First atomset in PBE400 file s0017/md011.r
2.28214196 9.50526825 5.77193506
0.00009368 0.00046414 -0.00028471
6.44144603 -7.68600534 -4.97991684
0.00028210 -0.00009733 0.00001158
-0.55852873 -22.25682449 -7.32866436
0.00008418 0.00007675 -0.00029300
18.72800939 -11.14328372 -6.08122633
-0.00003788 0.00000531 0.00021760
-5.27175708 0.31731137 -13.43979086
0.00015791 -0.00032330 -0.00013329
-0.67963346 11.43894789 -10.63458667
0.00028625 -0.00018763 0.00004912
-4.13168098 -3.44817362 2.34113687
0.00034543 0.00025523 0.00016896
-3.29034228 -5.58623777 -6.69599312
0.00004834 -0.00025662 -0.00003862
4.61062899 8.22993790 -8.40266111
-0.00061614 -0.00003982 0.00000001
-3.50585183 -7.24746559 11.82934692
-0.00016532 -0.00013551 0.00014735
-7.34741042 15.56067014 2.70365509
-0.00003668 -0.00022205 0.00011878
1.58745555 -4.42798865 9.26619359
0.00018088 0.00003281 -0.00027793
-1.50552310 -14.01006720 -21.94449096
0.00009428 -0.00020214 -0.00016757
6.83541154 0.41900810 5.04908816
-0.00010234 -0.00040152 -0.00011143
-16.80155091 1.82028813 0.03753091
-0.00015523 -0.00015452 -0.00032291
9.64730637 5.46791431 -7.61911739
0.00001009 0.00003214 0.00008001
-22.18568619 -4.99283182 14.35126337
0.00031725 -0.00006498 0.00003030
-15.45921862 -5.77500743 3.59417078
-0.00018745 -0.00003217 0.00012460
-13.56898569 -18.72175994 -25.78934971
-0.00001128 0.00016683 0.00000017
14.43083996 -0.67960815 -2.83394013
0.00011887 0.00013840 0.00016299
4.10842368 -6.32777389 -0.13079088
-0.00005690 0.00003389 0.00028070
-15.33292808 12.72493553 7.47297190
0.00014716 0.00013916 0.00024248
1.96590188 3.23867488 1.00297860
-0.00027124 -0.00038671 -0.00001169
-4.90894618 6.71573374 -18.70068376
0.00024002 0.00032508 0.00008023
13.13206287 2.14574478 6.09329849
-0.00039576 -0.00041786 -0.00004261
1.92589356 7.20492775 11.03187149
0.00032573 -0.00006337 -0.00018928
7.25907235 2.64168230 11.68226544
-0.00010561 0.00059569 -0.00022464
-20.14452885 0.31389495 -14.61101023
-0.00042740 0.00049398 -0.00000253
-0.97886878 -8.33778420 -0.82743667
0.00030183 -0.00001800 -0.00000774
-11.35043738 -12.91435434 2.93796158
-0.00022297 -0.00008909 -0.00016959
-6.78340685 9.32930410 -13.74158517
-0.00015336 0.00049159 -0.00029528
-3.65708549 -16.04246324 -8.43357235
0.00016467 0.00024478 0.00015890
-4.57646318 5.47103511 -3.30453581
0.00028569 0.00003785 -0.00028632
7.96383983 -7.71890073 11.78625225
-0.00008401 0.00034106 0.00060324
20.10622951 -3.86244124 31.21943496
0.00030780 -0.00000333 0.00012394
4.35706757 13.15253693 14.74343227
-0.00006374 0.00046889 -0.00011237
6.13686052 -1.73393986 -3.23062312
-0.00020545 0.00000417 0.00017764
0.63959669 -25.41225607 -0.01651214
0.00039094 -0.00001280 0.00022733
3.93576812 15.31322032 6.29890110
0.00021956 0.00025538 0.00006026
-8.61643898 -6.08791083 -7.80207508
0.00007546 0.00007589 0.00013906
12.55687692 -11.95655585 -3.66421547
0.00021558 0.00018146 0.00023958
10.37498738 -2.53278944 8.24144358
0.00007908 0.00033439 0.00005503
-8.81281356 -5.62028857 9.54255373
-0.00000213 -0.00009337 -0.00007409
-1.20552847 -9.91388700 5.09887527
0.00030827 -0.00017138 -0.00053145
-14.41030107 4.90906294 5.66568647
0.00028535 -0.00021676 0.00007132
24.70286473 5.75306287 -4.19923132
-0.00007475 -0.00013256 0.00041117
-9.14492701 5.72756047 0.43108745
0.00019205 -0.00004927 0.00005435
6.87567914 9.30535635 3.93565012
