First atomset in PBE400 file s0017/md067.r
6.77007507 -5.57576518 4.07412787
0.00026601 -0.00015934 -0.00039669
14.52368002 -11.25283263 2.01716608
-0.00002855 0.00029161 0.00014058
-1.24147718 -20.58740149 -11.23493495
-0.00015026 -0.00003903 0.00022553
17.98557086 -7.38372863 -5.86559224
0.00017165 -0.00025120 -0.00017978
-12.66637712 -9.32550116 -4.86280316
0.00008750 -0.00001268 -0.00015623
-1.59039950 16.80725853 -21.39776187
-0.00018119 0.00030215 0.00016436
-5.90979425 -4.11639439 9.58679945
-0.00009906 -0.00017939 0.00013873
-1.93359241 -14.71622610 -7.21832406
0.00015921 0.00012045 -0.00029328
3.51725604 -3.74438691 -6.30511945
-0.00045182 0.00028468 -0.00007314
-9.76013128 -1.31428037 9.04568931
-0.00011364 -0.00012317 -0.00039297
-4.52366167 22.83374732 -1.85636417
-0.00012597 -0.00012701 -0.00013916
9.99348736 -4.51540047 7.63887738
0.00018523 -0.00001707 0.00028721
-8.06322230 -18.71091696 -7.75765318
-0.00020380 -0.00044648 0.00030854
11.96503573 8.06531630 13.44830387
0.00005952 -0.00023436 -0.00037710
-19.79736290 1.67735604 -5.08704140
0.00033810 -0.00025237 -0.00014084
11.60992101 3.94769811 -3.43162196
0.00008421 0.00017669 0.00075184
-27.97138161 -8.56062269 12.57637164
-0.00017862 0.00012191 0.00002809
-21.55280896 -15.28640223 -0.44231006
0.00010837 -0.00055300 -0.00026269
-5.67020903 -12.15248070 -27.93273410
0.00001961 -0.00033344 0.00009246
18.32849706 4.43849879 -3.20436858
-0.00036336 0.00037833 -0.00012786
10.35382291 -7.74628863 0.97791099
-0.00033238 0.00019454 -0.00056211
-7.03090251 12.79181387 6.83958556
-0.00027003 0.00028082 0.00035408
5.47787072 4.13877033 -1.45142340
-0.00026588 -0.00011856 -0.00002889
-0.95232176 3.22431747 -29.68501827
0.00018720 -0.00058892 -0.00009651
15.99418490 -2.62788039 17.59520235
-0.00045901 -0.00001282 0.00045852
7.06698438 3.28692724 11.62329467
-0.00001628 0.00014254 0.00035123
18.30108283 7.20295152 12.22061292
0.00013045 0.00025628 0.00004533
-24.78745801 -1.47316913 -13.82970048
-0.00025297 0.00008792 -0.00008997
-4.17696722 -10.51749444 0.03762364
-0.00017663 -0.00031167 -0.00006731
-11.53672727 -9.30048032 8.81073451
-0.00006459 0.00005433 0.00042291
-2.16331699 13.19916823 -16.25602604
-0.00014126 0.00010098 -0.00023653
2.06454061 -11.99121857 -4.95241897
-0.00005302 -0.00035995 0.00007664
2.72315414 5.76271181 -13.03486986
0.00040834 -0.00010041 -0.00025004
7.54934298 -17.83782561 3.38668836
-0.00003633 0.00028838 -0.00016020
10.24468163 5.77913993 32.45869570
0.00016130 -0.00007858 0.00012416
4.65491678 10.09899858 12.41899224
0.00031372 -0.00015834 -0.00020080
1.04841492 -9.27176131 11.25550003
-0.00035368 0.00021288 -0.00005043
-10.94522463 -15.69779687 4.03579942
0.00028871 0.00026402 -0.00002622
5.88893295 22.15590625 1.44864367
-0.00008293 0.00001303 0.00024242
-15.61314986 -13.17683726 -15.43126551
-0.00004404 0.00008065 -0.00030966
12.91557017 -10.29537199 -9.15796836
-0.00003948 0.00002135 -0.00041993
6.27400302 -1.18938459 9.04500480
-0.00006533 0.00009799 0.00030179
-7.23278337 7.93386128 7.81273328
0.00003188 -0.00011785 -0.00023946
-1.79984677 0.59061746 4.89104513
-0.00008943 -0.00047964 0.00017216
-21.07539160 -3.73056162 12.04910263
-0.00018879 -0.00018689 0.00014658
13.83016132 0.08128002 -9.65340144
0.00009012 0.00018236 -0.00001435
-14.27445608 11.04404448 -0.45230657
0.00035851 0.00038302 -0.00011539
11.96853966 1.95070585 5.63285590
