First atomset in PBE400 file s0030/md085.r
0.39513531 10.01748871 8.58214520
-0.00012030 -0.00006527 -0.00017285
3.68207167 5.07909947 11.60934888
-0.00003987 0.00038282 0.00006755
8.66096274 9.49350042 -17.63080883
-0.00019472 -0.00004770 0.00008329
15.75105256 -5.11439766 0.57953425
-0.00006879 0.00011089 0.00029915
4.06567931 10.51840776 -34.62758348
-0.00015344 -0.00004105 -0.00005510
-1.59219042 12.89084470 4.49590479
-0.00030724 -0.00006874 -0.00024965
-13.01174841 16.58831419 2.37167818
0.00013386 -0.00039890 -0.00025862
6.23389816 -7.93182762 11.40135096
0.00000363 0.00042092 -0.00048185
-21.31432135 6.33190820 18.72057990
-0.00002542 -0.00003555 0.00006144
-6.92559882 -0.83491521 -2.63485253
-0.00011424 0.00026491 0.00019556
-8.25781339 3.42376938 2.44510943
0.00006715 0.00005759 -0.00020507
-10.98035370 21.03730164 17.75672866
0.00040784 -0.00023669 -0.00004241
-10.66870287 14.32339841 -8.16976734
-0.00025900 -0.00014510 0.00025774
-12.27454887 16.99688005 -11.80990225
-0.00009611 -0.00015806 0.00018992
15.14486835 2.29262293 -8.67927459
-0.00007494 -0.00006457 -0.00020401
-35.54156681 22.43321045 11.87967864
0.00000872 0.00015593 0.00001435
-17.13728096 4.88618564 21.92402672
0.00008190 0.00033651 0.00009005
9.39059531 -12.02885444 0.54963512
0.00023790 -0.00023078 0.00017892
-10.57428854 16.11832947 -3.54508511
0.00011228 0.00025070 0.00016181
13.27727110 -29.26407199 -16.27079410
-0.00006717 -0.00047543 -0.00020579
26.48741681 3.07093705 -16.21733962
-0.00012351 0.00022485 0.00020339
18.38936781 -16.49462830 -20.54115587
-0.00023740 0.00007438 0.00001410
7.18297583 1.30892635 -10.12240057
0.00013559 0.00031236 -0.00013941
-3.26076530 6.00644583 7.19581228
0.00009622 -0.00015274 0.00016135
21.26698987 6.38319373 -24.89065899
0.00042480 0.00003066 0.00015940
5.16198807 9.15428382 0.32904616
0.00038425 0.00003802 0.00021164
20.95147051 2.91912459 -6.65464998
0.00000378 -0.00008761 -0.00007548
-19.34317434 7.77779380 4.93099291
0.00033734 0.00034932 -0.00023133
-4.59302954 0.37029033 3.09850762
0.00032191 -0.00001036 -0.00010852
-12.77756296 2.69090262 -23.29813402
0.00018216 0.00033645 0.00036028
-1.16724452 -22.56379239 -1.37806114
0.00020802 0.00009313 0.00020709
17.66909127 -8.65808429 -16.11060994
-0.00038678 0.00001430 -0.00020090
-15.36218749 -25.35406126 0.90597365
-0.00013230 0.00019604 0.00001079
-6.93614480 23.34537713 9.33300751
-0.00031979 -0.00012000 -0.00047985
12.77574473 -13.96485094 -2.91085618
-0.00051743 -0.00008548 -0.00043239
-8.47763933 11.66031924 3.06800736
-0.00009333 0.00017839 -0.00007230
8.64154088 1.50881453 -5.12891840
-0.00017300 -0.00040770 -0.00009404
-4.95410963 -8.42335778 12.92144939
-0.00006977 -0.00043689 -0.00014223
-14.48502158 -23.28403724 7.03799447
0.00024329 -0.00021663 0.00004961
14.49507090 -19.43462467 -4.08614497
0.00002516 -0.00006835 0.00003690
8.93762988 7.46904099 -9.19081129
-0.00009215 -0.00011553 -0.00000050
-0.29437499 -11.17190954 14.42750382
0.00032306 -0.00002417 -0.00011005
-2.48315933 20.68469344 -13.06408029
-0.00010115 0.00004978 -0.00009524
9.32846087 -12.08534497 -6.49983213
0.00010199 0.00009920 0.00001119
-0.26344675 -12.85737610 -0.29470193
-0.00045339 0.00013649 0.00009498
-3.74475539 8.52475373 -8.65868602
-0.00054381 -0.00018827 -0.00019895
-6.31422419 -3.97381752 -8.02714345
-0.00010761 -0.00014395 0.00009783
4.35094291 -1.29062173 -19.05702616
