First atomset in PBE400 file s0005/md081.r
24.50961964 -14.16824904 5.02062753
0.00045789 0.00017170 0.00005653
6.04718948 -9.08254157 4.16074429
0.00004324 0.00045802 -0.00008644
-1.99282042 -17.19248839 -4.12362631
0.00010424 0.00033059 -0.00002222
6.64928851 2.04915099 -1.23578238
0.00022926 -0.00004863 -0.00005198
2.82790325 3.88299268 2.89701549
0.00006950 -0.00014957 -0.00002795
14.43382483 2.78229598 1.38222499
-0.00032358 -0.00027983 -0.00016805
1.45320705 -1.98620603 -6.02378326
-0.00013876 0.00013901 0.00011416
-13.42915568 5.45223557 0.59154982
-0.00001281 0.00008408 0.00014446
9.78684171 -4.85813334 -18.36181798
-0.00043745 -0.00010818 -0.00024579
-10.90514972 5.82245292 -7.10315990
-0.00012893 0.00013736 -0.00025718
-14.09013707 -2.06770343 -1.52941278
0.00007703 -0.00004187 0.00014612
6.85602364 -13.41919342 -10.05107734
-0.00016045 0.00032598 0.00015675
-6.68979252 5.69271530 9.37126033
-0.00005900 -0.00009893 -0.00027628
-10.39399909 -1.67972602 9.13092753
0.00030845 -0.00028493 0.00000230
-14.26972360 1.20687356 -16.13644182
-0.00041664 -0.00018411 -0.00034599
-9.97766760 10.59592450 4.62138118
-0.00022021 -0.00009721 -0.00000026
-3.85959665 1.80614116 13.18951349
0.00006835 -0.00017121 -0.00027055
20.01845414 10.61135188 6.02438221
0.00018383 -0.00016060 0.00028124
1.72916047 7.81574511 22.37940027
0.00000332 0.00020113 0.00011598
-10.25291683 -25.65915737 1.70585659
0.00028674 -0.00004958 0.00030031
-1.81896528 -9.81321807 -5.21101711
0.00014904 -0.00003407 -0.00002003
12.04852451 -1.22023560 -5.87639091
-0.00029247 0.00005781 0.00007124
-14.71732430 -13.24551206 1.65319922
-0.00031327 0.00008150 -0.00031804
5.81706726 18.11558054 15.92100436
0.00020857 0.00004153 -0.00037190
-1.00818852 17.47866707 5.18561388
-0.00001340 -0.00008120 -0.00019964
1.11482919 8.15059178 -9.24573710
-0.00015697 0.00037929 0.00008940
19.90436503 -4.54574934 -3.80169496
-0.00004856 -0.00024064 0.00018404
4.87501716 4.74215247 12.44673821
0.00017261 -0.00040573 0.00002246
-5.49984829 9.91489125 -5.84678972
-0.00030778 0.00024764 -0.00010372
-0.74229383 1.55029939 5.49226522
0.00037836 -0.00024491 -0.00029641
-1.29673479 20.11815813 12.79486850
-0.00011489 0.00039028 -0.00043385
-6.22111813 -4.83556394 -15.32463209
0.00018359 -0.00019997 0.00009234
18.98131625 -9.46734285 2.06100707
-0.00016538 -0.00020240 0.00007506
-11.25475587 -18.82284477 -12.35293891
-0.00021495 0.00000863 -0.00002022
-1.12442528 -1.75251475 1.11385542
-0.00025115 0.00017524 -0.00000581
5.51412453 21.23011178 5.76252293
-0.00025087 0.00008938 0.00043586
2.30510966 18.88699872 9.23622310
0.00038532 -0.00035777 0.00016217
-12.73875698 13.58894405 -10.97590418
-0.00007665 0.00011654 0.00023485
-7.07016146 17.65694595 -0.37505133
0.00002998 -0.00002337 0.00062126
0.70637023 3.09298579 -7.35135985
0.00005483 0.00010491 0.00000918
2.91917908 13.46600942 -7.63510344
-0.00005848 -0.00014349 0.00008510
9.83436796 8.83989116 8.40602462
-0.00036029 0.00033319 0.00010266
-29.06682591 -0.41022967 -5.73882413
0.00020698 0.00016119 -0.00009043
-14.92342746 4.89809504 18.25702373
0.00021397 -0.00011928 0.00000400
-15.53643763 -9.70163527 -2.24536117
0.00017904 0.00018053 -0.00016294
-13.94783567 -4.28441833 -11.26810516
0.00009902 -0.00009297 0.00001927
21.62204490 -10.71155636 -13.09270209
0.00019345 -0.00018380 0.00037426
4.01673013 -1.61244151 1.21274382