0.00014326 0.00023644 -0.00011651
-10.84130388 9.01786180 -27.37963567
0.00034086 0.00003584 0.00002544
-8.16176874 22.25056210 1.87691730
-0.00015726 -0.00017626 -0.00020344
-11.32620059 -3.81155042 -2.26001438
-0.00003966 0.00028622 0.00040794
9.25726303 -3.84439614 -6.67771744
-0.00008910 0.00001241 0.00021568
-4.39598164 28.29129880 4.94503311
0.00013354 0.00016468 -0.00008796
-5.91430793 18.61525640 4.56440748
0.00002654 -0.00031351 0.00014225
3.16935717 1.83680354 4.50211782
-0.00009600 -0.00032933 -0.00024439
-18.26085290 -8.91413476 -2.32951699
-0.00014701 -0.00003544 -0.00019074
23.60803477 8.02522612 6.52087437
0.00036017 0.00012605 -0.00024837
-3.33705963 7.73095984 24.24166442
-0.00019591 0.00017399 -0.00001360
0.11924331 21.30808206 -0.07753261
0.00011300 0.00016336 -0.00015133
-14.96275799 2.06859320 -7.12509707
-0.00024643 0.00012756 -0.00026289
2.86605953 -8.02946227 26.26063014
-0.00002964 0.00027110 -0.00014634
-0.20676081 -7.27873542 17.97956965
0.00022024 0.00047538 -0.00005051
4.02962833 -12.76003960 -19.13276190
0.00009471 -0.00005069 0.00012450
6.67086794 8.44804468 -6.11677518
-0.00010437 0.00004965 0.00002724
6.45496021 -3.95075225 3.14966467
-0.00040321 -0.00043962 0.00034731
8.06351065 -6.38618963 3.01396186
-0.00023414 0.00042141 -0.00010050
13.49794987 -12.77165121 2.48859167
0.00098063 0.00054760 0.00103863
13.21935277 -9.96010283 1.69809880
-0.00016862 0.00009867 -0.00044176
-2.55701261 -19.37663604 -11.56230214
-0.00023903 0.00014717 -0.00037772
-1.49894317 -22.18288868 -12.07422567
0.00068037 0.00000177 0.00053975
18.19826002 -8.41829935 -7.47403753
0.00031554 -0.00017462 0.00046267
17.53818790 -8.57353775 -4.51063358
0.00009356 -0.00090188 -0.00035201
-12.91824563 -7.46926849 -5.27426906
-0.00041757 -0.00049372 0.00003028
-14.41517664 -9.46211378 -4.40440020
-0.00031206 0.00048990 0.00057193
-0.03308102 16.26353339 -20.33400850
0.00007980 -0.00025642 0.00005516
-2.14302246 15.37626818 -22.34283279
0.00075977 0.00124797 0.00056670
-5.69566296 -5.44125264 10.93374844
0.00005400 0.00086796 0.00033778
-7.60513698 -3.17745059 9.35206236
-0.00066198 -0.00035071 0.00008791
-3.21247924 -14.15887117 -5.99702924
-0.00033265 -0.00010372 0.00003492
-1.52189876 -16.50054732 -6.80143435
0.00020502 -0.00099218 0.00089516
5.31427090 -3.94654112 -6.08864894
-0.00071260 0.00044501 0.00019148
2.50392667 -4.92910978 -5.29619062
-0.00005220 0.00051137 0.00065726
-10.29387959 0.19512636 8.06547857
0.00036409 -0.00088591 0.00002593
-11.21290873 -2.46481280 8.90106383
0.00027484 0.00114151 0.00050189
-5.62821069 22.63898409 -0.26221339
-0.00006853 0.00045780 -0.00063647
-2.70004333 22.68628787 -1.45241942
-0.00009072 -0.00007067 0.00026608
8.85925229 -4.93053667 6.19812761
0.00018918 -0.00034780 -0.00067579
10.58489404 -6.28379125 8.14069130
-0.00042307 0.00068018 -0.00110094
-7.26149990 -18.82023737 -6.19027113
0.00058952 -0.00028622 -0.00009427
-8.41223241 -20.29750590 -8.60278530
-0.00055936 0.00089699 -0.00003688
12.97255537 9.57590879 13.28726536
-0.00073041 -0.00129135 -0.00007077
13.12290942 6.97065340 14.43073293
-0.00023309 0.00019391 -0.00001068
-21.63868737 2.06188962 -5.55971840
0.00004693 -0.00052757 0.00041609
-19.79085664 -0.20557510 -5.14150821
-0.00038075 0.00039982 0.00071079
11.44255083 2.66817398 -2.17426122
-0.00040693 -0.00033848 0.00035451
10.46188049 3.53229697 -4.83244967
