First atomset in PBE400 file s0029/md061.r
-0.45876231 -2.17333361 -6.69809230
0.00014761 0.00044744 -0.00049769
0.42242406 13.94644342 -0.33155748
0.00010744 0.00027074 0.00030933
-8.30792959 -18.77312147 -8.78377945
-0.00023350 -0.00016744 0.00004829
7.10007933 -4.37947345 13.19545213
-0.00006114 -0.00015089 0.00000611
-11.49249800 -4.91734873 -8.19535107
-0.00003527 -0.00016031 -0.00002398
-1.87035267 4.10399350 -17.77421643
-0.00027968 -0.00017647 0.00029823
-20.23613843 -15.69500370 15.95473308
-0.00024587 0.00019718 0.00007840
2.17074491 -22.79949378 -1.41926550
0.00003160 0.00019029 -0.00031494
3.63615939 -21.79128356 3.07705861
-0.00008894 0.00001153 -0.00025349
15.61952412 -0.03437911 -1.89273488
-0.00006388 -0.00011589 0.00015584
5.64698523 12.51388316 -15.17068446
-0.00043695 0.00012022 -0.00008001
19.35513450 3.48178213 11.12340723
-0.00045886 -0.00003388 0.00031376
6.29750151 0.80473392 -9.59788991
-0.00007900 -0.00003216 -0.00015387
6.77835630 -2.67594547 21.94700882
-0.00014739 -0.00033707 0.00007510
8.63629376 14.78462850 -20.98099567
0.00014710 0.00019125 -0.00018357
4.60347788 -5.41216778 2.46611707
0.00027669 0.00000757 0.00009961
6.38558506 28.77055491 5.87011713
0.00004964 0.00015601 0.00013866
-2.13861041 5.61537700 -4.47578433
-0.00035479 0.00047220 -0.00028387
-13.08687142 18.44114915 6.80120639
0.00027033 -0.00009812 0.00023807
-4.34196416 13.72983751 7.43375818
-0.00011190 -0.00002435 0.00013696
15.18455015 23.43526057 11.31329549
0.00020807 -0.00014643 -0.00000144
10.74911745 7.15944416 -9.21921789
0.00007012 -0.00023122 -0.00031214
-15.15077015 -11.37493157 -2.25405178
-0.00029485 0.00013531 -0.00005332
2.67343127 -15.26828916 -13.51240178
-0.00012610 0.00005310 0.00015770
-11.87644624 -2.72943987 -0.48434700
0.00027320 0.00019858 0.00026757
13.53888639 -19.50636410 1.18673491
-0.00036238 0.00013673 0.00011492
26.23913121 10.88072316 26.93050986
0.00008242 0.00010021 0.00035212
-15.70760267 7.77431779 -5.14549264
-0.00015296 0.00007524 -0.00012187
-1.69639482 9.23755409 4.86237064
0.00029604 0.00011795 0.00024212
1.81577565 -1.37748758 -14.25532828
-0.00015875 0.00004653 0.00010129
-10.43660419 -0.03764155 -6.72487806
0.00041709 -0.00027673 -0.00030030
1.45849386 -10.45547139 -8.65386174
-0.00011699 0.00016122 0.00041087
-13.71392742 -13.65657925 -18.04127230
-0.00017460 -0.00011006 0.00000047
2.46754376 -17.73909585 -2.97808094
0.00030855 -0.00016717 0.00027354
-23.73127130 -4.47655734 1.90134900
-0.00023607 -0.00013050 -0.00036280
13.74010981 -11.78062447 -9.93891171
0.00008289 0.00022474 -0.00034564
16.36217316 5.25510337 4.90752131
0.00000327 0.00041767 -0.00003901
-6.60829808 15.95843671 15.12969143
-0.00005473 -0.00036186 -0.00024008
9.09602047 4.15394882 9.91104597
-0.00025123 0.00003285 0.00022099
22.53043725 17.39736623 9.28406412
0.00007270 0.00010109 0.00034449
-8.63320616 -14.57505331 -1.07735173
0.00009691 0.00031747 0.00008539
-3.39875975 -21.66788866 1.18543892
-0.00026491 0.00004454 -0.00015613
-14.10292769 2.70476814 -4.91964095
0.00044611 0.00022362 0.00006854
6.07909241 -1.80753500 5.91907219
0.00001867 0.00003137 0.00011461
13.13320438 1.78657297 -16.25213284
-0.00009722 -0.00000604 -0.00002910
-11.38606130 16.05101267 -3.62854138
0.00013161 -0.00037050 0.00027466
17.76667958 9.08634549 10.53210162
0.00014309 -0.00003691 -0.00006418
-3.70924333 -4.05595745 13.04986959
