First atomset in PBE400 file s0009/md065.r
20.32538308 21.69261228 18.44234263
-0.00014340 0.00037338 -0.00018074
-4.21054025 -7.98358527 -25.25050513
0.00024371 -0.00024606 0.00018460
0.85016930 -13.65749343 3.68086227
0.00019940 0.00012048 -0.00000359
-19.01989227 1.85266313 -5.96816311
0.00020470 0.00003786 0.00029383
-4.12376668 -11.96127729 1.99038814
-0.00000245 0.00000110 -0.00007147
12.59199223 5.93411749 -15.92916338
-0.00004226 0.00040111 0.00015018
-9.08114946 -18.26576595 21.45071905
0.00011843 -0.00021379 0.00001187
-2.47588830 5.45042899 -9.66820385
-0.00041954 -0.00001373 0.00030703
0.39790402 -0.39111697 14.91721648
0.00009004 -0.00000724 0.00009526
10.91571724 12.23658296 -8.75206373
-0.00009588 0.00034993 -0.00013938
-10.92638610 18.55257592 1.02569730
0.00003858 -0.00007341 0.00013008
-22.17225439 1.23635337 -14.75529416
-0.00006270 -0.00012064 0.00032869
-5.43736681 26.57316343 -5.79250944
-0.00005776 0.00001629 0.00030168
13.42631013 -1.62881425 -2.80610871
0.00043648 0.00016921 -0.00004673
-1.13763039 5.18226521 -1.19751082
0.00027506 -0.00004001 0.00010603
5.05212368 0.72220396 25.33677716
0.00017474 0.00012641 -0.00004171
-1.04147655 12.77823258 18.41331481
-0.00022433 -0.00008248 -0.00038659
-15.53035967 0.21334380 -9.59743653
0.00030356 0.00014582 0.00020994
-2.95742667 -27.09589124 5.03713983
-0.00019589 0.00003304 0.00025856
11.00548537 -26.39647306 -7.94304961
0.00008439 0.00007551 0.00020618
-14.93343363 -19.67376411 -0.24858517
-0.00017862 0.00005500 0.00017530
1.50887754 15.66862225 -0.10455899
-0.00009995 0.00002653 0.00007181
3.31559620 12.82760891 7.53337734
0.00023250 -0.00021863 -0.00006274
4.48187646 -6.58800018 4.45227374
-0.00007624 0.00021209 -0.00012163
24.87854610 -2.66097339 -0.43285695
0.00028183 0.00032435 0.00037623
1.41340809 12.53401529 12.58791758
0.00021070 -0.00018753 -0.00004733
4.47391782 9.26540578 -7.52745674
-0.00024762 -0.00015389 -0.00001504
0.98063681 -19.26047996 4.18936368
-0.00029226 0.00005463 0.00001381
-3.96664249 16.63113955 -12.20717718
-0.00015955 -0.00001205 0.00009720
-3.19140024 24.94584208 -12.63114846
0.00006103 -0.00015690 -0.00026996
7.13983587 -14.30396306 1.43406130
-0.00004632 -0.00003232 -0.00029513
16.06852634 13.77648665 14.63597768
0.00046776 0.00019853 -0.00006964
6.24500464 -16.16704145 7.73239235
0.00015122 -0.00018476 0.00011968
-14.38398776 -16.05193430 -7.77421435
-0.00008110 0.00000742 -0.00007898
1.35633856 7.58127231 -13.60007245
-0.00006626 -0.00015674 -0.00025461
-9.45309224 -13.33849832 0.73426409
0.00007431 0.00009351 0.00024414
11.80254289 -12.74527639 5.91898676
0.00008787 0.00022287 -0.00024962
1.62571629 -3.78446974 7.82858248
-0.00010221 -0.00002916 0.00000523
5.23414351 -3.30259500 11.66440011
-0.00035483 0.00035806 -0.00050828
2.39554694 9.99689666 21.64493791
0.00004538 -0.00002114 0.00019222