0.00019286 0.00007326 0.00048950
4.16470477 -8.12241059 -22.15368546
-0.00001746 0.00017410 0.00020008
-0.94730433 -1.84878164 14.88550244
-0.00010016 0.00024836 -0.00019213
4.02230600 -2.73623759 13.94879834
0.00020064 0.00003854 -0.00007668
-1.26013138 0.80907791 30.60174248
0.00014569 -0.00000626 0.00006299
4.35510179 -5.02248264 -2.73778304
-0.00006135 -0.00005806 0.00028717
-22.39979740 -7.47275286 33.82108590
0.00012964 0.00010557 -0.00010370
-29.95428444 -11.78152012 17.57815303
0.00023812 0.00010323 0.00001192
-2.82869977 -4.22698088 19.28774403
-0.00021915 -0.00002786 0.00005326
1.22982918 17.12607827 -18.28216750
0.00017450 -0.00038622 -0.00013056
27.14489723 -0.09274405 21.65043577
-0.00007528 0.00014127 0.00013155
20.36916562 -4.11710903 25.53586752
0.00008262 0.00002072 0.00009222
22.94627451 -9.40943554 -4.12228066
-0.00023125 0.00016596 -0.00003196
11.82020648 -18.85854002 -17.32205776
0.00006764 -0.00010843 0.00022042
-34.31893340 -14.29340777 11.01491123
-0.00005735 -0.00002160 0.00017172
-6.59914297 6.29066342 11.39917876
0.00009096 0.00013312 -0.00020158
-18.35003465 -8.39645580 17.32793069
0.00021930 0.00009631 -0.00038909
0.09808589 11.72269638 7.87912959
-0.00019141 -0.00015983 -0.00004881
-1.25043418 8.97866877 8.55902696
0.00040238 0.00042769 0.00103190
3.67643532 6.53820397 12.69122098
0.00021606 -0.00046091 0.00062630
5.00128965 3.83527193 12.28267006
-0.00073221 -0.00048966 -0.00039612
9.09053531 10.11305301 -19.37320509
0.00054444 -0.00024444 0.00045290
9.65659378 7.94883649 -17.44194361
-0.00034681 -0.00017643 -0.00001737
15.62640923 -6.19898220 -0.91614001
0.00041475 0.00022411 0.00095918
14.18518449 -5.11506929 1.65503820
-0.00112247 -0.00010633 0.00051334
3.48375268 9.83562737 -36.27266162
0.00017189 0.00118514 -0.00019425
2.48097901 11.02528381 -33.91802882
0.00115228 -0.00014482 0.00064971
-0.84041994 14.45496892 4.42872053
0.00068530 -0.00002345 0.00079267
-1.54742144 12.21234335 2.73461661
0.00024596 0.00015824 -0.00066726
-13.38213199 14.92052640 1.67794479
-0.00067820 -0.00125066 0.00042955
-12.17603803 16.47576303 4.02967187
-0.00027543 -0.00037803 -0.00092520
5.77069820 -7.30420752 13.10178914
0.00086209 0.00028309 0.00019900
6.21690299 -9.75752695 11.54327585
0.00027956 -0.00086492 0.00089157
-22.25218115 5.13184206 17.62252760
0.00033943 -0.00020381 0.00014544
-21.83068691 5.79042965 20.40732595
0.00017431 -0.00059556 0.00002730
-8.07199383 -1.00195408 -4.13682802
0.00028516 -0.00023073 0.00046096
-7.08046213 -2.21669184 -1.26953661
-0.00108880 -0.00034103 -0.00027347
-9.72539734 3.36268665 3.73122973
0.00078139 0.00059448 -0.00028659
-6.90597844 2.12180573 2.60174718
0.00038387 -0.00097355 -0.00042092
-11.25307043 19.65500916 18.79442741
-0.00038636 0.00084506 0.00008708
-12.48448320 22.12616103 18.04761198
0.00000122 0.00003940 0.00090236
-12.05605689 12.99493267 -7.47686279
-0.00073551 0.00038577 -0.00082302
-9.17057489 13.22712405 -8.37364581
0.00042521 -0.00078619 -0.00088854
-14.13597114 16.54838668 -11.72879738
0.00119046 0.00088878 0.00043570
-11.51781099 15.84339641 -10.50101476
-0.00036272 0.00029307 0.00002256
13.94774917 1.15437740 -9.51996231
0.00003145 0.00036525 0.00001675
15.65952061 3.55813094 -10.11755006
-0.00021034 -0.00001049 0.00090838
-37.09084798 23.32897046 12.39014130
0.00013067 0.00023754 -0.00014834
-35.71882435 20.56790696 11.87701906
0.00003924 0.00028489 -0.00098079