-0.00030537 0.00016366 0.00021596
-1.97527879 3.34332447 -11.51850108
0.00005104 -0.00004136 -0.00023187
-7.45959136 22.97456944 -8.86141548
0.00017656 -0.00004392 -0.00018903
-11.08078506 2.26339117 -11.88001789
-0.00020972 -0.00018158 -0.00003062
13.14670885 7.01739572 -10.41834035
0.00011991 0.00029860 -0.00012589
-9.05026875 13.16019922 7.06260137
-0.00058064 -0.00010689 0.00004806
-12.36774927 16.25940284 -0.10305579
0.00033586 0.00011553 -0.00043113
-3.28601204 -1.24945942 -3.62205492
-0.00044791 -0.00027519 -0.00038673
-13.11540708 -4.50322606 -4.99711754
-0.00000758 -0.00000923 0.00008730
12.34097168 -1.86526164 2.64253772
0.00018082 -0.00039846 -0.00001371
2.64512326 10.63135241 20.99231561
-0.00004377 -0.00027246 0.00015077
-15.19317800 8.38824545 10.02221057
0.00013876 -0.00013274 0.00004137
-0.40410424 2.85702031 -17.74380014
0.00008190 -0.00050748 0.00044583
4.96250782 -0.85571380 15.39099828
-0.00009441 0.00014790 0.00034927
-5.36142818 -11.50671262 22.66349725
0.00019548 0.00015548 0.00010692
9.68566329 -2.39560251 -10.04330069
-0.00020090 0.00001024 -0.00004115
8.11171036 9.48395032 -1.36638151
0.00027894 0.00003211 -0.00021327
2.14060616 8.23863814 6.93378874
0.00001720 0.00004720 0.00017976
3.98026305 9.52863310 5.01583408
0.00053676 0.00041858 -0.00000320
6.11687491 -9.01456344 -6.30454303
0.00062946 -0.00058262 0.00073431
4.95215134 -7.55964279 -3.85674468
-0.00048490 -0.00018087 0.00002600
1.16481628 -22.84577739 -7.83992470
0.00012912 -0.00004142 0.00060200
-0.50116711 -20.62183888 -6.29190309
0.00041371 0.00027688 -0.00002832
19.70672374 -9.75071966 -5.44632155
0.00012773 -0.00069437 -0.00017484
17.26966558 -10.19905027 -7.04290375
-0.00119121 -0.00044985 -0.00008600
-4.34917892 -0.80544235 -14.55675976
-0.00003856 -0.00070048 0.00073674
-3.85749615 1.29193483 -12.75870881
-0.00008771 -0.00078330 -0.00087933
0.17109485 12.11163222 -9.18412522
-0.00041217 -0.00054071 -0.00100466
-1.62147258 12.83342904 -11.38410720
-0.00040557 -0.00115792 -0.00121295
-6.01947935 -3.45281765 2.28475666
-0.00033703 -0.00086663 -0.00004753
-3.66481267 -5.26759106 1.63008766
-0.00009473 -0.00100257 0.00073316
-3.29865199 -3.99331950 -5.65855060
0.00097074 0.00043801 -0.00000943
-1.57244788 -5.58367637 -7.57099322
-0.00051734 0.00002413 -0.00020072
3.82340145 7.65137017 -10.04537311
-0.00081993 -0.00074218 0.00033954
6.18402104 7.10115877 -8.20708568
0.00017065 0.00015517 -0.00072451
-3.68976448 -6.38400106 13.43786351
0.00050584 0.00044175 0.00009072
-3.61721994 -5.91471576 10.55462002
-0.00026153 -0.00048932 -0.00000258
-6.82448444 14.25912233 1.53211774
0.00046480 0.00001215 0.00103603
-7.36102206 14.76478026 4.41755334
-0.00000486 -0.00062246 0.00027479
3.00848157 -5.64748567 8.70093035
0.00020774 -0.00032539 0.00055973
2.23066594 -2.70607493 9.32666237
-0.00030385 0.00022994 0.00043401
-1.26391654 -12.38268986 -20.92377131
-0.00009121 -0.00046052 0.00054003
0.01017921 -14.32254182 -23.05530256
-0.00051288 0.00005792 0.00025969
8.38261810 -0.49882289 5.52086246
0.00029608 -0.00015043 -0.00142830
6.44349085 0.46151402 3.29985538
0.00063508 -0.00084601 -0.00006142
-15.68844764 3.22867770 -0.74101151
-0.00057562 0.00058959 0.00056990
-16.93851356 0.26391918 -1.27042237
-0.00015720 -0.00041291 -0.00061120
9.12888776 4.08422940 -8.72955667
0.00029240 0.00050435 -0.00018176
9.96707940 4.90562015 -5.87195198