-0.00015985 -0.00019757 0.00021234
3.70711796 -9.19104053 -4.24017296
0.00031375 -0.00016457 0.00001464
-17.57687893 -15.76961829 1.27839894
-0.00015945 0.00012575 -0.00037826
14.21941466 -2.92255859 -19.30235842
-0.00005252 0.00011002 0.00019566
-15.24009408 2.12138530 0.82800226
-0.00011355 -0.00002158 0.00003316
11.55394892 13.71193945 9.33980459
-0.00008746 0.00012910 -0.00014132
-21.26477805 26.59116852 -11.57423315
-0.00007181 -0.00009662 0.00027892
-6.25096932 8.34867705 18.17189841
0.00014818 -0.00000987 0.00006894
-3.07195864 -10.96393574 -6.10211655
-0.00022489 0.00029308 0.00013119
-8.54356413 10.05153674 -17.36860059
0.00016406 0.00047788 -0.00015262
-6.69903661 -7.71668503 -2.03815462
-0.00033032 0.00016087 -0.00036369
19.23184468 -3.80811306 -18.70086142
-0.00006807 -0.00015378 -0.00024849
-1.09998634 2.47726600 -8.25877695
0.00034897 -0.00033010 0.00004290
3.35150605 -7.62994250 10.72153437
-0.00013722 -0.00037803 0.00022986
-4.14220417 -11.31640331 0.96843076
-0.00022236 0.00001141 -0.00020306
-3.90120440 -3.26063626 -3.24452596
-0.00023510 0.00019687 -0.00016352
3.80607136 -4.11813293 17.42329777
0.00010984 0.00015101 -0.00004111
-0.29896226 -0.45091907 -7.21598855
0.00056351 0.00076234 0.00012672
1.19592129 -2.97833249 -6.53758077
0.00041785 -0.00003520 0.00128946
0.59033322 15.56264019 0.52437996
-0.00025947 0.00015429 -0.00087562
1.24374125 12.72187151 0.86443809
0.00043876 0.00041264 0.00110137
-8.51811587 -20.22949219 -7.75620800
-0.00032162 -0.00078990 -0.00027607
-10.08100720 -18.14100991 -8.95059278
-0.00053947 0.00091465 0.00080789
6.99752148 -2.56924771 13.27654336
0.00076729 -0.00103898 -0.00010417
8.92251251 -4.83541131 13.38453556
-0.00025966 -0.00047077 -0.00033717
-9.72088462 -5.49175195 -8.19401154
-0.00006429 0.00110864 -0.00086552
-11.05239266 -3.04375370 -7.72716149
-0.00161777 -0.00108005 0.00064788
-2.53095487 2.57428017 -18.96947726
0.00087511 0.00022599 0.00045498
-2.51256331 3.57968522 -16.05321624
0.00038183 0.00028107 -0.00027180
-21.10562616 -16.51767246 17.29357518
-0.00081699 -0.00047466 0.00034068
-20.94144696 -14.21722258 15.05057787
0.00068711 -0.00084249 -0.00049739
1.14977512 -24.03342693 -2.44897370
0.00027755 -0.00067316 -0.00022372
1.81597618 -21.15790744 -1.89800879
0.00062403 -0.00005754 0.00009024
2.48317125 -22.00863717 1.58070986
0.00085004 -0.00021943 0.00010611
3.11356409 -20.39951345 4.14574190
0.00093017 -0.00072336 -0.00032119
17.12605934 -1.16064251 -2.08974394
-0.00067403 -0.00105604 -0.00002621
14.11988905 -0.96963338 -1.12259028
-0.00075086 -0.00030435 0.00068712
7.44384638 12.51612759 -14.89318477
-0.00040618 -0.00038950 0.00020977
4.99656089 14.10886783 -14.53781376
0.00104544 0.00133868 -0.00028120
18.96887986 5.27565912 11.27417331
-0.00024953 -0.00076941 -0.00085652
17.68394455 2.64123165 11.38879476
0.00070678 0.00011736 0.00052043
4.59886586 1.53153499 -9.83037170
-0.00120972 -0.00007667 0.00001658
6.91164247 1.00280726 -7.87580548
0.00077751 -0.00000832 -0.00028154
6.39468342 -0.94889554 21.96384620
-0.00036746 0.00001303 -0.00010704
6.08988411 -3.25380185 20.27762778
-0.00015955 0.00038154 -0.00008790
6.89207202 15.28776727 -20.81458758
-0.00031213 -0.00049050 0.00108106
9.39587867 16.01181804 -19.70295662
-0.00038480 -0.00025562 0.00004279
2.67317010 -5.41110752 2.30118804
0.00079846 -0.00018742 -0.00008476
5.25928424 -4.21459505 1.16404663
0.00057109 0.00084890 0.00030095