-15.09233295 -2.97804699 3.86097178
-0.00022983 -0.00024402 0.00001656
7.37638225 -1.12935748 -3.11530419
0.00008824 -0.00019101 -0.00009654
10.96308924 13.94681371 -0.52865270
-0.00003882 -0.00032591 0.00024314
-6.34640714 16.79891842 2.35292761
-0.00041422 0.00001756 0.00011868
11.30362567 1.90832181 3.23943154
-0.00049432 0.00008593 -0.00023333
4.57357670 -5.73442936 -4.44885335
-0.00028834 -0.00033271 0.00007168
-14.23020871 -8.17794988 -5.13818001
0.00018844 0.00004499 -0.00034197
9.12291245 -5.85021943 -14.77378348
-0.00027308 -0.00040798 0.00046216
-7.93101702 -20.71077099 -13.75630389
-0.00000129 0.00053155 0.00007063
-7.72809174 11.52619306 -14.39667463
0.00007334 -0.00017556 0.00035332
-14.89092613 12.60633121 9.38525833
-0.00005174 0.00018630 0.00013712
-27.58412185 10.00373376 -10.23222853
0.00041447 -0.00001936 -0.00001212
-3.57506460 14.17436305 -16.67128210
-0.00007084 -0.00016156 -0.00031194
1.70679434 -5.62721159 -8.92873982
0.00015953 -0.00020097 0.00018063
16.11927609 -22.32090229 0.97009963
0.00012809 -0.00025665 0.00002009
13.44661490 18.29395424 -11.95293684
0.00015300 0.00005845 0.00009561
-13.27608610 4.00319621 -4.81115407
-0.00051894 -0.00009702 0.00000848
-13.78798720 4.79349157 11.60677585
-0.00028087 0.00023480 -0.00008518
-3.84076507 7.71857299 8.38719587
0.00015016 -0.00006697 -0.00017956
0.91068883 -17.72650422 17.49019285
-0.00035780 -0.00025726 0.00016216
21.05192462 0.64702767 1.35620600
-0.00009992 -0.00021821 -0.00030347
14.06396835 2.01330117 -8.55216874
0.00011853 -0.00030885 -0.00030520
-6.48122371 -5.51223839 -5.62794677
0.00028988 0.00030700 -0.00042904
15.93881165 -2.92142065 7.69796321
-0.00006365 -0.00014532 0.00023968
19.32847030 20.22080598 17.79752852
0.00049865 -0.00060279 0.00085996
21.50110742 20.94564633 19.54719784
-0.00063269 0.00105890 0.00127539
-2.40693919 -7.73328079 -24.58635760
0.00097890 -0.00065136 -0.00016498
-5.17931392 -7.24355554 -23.60987895
-0.00021355 -0.00114797 0.00018564
1.80104901 -13.65523017 1.99158444
-0.00056002 0.00106649 -0.00069817
0.81743090 -15.47580042 4.16607973
0.00033378 0.00006908 0.00129475
-17.71903914 2.09375236 -7.30130995
-0.00021170 -0.00092164 0.00065635
-20.34820611 0.98556313 -6.86181358
-0.00077849 -0.00082800 -0.00075706
-2.48637751 -12.92211796 2.32903761
0.00111988 0.00002414 0.00013745
-3.48376860 -10.76371403 0.55062446
0.00004613 -0.00015551 -0.00042337
14.21055492 5.40501962 -14.88552607
-0.00081857 0.00033857 -0.00026092
12.54540950 4.67536420 -17.24585447
0.00043682 0.00018114 0.00008244
-9.11095383 -16.42987547 21.82235304
0.00039707 0.00009946 0.00027143
-7.66869068 -18.74594584 20.38493961
0.00186683 -0.00042321 0.00071887
-1.96703113 4.54542744 -11.24350337
0.00193202 0.00115285 -0.00105584
-3.33155526 7.06199526 -10.21127904
-0.00015398 0.00047880 -0.00007307
0.96125597 -2.07542043 14.60818364