0.00001542 -0.00000301 0.00018839
-17.82460561 9.34567917 -5.02156651
0.00021128 -0.00017240 -0.00020080
6.59084415 -17.28804744 4.61012701
-0.00020134 0.00026725 -0.00019844
-10.41410200 11.27049659 -6.64665664
0.00007853 -0.00012470 -0.00021529
13.14081566 15.78225298 19.61344922
-0.00011840 0.00007290 -0.00003652
5.75299490 -5.43228826 -2.68909771
-0.00017997 0.00004334 0.00027612
8.42207745 1.45479705 -10.17689372
0.00031673 0.00038009 0.00036149
-0.00302764 12.21504625 -0.21534745
-0.00017969 0.00044886 -0.00000169
3.37510705 13.81980388 9.37194209
0.00014092 -0.00028911 0.00003875
-4.49255548 -6.76338585 12.71096469
-0.00003166 0.00013481 0.00025107
-5.66984062 4.48653590 4.65933531
0.00022102 0.00011445 -0.00008022
12.39451464 -7.84449215 7.81747011
0.00006122 0.00014584 -0.00021050
2.85720500 0.78631840 -13.58048592
0.00011798 -0.00023534 -0.00058350
19.69442153 -14.97773147 13.03001844
-0.00010382 0.00023968 0.00004077
-4.44708207 -20.80570781 -1.77834984
-0.00018204 -0.00043037 0.00029922
14.66923916 -5.84731571 15.42140017
0.00007242 -0.00003600 0.00019715
2.36907567 -7.39588202 -22.48985951
-0.00029955 0.00013453 -0.00001645
25.17743277 -12.88691642 6.37043902
0.00003659 0.00049761 0.00019728
24.86447231 -13.13671441 3.50681508
0.00018203 0.00043035 -0.00138379
7.50430883 -7.89291991 4.67073957
-0.00055226 -0.00009690 -0.00047664
5.02271687 -9.27680517 5.72369352
-0.00040287 -0.00079480 -0.00013898
-3.22411125 -15.83001903 -4.86932870
-0.00081563 0.00026442 0.00057334
-0.37145465 -16.47173600 -3.45098190
0.00001485 0.00051845 0.00066548
5.33021241 1.03506669 -0.27378129
-0.00102885 -0.00085339 0.00050907
7.42632950 3.24176999 -0.07308790
-0.00065376 -0.00030475 -0.00029558
4.06988878 4.69684215 4.08243406
-0.00018984 0.00062136 -0.00072969
1.39698878 3.00865790 3.81768446
-0.00001927 0.00042756 -0.00068769
15.50711567 2.96835311 -0.13188589
0.00056634 0.00026014 -0.00091640
15.71914073 3.33258455 2.69580931
-0.00015886 -0.00058352 0.00034278
3.00314130 -2.92200633 -6.35708034
0.00011757 0.00062063 -0.00114625
1.74240557 -0.23928076 -6.58192807
-0.00021917 -0.00066351 -0.00005810
-13.50134100 7.32454379 0.97668882
0.00000966 0.00002611 -0.00023204
-11.63283721 4.82473442 1.07567233
-0.00102077 -0.00079503 0.00091073
11.04008849 -4.26332956 -19.69434222
-0.00021512 -0.00001819 0.00040499
10.83467929 -5.96889355 -17.05840617
0.00016624 0.00068389 0.00001480
-12.50893564 5.36775664 -5.97465749
-0.00072705 -0.00075597 -0.00026305
-9.44121165 5.24374283 -6.29817617
-0.00024042 -0.00022940 -0.00055046
-14.67514871 -0.30960535 -0.93765596
-0.00023498 -0.00030516 0.00001577
-12.92826334 -1.87292153 -2.93492909
-0.00017535 0.00040158 0.00015427
7.39982185 -14.99298691 -10.85209051
-0.00015748 -0.00035014 0.00030390
6.99833784 -13.84076451 -8.26908617
-0.00061036 -0.00069684 -0.00099100
-8.24580194 5.34963533 10.20276375
-0.00023771 -0.00008984 0.00097300
-5.72585564 6.66105268 10.61102897
-0.00013316 0.00018196 -0.00031100
-11.34296161 -0.85218469 7.72451206
0.00069631 -0.00016517 -0.00094855
-8.80642215 -2.55446759 8.75701295
-0.00012239 -0.00073774 -0.00036569
-14.76443616 2.65112244 -17.17557567
0.00028638 0.00012674 0.00054765
-15.68024860 -0.01031121 -16.50238003
-0.00060190 -0.00033914 0.00059982
-10.64469812 10.44960614 2.91702538
-0.00109942 -0.00062873 -0.00038878
-8.42729354 9.50153167 4.74523008
