0.00045847
-12.30107663 -18.34737383 -1.81110564
-0.00040365 0.00078309 -0.00020369
-4.94290571 20.69350762 -7.08294077
-0.00037616 -0.00065326 0.00135487
-2.07489718 21.41022348 -5.60247688
0.00032909 0.00023156 -0.00029345
8.16473290 29.26885129 -10.43393025
0.00040094 -0.00091697 -0.00010636
6.58703010 31.29674755 -8.80766563
-0.00045002 0.00022855 -0.00047128
7.46030270 -10.91973368 10.10974495
0.00126669 -0.00022654 -0.00000732
8.62740833 -13.24718996 11.43790176
0.00009753 -0.00046885 -0.00091926
19.89945923 14.20285451 18.18777154
-0.00030120 0.00021506 0.00044499
17.41333997 16.39889924 18.40065146
-0.00050029 0.00066095 0.00015980
0.36745242 -21.30731520 13.85540515
0.00021362 0.00027976 -0.00023848
0.31236565 -18.34677629 12.63305098
0.00021508 0.00059358 0.00104465
-8.15328044 -16.55494335 -18.18396193
-0.00019716 0.00076928 -0.00029857
-10.26753798 -18.17123088 -19.52436698
-0.00072219 -0.00074194 -0.00042962
-0.44971759 16.40971362 -13.07967373
-0.00066396 0.00014564 -0.00030084
-0.30827249 14.22183421 -11.21668076
-0.00002144 0.00065210 -0.00102217
-6.08756379 -20.96941821 -2.01271074
-0.00016566 -0.00037087 0.00120082
-4.26414097 -18.79475192 -1.09824188
-0.00099351 -0.00107043 0.00047321
14.44970180 -8.45822686 0.82772496
-0.00009963 -0.00033117 -0.00086025
15.87084986 -9.46812293 -1.60979434
-0.00119725 0.00015774 -0.00021670
-3.13549325 -7.83240764 4.05576895
0.00049609 0.00035869 0.00034084
-4.11962545 -5.75455940 5.97281157
0.00028547 0.00115979 -0.00114591
2.57407833 -3.35696948 5.13198301
-0.00099040 0.00006246 -0.00071369
-0.01767782 -4.31526275 4.26819446
-0.00040738 0.00022237 -0.00007438
-3.07640851 5.94314976 25.90840430
0.00078385 -0.00079768 0.00079434
-0.46271814 6.53117771 24.41757733
0.00029485 -0.00134918 -0.00066506
-20.34448720 0.95961095 -0.65415007
-0.00038525 -0.00006406 -0.00014068
-20.55431260 2.51965254 -3.18958887
-0.00034057 0.00044767 -0.00079706
7.95201949 4.69733291 3.00215291
-0.00040407 -0.00058353 0.00007722
9.59886213 6.88181277 2.23132328
0.00018424 0.00026171 0.00024223
15.74081233 4.95150551 -9.99102965
0.00043762 0.00053670 0.00040639
14.47604393 7.47375371 -9.31444336
0.00004640 0.00061391 -0.00042230
-7.96500970 9.93443898 -1.00094341
-0.00034521 0.00058353 -0.00000555
-6.74141367 7.48422706 -2.10740685
0.00013274 -0.00014371 -0.00013806
10.50554427 -0.52623101 10.88239793
0.00000607 -0.00040764 0.00037406
11.38904323 -2.38797821 8.76992629
0.00019967 -0.00082707 0.00095060
6.50295751 -6.63560147 0.50009210
0.00066877 -0.00051173 -0.00011139
4.62867530 -4.81919256 2.16278631
-0.00058213 -0.00013724 0.00005922
-2.40697696 -13.39523803 -7.71657341
-0.00122213 0.00018818 0.00035890
0.30539212 -11.67510837 -6.78765714
0.00091131 0.00017625 -0.00086624
10.74014613 -7.80609680 -21.73091543
-0.00020554 -0.00114544 -0.00083929
9.30115258 -10.34393518 -21.86234533
0.00000765 -0.00005219 0.00069665
-4.68074278 -14.92346335 -17.11089141
0.00051654 -0.00080300 -0.00007625
-1.70963422 -14.97180429 -17.59833890
-0.00003758 0.00057802 -0.00069804
-5.53351946 18.65710007 -13.57745348
-0.00008910 -0.00061248 -0.00013021
-8.00675940 17.18272173 -13.14277349
0.00031151 0.00047026 -0.00065639
-7.34408948 11.68241924 14.57989390
-0.00068141 0.00116434 0.00028662
-8.23045575 10.41180614 17.25869327
-0.00090895 0.00043539 -0.00045946
-28.75561289 14.41571261 -12.58446233
0.00023457 -0.00000440 0.00040762
-27.08985907 13.10762727 -10.42916061
0.00077227 -0.00039713 0.00024347
3.63971037 9.27792374 -19.27904295
0.00116988 -0.00119699 0.00061275
3.74537873 12.06311260 -20.62684851
-0.00124422 -0.00105195 -0.00012745
9.00289139 -1.87725754 -4.33875495
-0.00024226 -0.00133846 -0.00058804
6.49066167 -0.59163795 -2.75543442
0.00011732 0.00060199 -0.00042031
5.00309569 -20.04082709 5.87411723
-0.00041169 0.00054057 -0.00041620
3.38857617 -20.08494601 3.19652818
-0.00095303 0.00041567 -0.00043193
12.12646480 13.47367459 -8.23722497
-0.00027160 -0.00022216 0.00045079
9.94468839 13.71414662 -10.27797240
0.00019860 0.00016546 0.00031843
3.31052540 7.86617949 -11.11150716
-0.00118404 -0.00021170 -0.00063851
1.11586576 9.85210920 -10.56084964
0.00113686 -0.00140534 0.00014663
-15.68858295 -4.61959108 15.45995750
0.00009176 0.00015470 0.00009973
-15.81189631 -3.82684008 12.62877426
-0.00036380 0.00016598 0.00028626
-5.19174733 -0.26445568 7.95967086
-0.00044092 0.00089464 -0.00013818
-5.57302139 0.24944866 10.96474671
0.00018040 0.00055851 -0.00059630
9.42598954 -10.43275345 21.61086464
-0.00026629 0.00016555 0.00020945
11.04212158 -11.56458161 19.66337833
0.00038924 0.00051427 -0.00054686
24.34638706 -0.54838272 2.59612242
0.00031525 -0.00045138 -0.00088288
23.35146059 2.27136455 1.40785806
0.00051994 0.00045311 0.00019242
19.31378046 2.79435789 -10.59628353
0.00014475 -0.00010666 -0.00090894
18.38898231 0.58940882 -8.81864564
0.00032626 0.00074632 0.00028802
-10.44507300 -6.02763329 5.22785827
-0.00102367 0.00069979 0.00027618
-10.43843114 -9.10116061 5.57990566
0.00006360 -0.00123119 -0.00029562
12.48536413 -6.17659127 13.46635882
0.00000146 0.00013392 0.00080012
13.00848917 -3.50818771 11.73215815
0.00148841 0.00070633 -0.00005261