0.00053297 -0.00141128 -0.00041906
-26.29871861 -8.75420084 11.94020523
0.00001668 0.00050410 0.00106141
-28.84363336 -10.11964504 12.15435616
0.00014641 0.00057489 0.00047707
-20.95166415 -14.89361145 1.20465059
-0.00052642 -0.00089086 -0.00040385
-20.42729263 -16.84191409 -0.67593930
0.00015112 -0.00100747 -0.00021099
-5.14335841 -11.94767599 -26.06071875
0.00004510 0.00070397 -0.00086665
-7.25696284 -13.08427978 -28.00633850
-0.00143149 0.00027164 -0.00074251
18.61438162 5.24454214 -1.55517926
-0.00050836 0.00015478 0.00006814
18.32862509 2.61304333 -2.57924785
0.00033626 0.00031448 0.00009364
11.36807954 -6.77668105 -0.25687334
0.00026865 -0.00016807 0.00103252
9.62094869 -9.11289516 -0.03639405
-0.00031015 -0.00063589 0.00078365
-6.86789708 10.87840528 7.05880826
-0.00022868 -0.00133140 0.00079195
-7.56607342 13.01996342 5.01893295
0.00079972 -0.00023659 0.00033631
4.78720464 3.08563093 -2.90330154
0.00109208 0.00071139 0.00005909
6.61215868 5.36343438 -2.25669046
-0.00023885 -0.00006802 0.00048198
-1.19553994 2.87841616 -31.63651525
0.00019946 -0.00056560 0.00070212
-2.41505417 3.13711696 -28.61874090
0.00029906 -0.00119172 -0.00007020
16.76923562 -4.23024506 17.25341143
-0.00006756 -0.00056436 -0.00032637
17.00460776 -1.73041417 18.88217386
-0.00059108 0.00067018 0.00009414
5.46876828 4.05531452 11.27167592
-0.00007188 -0.00120328 -0.00039474
8.04474999 4.32186062 10.36208657
0.00080269 0.00022075 0.00023896
16.94904972 6.62058414 13.39046729
-0.00015209 0.00148816 0.00077820
19.33522756 8.02420960 13.53850419
-0.00002095 0.00043747 0.00008000
-26.22426098 -2.73033040 -13.98025169
-0.00042121 0.00037259 -0.00022734
-23.23123756 -2.38461116 -13.07128294
-0.00088475 0.00073192 0.00000259
-6.06039491 -10.55435153 0.79727157
0.00031627 0.00065243 0.00068989
-3.41979636 -12.13879592 0.70144006
0.00038337 0.00050390 0.00042631
-10.04665711 -9.46544298 7.95838274
0.00042713 0.00089738 0.00030519
-12.62295218 -10.62889632 8.18217132
0.00059708 -0.00018083 0.00060647
-1.43767587 13.91905432 -17.87549109
0.00007287 0.00022010 -0.00104554
-4.13975603 13.13693771 -16.49638281
-0.00011979 -0.00090988 -0.00018112
0.73768505 -12.64131206 -6.14912862
0.00089280 0.00220958 0.00024028
1.23324459 -12.54154492 -3.39373341
0.00006446 0.00035772 -0.00010371
1.20552691 4.66220779 -12.56992400
-0.00034600 0.00018057 -0.00050185
2.79853029 7.10337976 -11.77522256
0.00031324 -0.00006429 0.00059760
6.26302235 -17.56706457 4.70825606
0.00025662 -0.00053882 -0.00157451
6.47317263 -18.63443201 2.09441107
-0.00015773 -0.00008162 0.00022568
9.22564414 7.14606326 31.65656680
0.00049931 0.00065713 0.00002198
11.29527583 6.81093423 33.85175874
-0.00069131 0.00140743 0.00014782
3.60659060 11.62667743 12.09473259
0.00049713 0.00076573 0.00036917
5.52878941 10.18807833 14.13608896
0.00082168 -0.00027087 0.00103059
0.32878949 -9.38281542 9.57362086
0.00088758 -0.00028152 -0.00058840
2.25468078 -7.83090781 11.03089275
0.00045693 -0.00007898 -0.00026315
-11.16008504 -15.19604478 5.88403596
0.00011827 0.00062937 0.00037358
-12.30022839 -16.65242053 3.36265544
0.00077348 -0.00042835 0.00004426
7.32370715 23.24276262 1.10063449
-0.00023162 0.00050171 0.00201624
4.66606271 23.35856017 2.50988072
0.00143010 0.00039640 -0.00008855
-16.62206100 -13.05874621 -13.83191110
-0.00047286 0.00015883 -0.00077063
-16.85111063 -12.95204353 -16.93251907