-0.00059458 0.00058105 -0.00067491
-4.66162150 2.43671751 11.57875650
-0.00005006 -0.00012437 0.00054849
-2.31080724 2.78037853 13.54248903
-0.00031905 -0.00044161 0.00008380
20.31017109 11.35170352 7.65534537
0.00062023 -0.00024232 0.00111107
21.76186182 10.19026719 5.41766503
0.00009929 -0.00033372 0.00108566
1.67659543 6.32498844 23.61289009
0.00076007 0.00024737 0.00019699
0.86464068 9.18751963 23.10689308
-0.00039695 -0.00102605 0.00034486
-9.67396178 -23.86011128 1.70052524
0.00017668 -0.00020491 0.00019835
-11.54325933 -25.78979159 0.28967301
0.00000074 -0.00046909 0.00038793
-2.07714644 -8.06760014 -4.75635282
-0.00058229 -0.00062087 -0.00038042
-1.20021066 -10.46549999 -3.52541415
-0.00031465 -0.00016930 0.00031358
13.81326992 -0.89511107 -5.58281396
0.00051327 0.00098852 -0.00035045
12.02080836 -2.87282331 -6.97986554
0.00096975 0.00083822 -0.00041481
-15.96387564 -13.19064920 3.11027338
-0.00001930 0.00050839 -0.00039250
-15.15485754 -11.71482157 0.71525377
-0.00061385 -0.00089671 -0.00019601
7.29151284 18.72946354 14.89200034
0.00010153 0.00006088 0.00047331
5.09864936 16.63814726 15.18607416
-0.00089304 0.00129373 0.00080211
-1.17647271 16.08389933 4.00109258
0.00068634 -0.00042571 0.00001655
-2.77665239 17.73977917 5.83022769
0.00002884 -0.00055704 -0.00059327
1.51055242 10.03297521 -9.31216603
-0.00065091 0.00056657 0.00024938
2.73032257 7.29199973 -9.68685341
0.00041815 -0.00063984 -0.00032885
19.60165659 -2.94209667 -4.81103158
0.00038727 0.00072280 -0.00046208
21.15048867 -3.91912960 -2.57839227
0.00060835 0.00073282 0.00067363
4.08229806 3.59589834 11.14613635
0.00033884 -0.00120602 -0.00022849
6.08339249 3.45966804 13.08423750
0.00006998 -0.00122307 0.00043325
-4.51588683 11.53780923 -5.41753664
0.00039876 0.00028924 -0.00014679
-4.57303222 9.42140354 -7.61628411
-0.00002957 -0.00040150 0.00076356
-2.47988851 2.40171961 6.04223029
0.00000062 0.00062762 0.00119385
-1.13201562 0.12968020 4.14680798
-0.00053075 -0.00050617 -0.00091967
-0.29808660 20.43441048 14.50976742
0.00000652 0.00099178 -0.00117053
-2.11124736 21.83752849 12.56576370
-0.00019167 -0.00117748 -0.00000612
-7.77016331 -5.91893107 -15.59016094
0.00071565 -0.00044690 0.00005246
-5.39931273 -5.30853095 -13.68422712
-0.00014748 -0.00004593 0.00033159
17.97160469 -7.86372428 1.76476720
0.00050014 0.00026359 -0.00009487
18.86579578 -10.43230391 3.74307761
0.00019631 0.00002628 0.00046142
-11.57527448 -20.54697744 -12.83052094
0.00075155 -0.00036243 0.00036539
-10.93260340 -18.74799646 -10.43562221
0.00110406 -0.00006986 0.00032043
0.50236487 -1.27849854 0.42308848
-0.00086554 -0.00015236 -0.00000318
-0.54954106 -3.12403215 2.35849226
0.00066200 0.00089658 0.00011580
4.52048735 20.18607635 6.99840672
-0.00025518 0.00014576 0.00032542
7.15463496 20.17746885 5.59054781
-0.00001715 -0.00039604 -0.00030269
1.57684619 19.98561422 10.62256135
0.00103753 0.00046284 -0.00032992
0.97941169 18.55882941 7.88676207
-0.00016061 0.00048479 -0.00031259
-14.25930637 12.48685534 -11.01670298
0.00007685 -0.00066488 0.00026185
-12.00355525 13.04968183 -9.33830624
0.00092390 0.00062458 -0.00050285
-5.93641778 18.09056416 -1.74472578
0.00058996 0.00025899 -0.00005514
-7.71830118 19.19950169 0.42599090
0.00001816 -0.00007129 -0.00031297
-0.18680896 4.27481229 -6.24376263
0.00006710 0.00075733 -0.00060135
2.23791263 3.89258605 -7.91405325
-0.00043803 -0.00033169 0.00026225