-0.00035875 0.00050707 -0.00023838
-22.80767546 -5.10700682 12.61283032
-0.00129335 0.00009306 -0.00085343
-21.31212166 -6.61410211 14.60818142
0.00023816 0.00086726 0.00051747
-14.34412306 -4.31349429 4.05143262
-0.00024858 -0.00106063 -0.00002869
-14.50598283 -6.56257600 2.23804666
0.00017959 0.00019819 -0.00034686
-11.83254727 -18.17245077 -25.38241624
-0.00109202 0.00016623 -0.00003018
-14.32523735 -16.90823827 -25.59910893
-0.00140357 0.00035727 -0.00076430
16.28714815 -0.97933417 -2.66790971
0.00053689 -0.00020665 -0.00056401
14.33807666 0.14969252 -4.54057510
0.00030914 -0.00064317 -0.00024446
5.36192322 -6.22631490 1.15152749
-0.00060966 -0.00073397 -0.00007969
2.85028107 -5.02686715 0.22453125
0.00028392 0.00055559 0.00035029
-15.01514101 11.40388652 8.75805092
-0.00100536 0.00023944 -0.00014102
-13.74114699 13.73891650 7.33257280
0.00056118 -0.00064121 0.00043332
3.76317755 2.55678116 0.67196751
-0.00004470 -0.00107596 -0.00125433
2.38063393 4.22844040 2.48606256
0.00006763 0.00012668 -0.00087523
-3.35462634 7.20998816 -19.60875215
0.00022472 -0.00151306 0.00002022
-5.95544586 5.69689970 -19.74115161
0.00051051 0.00053021 -0.00087216
11.90064046 3.49517017 5.48659855
-0.00030991 0.00093222 0.00107141
13.12490608 2.40556911 8.02743563
-0.00062248 -0.00031578 -0.00059075
0.64201485 5.92609313 11.48632104
-0.00060935 -0.00038272 -0.00058925
1.05628577 8.84714696 10.99000029
-0.00033122 -0.00016234 -0.00008637
6.68177058 3.79574519 10.40702868
0.00067321 0.00084443 -0.00022343
5.86052413 1.48688448 11.87870072
-0.00020373 0.00058728 0.00018460
-21.51090177 1.01512084 -15.57944521
-0.00040619 0.00096433 0.00014026
-18.79762462 0.24136769 -15.79095899
-0.00007269 0.00026177 0.00037186
-2.59302792 -9.46291948 -0.70574900
-0.00107778 0.00005819 0.00015961
0.02388431 -9.00443742 0.54242690
-0.00014057 0.00037562 -0.00051654
-11.05656128 -12.49528331 4.72949865
0.00051320 0.00030652 -0.00114059
-10.31334236 -11.83020951 1.84001641
-0.00054441 -0.00039780 0.00048041
-6.17650931 8.49299031 -15.22184170
0.00024862 0.00014317 -0.00015925
-8.15213863 8.23793821 -12.92821174
-0.00077269 -0.00053122 0.00028631
-5.54616361 -15.67629434 -8.51065206
0.00111951 0.00104754 -0.00049805
-2.70430602 -14.46749134 -8.62101110
0.00022735 0.00043421 -0.00073822
-4.77485008 5.77541841 -5.20307726
0.00047139 0.00056618 -0.00008711
-4.91127415 3.63678263 -2.97560315
-0.00018865 -0.00044906 -0.00060931
8.15506793 -8.29150018 10.04203386
0.00043520 -0.00076475 -0.00007706
7.59566436 -5.94682191 11.53096063
-0.00120222 0.00055273 -0.00025309
19.91722591 -3.82787787 29.38358558
-0.00100274 -0.00044934 0.00043569
21.86847104 -4.34948483 31.55130310
0.00020822 0.00004177 0.00011708
4.50715355 11.20146876 14.67006542
-0.00052285 0.00053291 -0.00000772
5.52320533 13.63457997 13.38494482
-0.00066457 -0.00086487 -0.00035512
5.33085895 -3.32801389 -2.87758727
0.00095189 -0.00002373 -0.00108474
5.07370632 -1.03927931 -4.71918904
0.00006899 0.00036874 0.00085075
-0.82625501 -25.54176675 1.23701717
0.00034425 0.00005706 0.00002433
1.53690985 -23.87460098 0.52019608
-0.00012701 0.00101116 0.00036193
4.54649252 16.56933256 5.04732450
0.00031016 -0.00030088 -0.00026172
5.41111069 14.17572657 6.19396525
-0.00014735 -0.00090883 0.00082618
-7.25403185 -5.69388098 -6.60116593
0.00049969 0.00065014 -0.00054995
-10.04668876 -5.20315311 -7.05925675
-0.00111599 -0.00013500 -0.00076115