0.00044320 -0.00050482 -0.00032841
-1.04619465 -0.48726993 16.24073252
0.00034667 0.00090258 0.00060772
12.73636843 12.18021770 -9.01559838
0.00049487 -0.00096361 0.00170550
10.50864702 12.86089421 -10.41828786
-0.00020260 -0.00058354 -0.00014301
-11.08015569 19.47917329 -0.72488498
-0.00024432 -0.00028771 0.00010835
-11.53280281 16.81333639 0.77994965
-0.00120298 0.00145756 -0.00009792
-20.85097186 2.08172295 -13.64207373
-0.00024750 0.00037610 -0.00101103
-21.66197556 -0.58145515 -14.51617907
-0.00064690 0.00045447 -0.00027226
-4.14316625 27.56225211 -6.84903632
-0.00041671 0.00070483 0.00019029
-4.67677152 24.97928425 -5.19748183
-0.00007667 -0.00023431 -0.00042707
13.58610064 -1.21969094 -4.60313915
-0.00016636 0.00040645 -0.00028864
14.68044325 -0.82690906 -1.66698721
0.00007583 0.00017043 0.00044580
-0.42008168 5.32670415 -2.90521758
-0.00054569 -0.00090169 -0.00083724
0.12864122 6.00429094 -0.31266187
0.00018988 0.00044039 0.00030473
3.75679176 1.89716307 25.61381687
0.00058058 0.00036416 -0.00086773
6.35326570 1.43448817 24.34242908
0.00102491 0.00053584 -0.00051449
-2.28159660 14.01353732 18.82883539
0.00067039 -0.00029368 0.00093271
-2.06285680 11.25871975 17.72863085
-0.00205097 -0.00142527 0.00082010
-14.09702262 -0.77954346 -8.76350723
-0.00015886 0.00032641 -0.00128356
-14.75613773 1.56271665 -10.61238600
-0.00009539 -0.00045659 -0.00050645
-2.67159384 -25.48656215 4.23853993
0.00076500 -0.00012696 0.00036236
-1.42860269 -27.13435359 6.21297122
0.00059534 0.00033845 -0.00053331
11.75498637 -27.43160483 -9.29807158
-0.00039066 0.00099053 0.00006067
11.06154760 -27.61460585 -6.49028510
-0.00011050 0.00146194 -0.00113503
-15.33208447 -18.02057646 0.48981457
0.00081345 -0.00058606 0.00018977
-15.06400439 -19.80486849 -2.10649337
0.00001122 0.00036210 -0.00126644
2.91984171 15.39935244 1.10141311
0.00086064 0.00022701 -0.00032771
1.38247093 17.48332813 -0.02108646
0.00002704 -0.00044189 -0.00012641
3.02496713 11.70091113 6.10115146
0.00049395 -0.00016861 -0.00082036
5.07476902 12.46165412 8.24821601
0.00079527 0.00011358 0.00069140
6.34839959 -6.01169155 4.72037904
0.00101910 0.00011720 -0.00118462
3.94821338 -7.50744355 6.01853288
-0.00023544 -0.00068181 0.00014107
26.11940911 -1.61829058 0.38283404
-0.00002188 0.00031193 0.00002942
23.30477229 -1.52947102 -0.22962987
-0.00026253 -0.00027011 -0.00029247
2.26829989 12.68220791 10.90619878
0.00105333 -0.00016918 -0.00083705
1.50766985 14.24378568 13.34682070
-0.00084503 -0.00052021 -0.00040426
3.88141100 10.50363443 -8.65562393
-0.00030571 -0.00023849 0.00023994
3.15579770 8.01685120 -7.18534766
-0.00051832 -0.00014175 0.00078761
-0.72861148 -20.08242793 3.56544649
-0.00018870 0.00049458 -0.00098968
1.43113867 -20.23726455 5.69630597
0.00054930 0.00013262 0.00044809
-3.38375629 15.81558372 -13.88088012
-0.00023342 0.00110592 -0.00038097