3.79508888 12.08326509 -6.82802594
-0.00029861 0.00018018 -0.00023391
1.28688781 13.34551909 -6.53805609
0.00044284 0.00113044 -0.00048885
11.13676199 9.40326483 7.31013960
-0.00046690 -0.00035746 0.00068497
10.43924472 7.39844577 9.23159363
0.00023828 0.00152911 -0.00041519
-28.80210911 0.88272206 -4.16831484
0.00031392 0.00022175 -0.00060450
-28.31569959 0.35474454 -7.24241201
0.00014783 -0.00125647 -0.00142207
-15.84625903 6.49938369 18.18027379
-0.00152438 0.00001216 0.00041648
-15.48201500 3.85843398 19.79188384
-0.00098397 -0.00019345 0.00047175
-14.03862428 -8.87847760 -3.03656647
0.00081688 0.00020789 0.00003750
-16.41086392 -8.10706973 -1.85911055
0.00115957 0.00022076 0.00062110
-12.89293520 -5.78370178 -10.90776136
0.00035411 -0.00006782 0.00152381
-12.77923650 -3.16853308 -12.30015275
0.00010401 0.00000216 0.00003298
23.54189410 -10.75925511 -13.27320701
-0.00026982 -0.00089398 -0.00083114
21.19215174 -9.09786270 -12.35636529
0.00148583 0.00042426 0.00099986
4.43871247 -1.62766752 3.03708966
0.00092849 -0.00087843 -0.00040169
4.08782889 -3.31177832 0.53529088
0.00051701 -0.00037992 0.00084700
-19.11081027 8.56860029 -3.95717575
0.00046401 0.00016217 0.00010185
-16.96376796 10.39328751 -3.65890097
-0.00011383 -0.00005961 0.00083440
7.61376548 -16.77997063 5.95522751
0.00004792 0.00051209 -0.00015070
7.82582354 -17.55436075 3.35435108
0.00021909 -0.00149804 0.00021360
-10.90442680 9.44795820 -6.69821656
0.00062188 -0.00043200 0.00011277
-8.42760785 11.03874500 -6.69163321
0.00101869 0.00085468 -0.00119833
14.18409732 16.21662252 21.11325876
0.00030033 0.00026437 -0.00008128
12.92225874 13.98896430 19.36029047
-0.00058027 -0.00027016 0.00054756
7.02377952 -4.12743952 -2.12194458
0.00065908 0.00046779 -0.00072750
6.00695363 -5.44997271 -4.54172542
-0.00035101 0.00046309 -0.00053425
8.35309360 -0.24176073 -10.90619618
0.00020602 -0.00130309 0.00087374
9.79072630 1.25975340 -8.74205744
0.00010467 0.00097468 0.00022852
0.70794058 14.03400545 0.12857797
-0.00019784 -0.00067846 -0.00006076
-1.70754471 12.38398357 0.32248169
0.00037625 -0.00053886 -0.00014952
4.49329861 13.13182849 10.70595832
-0.00017493 0.00043105 0.00098424
3.07342358 15.61605008 9.54603860
-0.00073158 0.00150088 0.00023223
-6.11758559 -6.87677700 13.68015341
-0.00060339 -0.00118814 0.00054866
-3.39791417 -5.44251828 13.41484920
0.00007005 -0.00107482 0.00051884
-5.69921183 5.33154820 6.43365868
0.00032808 0.00077090 0.00010116
-4.24889416 5.03411976 3.66013650
0.00037457 -0.00085336 0.00089849
11.78783534 -8.17150077 9.50596720
0.00103377 -0.00062868 -0.00008928
12.89359407 -9.52539706 7.09374933
0.00065517 -0.00044463 0.00036210
1.33653952 1.03511537 -14.67666741
-0.00018227 0.00105137 0.00007401
3.87899384 -0.17843949 -14.77018130
0.00013923 -0.00002286 0.00040884
19.91185516 -13.41346996 12.09767014
-0.00044004 0.00032812 -0.00136506
21.56560160 -15.47241093 13.37806600
-0.00024828 -0.00051077 0.00068636
-3.57916979 -19.23054899 -2.51331032
-0.00023548 0.00045195 -0.00120251
-3.02970178 -21.52694215 -0.79650975
-0.00046021 -0.00079117 -0.00117601
14.22606626 -6.87340829 17.07215627
-0.00009754 0.00004031 -0.00171262
15.71619127 -4.51538200 15.82490786
-0.00050437 -0.00069436 -0.00085964
3.08580361 -7.04837528 -24.22006267
-0.00065880 0.00012144 0.00014587
3.89837255 -7.94316155 -21.35807546
0.00014063 -0.00028869 -0.00059134