-15.50433794 3.79575658 21.94669165
0.00001152 0.00120864 0.00036893
-18.17475441 4.35936269 20.48057494
-0.00025309 -0.00014735 -0.00013264
7.68792310 -12.83481425 -0.00094443
-0.00021714 0.00059959 0.00006667
10.74158701 -12.80327000 -0.43269485
0.00120553 -0.00031468 -0.00031928
-10.81966504 14.88007314 -2.33458803
0.00037021 -0.00004676 -0.00025947
-9.78083457 15.46521962 -5.13327327
-0.00049800 0.00011120 0.00044344
14.94867027 -30.04893718 -16.26120416
-0.00010249 0.00002337 -0.00112935
12.82765730 -29.70385969 -14.51376785
0.00014417 -0.00066183 -0.00023342
26.53061085 3.76224726 -14.42744445
0.00060983 -0.00064677 -0.00039571
26.83944509 4.56464916 -17.41679567
-0.00005385 -0.00002915 0.00029907
16.85349530 -17.89537318 -20.72249878
0.00025359 -0.00097860 0.00075088
17.35327571 -15.09437964 -20.15869304
-0.00035873 -0.00066170 -0.00019571
5.79282204 0.10671573 -9.59648097
0.00068277 -0.00055972 0.00015533
7.63537034 1.65485209 -8.29640653
-0.00109572 -0.00085275 0.00104019
-2.66709141 4.26101297 7.41889896
-0.00050727 -0.00057500 0.00092750
-4.17900282 5.97918980 5.51606939
0.00018364 -0.00023360 -0.00003404
21.61687534 4.60049948 -24.75935280
0.00014340 0.00021467 -0.00077041
20.02247823 6.88720591 -23.46108851
0.00039906 -0.00124567 0.00036526
5.78233473 7.69078271 -0.46447676
0.00116911 0.00019436 -0.00055573
4.29716492 8.49762207 1.80961000
-0.00069256 0.00038687 0.00050929
19.13338155 2.41447283 -6.50312750
0.00040119 -0.00025111 0.00012147
21.48288881 1.52711871 -7.63369915
0.00110079 0.00026353 0.00083496
-20.38537223 8.70255757 6.08958736
0.00059194 -0.00015398 0.00097382
-17.54418228 8.11087929 5.16555275
0.00002765 -0.00020772 0.00040348
-3.58940065 0.78049081 4.58880849
0.00026364 0.00106111 0.00029148
-4.27834876 -1.40933115 2.64992544
-0.00027012 0.00013780 -0.00088856
-13.07408786 1.04213641 -22.75398858
0.00017169 0.00016133 0.00021972
-11.10181495 2.99210938 -23.09673330
-0.00018068 0.00102945 -0.00082743
-2.16972541 -22.31574688 -2.96006405
-0.00074227 0.00016482 0.00058954
-2.34498016 -22.93683758 0.07715056
-0.00102261 -0.00100450 -0.00033281
19.16575129 -9.16504679 -17.16637333
-0.00043440 0.00003026 -0.00156432
18.16713039 -9.12447380 -14.27288570
0.00023868 -0.00002529 -0.00037845
-15.18511222 -27.07805967 1.29727855
-0.00050131 -0.00063772 0.00112754
-16.53812821 -25.00356639 2.31909610
-0.00039307 -0.00047811 -0.00047094
-8.78300461 22.73527658 9.64322063
0.00067787 0.00037860 -0.00017418
-6.65398854 23.55569612 7.50898894
0.00017290 0.00017370 0.00047602
11.45453068 -13.25870992 -4.15839054
0.00003767 -0.00056000 -0.00012525
12.98389221 -15.80394990 -3.40652115
0.00017336 0.00012455 0.00032304
-10.34931394 11.48319518 3.11512652
0.00068921 0.00056862 0.00049635
-8.06256292 12.55730388 4.58320466
0.00083993 0.00030059 0.00145140
7.38819570 0.47300686 -4.24317900
0.00068939 -0.00034133 0.00007958
9.84883619 2.11114987 -3.71526034
0.00020909 -0.00064398 0.00031875
-3.37877969 -9.23212157 13.55869410
0.00010733 0.00090542 0.00055028
-5.34424842 -6.91752325 13.95922545
-0.00075940 -0.00081265 -0.00015298
-15.47910171 -24.50502567 6.06282895
0.00080824 0.00100361 0.00021050
-14.07799703 -24.26646953 8.57737708
0.00093030 -0.00008419 -0.00018161
15.50395093 -20.66284638 -2.96851127
0.00092898 0.00024104 -0.00110181
14.53810903 -20.15881519 -5.72347454
-0.00091469 -0.00073895 -0.00011044