0.00048911 -0.00097962 0.00025325
12.13636293 -9.89244090 -7.45412044
-0.00031609 -0.00037675 0.00028320
12.49547906 -8.91643725 -10.39123426
0.00054107 0.00046721 0.00008184
6.66888573 0.45037393 9.63138368
-0.00028923 -0.00007668 -0.00002705
7.99326373 -2.11327054 8.80570828
-0.00045660 -0.00058180 0.00067590
-6.27019012 8.02294313 9.37242158
0.00029816 0.00064280 -0.00099165
-6.64216091 6.41497663 6.87539815
0.00059454 -0.00127428 0.00022337
-1.86942930 -0.50378838 3.46451447
-0.00077358 -0.00076301 0.00057688
-1.37382154 -0.27819230 6.56058837
-0.00017547 -0.00070769 0.00031271
-20.68416360 -3.57446621 13.88516946
0.00049941 0.00036738 0.00085534
-19.62455548 -3.13492575 10.96619434
0.00050280 -0.00038416 0.00027433
14.10767135 -0.19927845 -11.43559163
-0.00151215 0.00038373 -0.00038479
14.68094855 -1.08910948 -8.55908561
0.00030123 -0.00040085 0.00081790
-14.53162461 10.13236487 1.19187721
0.00036087 0.00079189 0.00008876
-12.95801271 10.07678555 -1.46810958
0.00055478 -0.00099790 -0.00008768
11.99977695 3.37906884 7.02035883
-0.00003876 -0.00056988 0.00002041
10.84846255 2.84416776 4.35221022
-0.00032804 -0.00087371 -0.00090255
-10.78808879 7.18990258 -27.04229062
-0.00042689 0.00030172 -0.00008813
-11.93423028 9.17658680 -28.81700337
0.00074193 0.00030219 -0.00057428
-7.33490975 21.23533014 3.10937259
0.00101495 -0.00124313 -0.00062071
-8.76411452 23.71876734 2.67188595
0.00060122 -0.00145676 -0.00023659
-9.88639076 -3.76503395 -3.57441857
-0.00092931 0.00046886 -0.00022594
-10.35927920 -3.29356878 -0.87175938
0.00056149 0.00077419 0.00034796
10.41092623 -2.47780667 -7.24356260
0.00039342 -0.00078212 0.00116741
9.23144382 -3.41768651 -4.86835120
0.00017951 -0.00040430 -0.00072813
-3.54492794 26.63476175 5.01780656
-0.00095562 -0.00017118 -0.00018593
-2.98730813 29.32218111 5.56000657
0.00074287 0.00015020 -0.00012362
-4.34658181 17.84519433 3.79601341
0.00002711 0.00125272 0.00128232
-5.98615905 18.77553466 6.37129275
0.00002766 0.00063955 0.00032488
3.52009539 0.77270542 6.02650562
0.00044873 0.00030631 -0.00087189
1.33048721 1.48428608 4.56751946
0.00007412 -0.00049801 -0.00036901
-17.96076268 -10.66288796 -1.74952099
0.00029503 0.00016897 -0.00020380
-19.58377863 -9.45431444 -3.77166771
0.00042899 0.00065219 0.00014193
24.53694705 7.33412417 8.00131039
-0.00049177 0.00069733 0.00055961
22.76960253 9.53031414 7.19470613
-0.00049026 0.00024833 0.00021674
-1.55359589 7.23322734 23.92460292
0.00118800 0.00009255 -0.00108358
-3.85477854 6.79576287 25.72669898
-0.00078747 -0.00112628 0.00000687
-0.55318624 19.55809236 0.26885128
0.00017078 0.00039485 0.00026036
1.33324289 21.33851056 -1.62133862
-0.00057032 -0.00057181 0.00015143
-16.79735616 2.35086737 -6.74403294
-0.00095637 0.00023789 0.00000824
-15.04737944 2.59356246 -8.95548538
0.00074691 0.00040829 0.00004034
4.32437524 -7.12357328 27.03574197
0.00090196 0.00008122 0.00006959
3.34062824 -7.94383189 24.41647819
-0.00038820 0.00002803 0.00188194
-2.10985653 -7.32210662 18.07312103
0.00060409 -0.00013336 -0.00033761
0.35479023 -8.75734952 16.89324176
-0.00065168 -0.00080820 0.00009435
2.51443961 -13.81346782 -18.46048200
-0.00149857 -0.00109064 0.00006790
3.63885488 -11.20961343 -20.22235882
0.00115982 -0.00020800 -0.00067003
7.65884897 7.13631720 -6.75522480
0.00074596 -0.00090178 -0.00035295
4.89104596 7.62765114 -6.12834791
0.00096271 -0.00062975 -0.00090788