12.02780359 -10.70600357 -4.92015508
0.00032420 -0.00037320 0.00052382
12.89895723 -13.38320100 -4.92421372
0.00047340 -0.00120736 -0.00027944
11.63318126 -4.05896049 8.10559911
-0.00016599 -0.00053436 0.00076762
11.46146977 -1.13923905 7.59506257
-0.00050603 0.00079701 -0.00038928
-8.97621718 -5.63777019 11.42672605
0.00006946 -0.00088819 0.00089336
-7.12529479 -4.91569717 9.22578771
0.00044064 0.00034786 0.00131161
0.53746810 -9.31729997 5.42659191
0.00107649 0.00076657 0.00030509
-0.98152710 -11.48734646 6.06467194
0.00004462 0.00062957 0.00050122
-14.73206245 6.42000427 4.63001450
-0.00057180 -0.00007752 0.00035353
-15.51080773 3.54746343 5.21796815
-0.00077833 0.00039602 0.00073670
25.97766128 5.80078216 -5.59460463
0.00027055 0.00055235 0.00074289
25.47455245 4.72946249 -2.79498028
0.00007289 -0.00025590 0.00000145
-8.92236686 7.41602372 1.02356163
-0.00072674 -0.00009893 -0.00046328
-7.55960520 5.42454929 -0.58542502
0.00022652 -0.00048667 -0.00053280
7.62480273 9.28515416 2.26544812
-0.00031992 -0.00064183 0.00019166
7.63660366 10.95663244 4.72861493
-0.00010853 0.00026109 0.00024353
-3.14710300 4.53829740 -10.81369299
-0.00064054 0.00052783 -0.00115268
-1.59587535 2.46770033 -9.97235630
-0.00009417 -0.00019004 0.00062003
-7.07981045 22.90428106 -10.74761293
-0.00053773 -0.00083331 -0.00005727
-7.49422794 21.17173160 -8.30132436
-0.00101817 -0.00007780 0.00038471
-9.94553330 1.12907083 -11.05812088
-0.00118930 0.00041218 0.00015933
-12.94432278 1.94681982 -11.81750512
-0.00040586 0.00032445 -0.00017959
13.15610675 5.09914318 -10.78065727
0.00022836 0.00011091 0.00087627
12.09023977 6.92358753 -9.00114169
-0.00034395 0.00043093 0.00014002
-9.20619010 14.72037371 8.23560826
-0.00008485 0.00040637 0.00066643
-7.94362158 12.03357289 7.92165054
-0.00061855 -0.00068155 -0.00083006
-10.53380858 16.30961459 0.38750985
-0.00013651 0.00094482 -0.00057550
-12.55650672 17.05677040 -1.71830746
0.00085611 0.00048752 -0.00008046
-1.91840310 -1.97468880 -2.75927690
0.00025421 0.00102397 0.00046497
-2.53290445 -0.42602834 -5.16152298
-0.00093952 0.00034156 0.00118626
-14.74018746 -5.49392873 -5.34709807
-0.00039853 0.00046532 0.00042118
-13.77370014 -2.99816152 -4.18854084
-0.00007645 0.00041749 -0.00093522
13.38424611 -0.72928530 3.66021884
-0.00012406 -0.00014854 -0.00064317
12.88767909 -1.61021364 0.90370858
-0.00047865 -0.00128290 -0.00042553
1.69473302 9.11656060 20.25086600
-0.00024265 -0.00005186 -0.00011165
1.75869606 12.26357367 20.55412740
-0.00015845 -0.00105500 -0.00036211
-13.48676527 7.95736597 10.56816694
-0.00107001 0.00020783 -0.00017123
-15.58080962 7.54376108 8.44161606
0.00007784 -0.00039319 -0.00038322
-2.20815685 3.21809234 -17.73604250
0.00046234 0.00082566 -0.00036732
-0.18959760 2.47893891 -19.51551989
-0.00009229 0.00101433 0.00081939
3.92645451 -2.34992104 14.91156039
-0.00060466 0.00002311 0.00017632
6.78674765 -1.35605898 15.17983746
0.00015298 -0.00087232 0.00080415
-4.22154626 -12.73470965 23.46157279
0.00001997 0.00015237 0.00028287
-5.32074595 -11.78860689 20.76311925
0.00041781 0.00031816 -0.00040341
10.27154968 -4.08776018 -9.32629307
0.00025357 0.00019939 -0.00147016
9.90735816 -2.32422337 -11.94806167
-0.00061848 0.00010810 0.00094982
6.47137369 10.31007615 -1.91814771
0.00015315 0.00023344 0.00122043
9.51463387 10.41681360 -2.19718248
0.00049871 0.00046766 -0.00006089