9.66161941 5.98009921 -8.41993102
-0.00002631 0.00026022 0.00052207
10.12305349 8.00517250 -10.58606263
0.00012661 -0.00015484 0.00007189
-1.21889219 -12.67487941 14.47422638
0.00092476 0.00065870 -0.00020675
-0.33148325 -10.59983660 16.20588819
-0.00004232 -0.00093330 -0.00081224
-2.42908971 19.12109629 -14.06684340
-0.00027675 -0.00102913 -0.00071418
-4.26202606 21.28844121 -13.02494949
0.00087110 0.00004521 -0.00077873
9.03179070 -13.86795362 -7.47679205
-0.00047216 -0.00051153 0.00044358
7.64721632 -11.42087620 -5.87425555
-0.00015055 0.00048414 0.00074893
-0.61594588 -14.73124084 -0.46977969
-0.00112803 0.00010739 -0.00001042
1.57409413 -12.78313786 -0.76680099
-0.00093886 0.00028589 -0.00014011
-3.31605673 6.96187099 -7.78307400
-0.00069962 0.00085404 -0.00001124
-5.23894678 9.23941931 -7.64881188
-0.00021820 0.00049236 -0.00046108
-6.14075920 -2.24247189 -8.67163071
0.00029060 -0.00029799 -0.00012978
-7.88978921 -3.84014062 -7.05640392
0.00052840 0.00004854 0.00041966
4.15965866 0.23095846 -17.85656470
-0.00062489 -0.00046836 -0.00002967
3.14004300 -2.36569548 -18.17438929
0.00091188 -0.00117649 0.00002961
5.93382745 -8.36128474 -22.56545602
0.00055677 0.00040313 -0.00047055
4.06495796 -10.23047854 -21.94390701
-0.00008234 0.00069295 -0.00011839
-1.23714340 -2.65790121 13.28460591
-0.00059485 0.00100984 0.00125195
-1.34120630 -3.30818165 16.24814780
-0.00113742 0.00012210 0.00021399
4.34614002 -3.94621056 15.30037444
-0.00096433 -0.00039918 -0.00068984
2.20835704 -2.22003762 14.40101833
0.00017606 0.00012367 0.00028632
-1.03387379 -0.54313604 31.81239959
-0.00132753 -0.00083376 -0.00005600
0.10561412 2.04711945 30.80378543
-0.00039939 0.00023010 -0.00031470
3.66212648 -5.69247785 -0.99720500
-0.00044078 0.00025288 -0.00004033
4.22553589 -3.22674609 -2.51334832
-0.00040434 0.00108672 -0.00003152
-23.07744239 -8.91044493 34.69735742
-0.00105832 -0.00003448 0.00020139
-20.47863637 -7.71949621 34.33246035
-0.00003316 -0.00090222 -0.00133818
-31.33417687 -12.43135373 18.87546283
-0.00103522 0.00049736 0.00042325
-28.91738683 -10.37145105 18.28503829
0.00016451 -0.00010765 0.00015864
-4.25654786 -3.23593632 18.94159928
0.00010289 -0.00032625 -0.00010380
-2.02166269 -3.38080706 20.63033482
-0.00015704 -0.00008306 0.00100081
2.72641334 16.41972065 -19.20735583
0.00026860 0.00130112 0.00039038
1.16684979 16.23506755 -16.81933337
0.00066950 0.00005822 0.00047939
25.09154199 0.08552713 21.86160147
0.00045237 -0.00076352 0.00024000
27.78825497 0.19147110 23.35114212
0.00015698 -0.00058564 -0.00010879
19.05681253 -5.32918409 26.31912736
0.00052012 0.00035069 -0.00040808
21.89970387 -4.67114472 26.45266603
0.00049901 0.00012699 -0.00022316
22.58726198 -10.20510524 -2.45984977
-0.00074989 0.00065501 -0.00102104
21.58765560 -8.10291672 -4.24123516
-0.00055534 0.00029103 -0.00060754
12.76131080 -18.98023937 -15.80783312
0.00008337 0.00081783 0.00029532
10.46814984 -20.12324994 -16.84061547
-0.00075440 -0.00074132 -0.00002673
-32.81690495 -15.27427107 11.04542793
0.00002711 -0.00090425 -0.00050763
-33.83259301 -12.51577467 11.16207964
0.00056249 -0.00059657 -0.00031128
-5.98310365 6.25119526 9.70601713
0.00007589 -0.00058954 -0.00048784
-5.42443646 6.85546044 12.66045437
0.00024737 -0.00085042 0.00019110
-18.67810930 -6.93780473 18.62176063
-0.00064858 0.00036290 -0.00049890
-19.76071759 -9.58516347 17.64164435
0.00084253 -0.00068882 0.00026794