7.67956263 28.93494220 7.30946129
-0.00008105 -0.00066088 0.00031574
4.82635151 29.59449013 6.47989618
0.00017510 -0.00041508 -0.00119295
-3.69203322 6.52274334 -4.94254296
0.00066366 -0.00084042 -0.00086690
-1.90855687 4.47759831 -6.10453863
0.00014865 -0.00029675 0.00006877
-14.56704848 19.66458880 6.87772092
-0.00091486 -0.00027329 -0.00061113
-13.35825386 17.65232147 8.52160344
0.00025065 0.00029843 0.00055910
-3.23970934 12.52031899 6.70918437
-0.00021541 -0.00040242 -0.00036233
-5.67762186 14.24805550 6.21369417
-0.00050103 0.00014791 0.00042786
14.35855245 23.59477599 9.67272920
-0.00012647 -0.00054109 0.00008086
14.09422986 23.60440600 12.71525479
0.00031676 0.00089340 -0.00047541
9.33249621 7.05979094 -8.06891777
0.00056811 -0.00011599 -0.00051287
10.11812890 6.29412353 -10.67464219
-0.00009979 0.00043543 -0.00075128
-14.54935073 -10.24244641 -1.12409456
-0.00013934 -0.00004168 -0.00064681
-16.65558564 -10.79295518 -3.18994339
0.00012510 -0.00008047 -0.00006284
1.45819373 -15.08757046 -14.78062978
-0.00035514 0.00078300 -0.00000811
3.84982500 -13.70420134 -13.87525881
0.00010124 0.00163205 0.00098649
-11.42185099 -4.22694992 -1.24211584
-0.00028983 0.00020665 -0.00053443
-13.68462691 -2.61695990 -1.01993888
0.00053008 -0.00042289 -0.00011994
14.75065129 -20.01498417 -0.00424232
0.00032627 -0.00090577 0.00049381
14.63597799 -19.30760662 2.69674641
-0.00019238 -0.00074910 0.00101865
27.34474991 11.59224361 28.27217424
0.00063696 0.00015910 -0.00075708
27.47438995 9.69941297 26.03007283
0.00035026 0.00034825 0.00036948
-17.41953219 8.02282236 -6.03096281
0.00030394 -0.00086244 -0.00089955
-14.79259995 9.04834526 -4.18830533
-0.00031346 0.00050790 -0.00024426
-1.48165203 7.42402634 5.28711482
-0.00029832 -0.00009133 -0.00019571
-0.02778913 9.94296487 4.30805327
0.00124130 -0.00106669 0.00035355
3.34684540 -1.62811623 -15.23531668
0.00027782 -0.00011715 -0.00001741
0.44654563 -1.95495869 -15.38155235
0.00006432 -0.00070210 -0.00063645
-9.30610927 -0.02494846 -5.26182434
-0.00055088 0.00037077 -0.00077401
-11.85346510 1.14801698 -6.10419241
-0.00007506 -0.00022997 0.00110005
1.57200657 -9.34902879 -10.14970824
0.00045889 -0.00088534 -0.00021341
-0.31452180 -10.63809201 -8.39812007
0.00033297 -0.00058105 0.00047023
-13.92387913 -12.05964216 -19.00794131
0.00012384 -0.00037179 0.00011269
-15.24376747 -14.70877880 -18.31509484
0.00058533 -0.00018071 -0.00050239
3.34810787 -16.67830051 -1.69196727
-0.00086125 -0.00103790 -0.00083572
0.64350059 -17.51691650 -2.83561502
-0.00019908 0.00054887 -0.00004639
-25.20763390 -4.29641378 2.98459313
-0.00035662 0.00023759 0.00063101
-24.48081705 -4.26729336 0.18184585
0.00115015 -0.00039540 -0.00077531
12.44877007 -13.06063279 -9.34056086
0.00113795 -0.00069801 0.00001270
13.89785537 -10.19820080 -9.05505240
0.00105189 -0.00016652 0.00004390
15.82851564 7.04714394 5.14430455
0.00027713 -0.00053540 0.00067866
18.26544127 5.08491095 4.95816104
-0.00103121 0.00058378 -0.00030450
-5.72379223 17.36199246 14.25536720
-0.00012793 -0.00020960 0.00085468
-5.53637281 15.10388512 16.29712915
-0.00129429 0.00002654 -0.00073910
8.33756544 2.90496450 11.09362341
0.00042946 -0.00085389 -0.00041733
10.38601443 3.16852715 9.11505317
0.00038714 0.00017423 0.00005240
21.66148532 18.36198916 10.64381198
-0.00054435 -0.00034708 -0.00034537
21.35496321 16.08381136 8.69912846
0.00064243 -0.00015932 0.00015503
-7.28453486 -13.84937935 -0.03582329
0.00105043 -0.00018494 -0.00036793
-9.46374087 -16.06230174 -0.33241477
0.00101052 -0.00038028 0.00027559
-2.95573422 -20.61365072 -0.28785809
0.00014871 -0.00082957 0.00001405
-4.95901611 -22.42235216 0.73760444
0.00043285 -0.00052430 -0.00070399
-14.78300129 4.47711183 -4.98604492
0.00079973 0.00010204 0.00068510
-14.48785320 1.98790039 -3.28928888
0.00040971 -0.00012174 -0.00003275
5.26280008 -0.17740990 5.36837257
-0.00038481 0.00001338 -0.00019888
5.65445050 -3.29157998 4.61160453
-0.00051962 0.00023989 -0.00014843
14.53592140 3.00586892 -16.90994410
-0.00036246 0.00014837 0.00019869
13.05237963 0.40948810 -17.63352310
0.00021705 0.00064780 0.00008504
-12.05598060 14.37753759 -3.72723319
0.00062492 0.00026764 -0.00027801
-11.80642726 16.82097716 -5.29121322
0.00119322 0.00173084 0.00040864
18.64205590 10.68816652 10.05100036
-0.00025883 -0.00080173 -0.00049075
16.79358845 9.69368810 12.05353048
-0.00053514 0.00000072 -0.00058194
-2.55977238 -3.27041328 14.28171404
-0.00125519 0.00028827 -0.00064925
-5.13798039 -2.75716285 12.70606309
-0.00121584 0.00084210 0.00042941
2.29408174 -9.06866183 -3.02634036
-0.00064205 -0.00061644 -0.00061876
2.92648693 -9.87448626 -5.88317751
0.00084748 -0.00001530 0.00048801
-16.12930996 -15.75165656 0.16836970
0.00012100 0.00009867 -0.00014273
-17.42099762 -16.79807804 2.82255782
0.00048177 -0.00022810 -0.00035840
12.92951728 -3.85537097 -18.11725314
0.00108993 -0.00007917 0.00123445
13.29017868 -2.61271688 -20.93151714
-0.00053921 0.00090387 0.00011731
-13.62129420 2.35389998 1.84940639
0.00051117 0.00088055 -0.00074571
-16.82607537 1.95034690 1.88584773
0.00032952 0.00011069 -0.00053425
12.09830113 13.29926149 10.98301970
0.00103488 -0.00053776 0.00045640
12.75994325 13.39663512 8.01482575
-0.00000497 0.00064033 -0.00075171
-21.49285651 25.18593905 -12.78137208
0.00065813 0.00061374 0.00037816
-20.77476272 28.11611077 -12.54036057
0.00059563 -0.00006465 -0.00073582
-7.24560857 7.74598336 16.69185043
0.00121725 0.00007687 0.00025998
-7.16282884 8.79988819 19.89415025
0.00030272 -0.00036392 -0.00013330
-2.81746759 -10.95212022 -4.19543843
-0.00119728 -0.00158250 -0.00020119
-4.26931809 -12.41300190 -6.02036657
0.00038856 -0.00089988 -0.00069282
-7.79910490 9.91255477 -15.60880501
0.00100028 0.00010755 0.00116723
-10.35538730 9.98358936 -17.23086353
-0.00018423 -0.00110512 0.00008354
-8.28968630 -7.67348752 -2.71782258
-0.00003878 0.00102043 0.00124558
-6.75916482 -9.02787147 -0.71367257
-0.00019785 0.00019355 -0.00035134
17.38774142 -3.45714806 -18.74212112
-0.00106632 -0.00053498 -0.00075906
19.65391617 -4.27770576 -17.00372929
0.00027589 -0.00045170 0.00032064
0.21327862 2.82398722 -9.58576213
0.00116186 -0.00023800 0.00079831
-2.43114097 2.60865270 -9.68038198
-0.00089031 -0.00040429 -0.00003287
1.91289174 -6.72365584 9.97168111
0.00028356 0.00038382 -0.00103417
4.51574889 -6.31514955 11.41446434
0.00037400 -0.00118522 -0.00024544
-3.93385108 -12.70150754 2.15087924
-0.00031993 0.00059384 0.00064859
-2.53865744 -10.63299000 0.47183682
-0.00021248 -0.00026317 0.00031304
-4.18545296 -5.01409059 -2.92027317
0.00012798 0.00135806 0.00008080
-2.56410107 -3.04018121 -4.58138186
0.00107370 -0.00076404 0.00055334
3.86839632 -6.01490601 17.81599860
0.00117713 -0.00006109 -0.00022016
5.17486687 -3.90437180 16.10525871
0.00024291 -0.00088484 -0.00146643