-2.35498110 17.09776066 -11.34903080
-0.00008599 0.00079596 0.00048130
-1.41822586 24.78558152 -13.52911090
0.00044394 0.00034731 0.00011049
-2.94531668 24.10294829 -10.99193813
-0.00025086 0.00023062 0.00003787
8.34625381 -12.80928835 1.14948456
-0.00042665 0.00056723 0.00054712
5.90038704 -13.90165383 0.27877414
-0.00006788 0.00027104 0.00087484
15.95241469 15.01797961 15.94950616
0.00018436 0.00015866 -0.00018068
17.11894208 14.94275607 13.58653347
0.00013737 -0.00045493 0.00022580
7.53394237 -17.21197735 8.78618827
0.00067208 0.00080892 -0.00121764
7.13723976 -15.99835769 6.18220118
-0.00170384 0.00081658 0.00075426
-13.46349966 -14.53562365 -8.28013333
-0.00019601 0.00126821 0.00026726
-16.15907392 -15.39605474 -8.03034636
-0.00104985 0.00013658 0.00040968
1.23015221 8.85578805 -12.23789978
0.00061739 0.00040483 -0.00079850
3.07714998 7.69819583 -14.46686772
0.00123832 0.00059642 -0.00015820
-9.95888025 -12.75036573 2.42767315
-0.00006053 -0.00010705 0.00028079
-7.57125479 -12.96615882 0.73672852
0.00068449 -0.00004421 -0.00030014
13.35017060 -12.33983302 7.04564721
0.00070707 0.00093390 -0.00125229
11.96936624 -14.62348232 6.11161650
0.00000413 -0.00085064 0.00089388
2.60888673 -4.22277385 9.28562775
-0.00120696 -0.00093022 -0.00019263
2.26861259 -4.53161585 6.31704098
-0.00047763 -0.00048054 -0.00068236
6.39970135 -4.40223971 10.71296334
0.00022597 0.00067969 -0.00082574
6.47552028 -1.91866334 12.51719218
0.00000029 0.00069008 -0.00062726
1.22269133 11.38391036 21.28441752
-0.00091946 0.00002349 -0.00160127
2.82969863 9.23591796 19.98910555
0.00012721 0.00014232 -0.00019103
-16.36596601 -1.66697230 3.13805309
-0.00018224 0.00041232 0.00053332
-13.76839540 -3.44031330 2.60569194
-0.00088353 -0.00045520 0.00108785
5.96224912 -0.04275962 -4.10894160
0.00111894 -0.00082572 0.00036995
8.97595235 -0.93386835 -3.93037700
0.00028334 0.00028068 -0.00017503
10.47423148 14.49280141 -2.33432520
-0.00065923 -0.00009066 -0.00027552
12.08778048 12.39841767 -0.46052462
0.00050394 -0.00074796 -0.00054927
-7.98224561 17.78491416 1.73446550
0.00059004 -0.00037022 -0.00002661
-5.63051523 18.09575141 3.39684801
-0.00035325 0.00007334 -0.00005696
10.58592569 2.48098215 1.68485327
-0.00025126 -0.00103303 -0.00015553
10.96125541 0.11565670 3.44484282
-0.00033254 -0.00125453 0.00066548
3.63501600 -6.69649394 -3.11576226
0.00027754 0.00088641 0.00044756
5.22874707 -4.15211442 -3.58212626
0.00092494 -0.00023284 0.00101289
-16.03941475 -7.58117319 -5.16846964
0.00043828 0.00036128 0.00019325
-14.06032642 -9.29385239 -6.60782203
-0.00057640 -0.00049424 -0.00016155
10.72311835 -5.26639597 -13.76653449
-0.00025818 -0.00053146 0.00002588
9.13251288 -4.58886086 -16.16934592
0.00007416 -0.00030528 -0.00081829
-6.05882850 -20.94879627 -13.58067013
-0.00001108 0.00014497 0.00030779
-8.47819123 -20.89881562 -11.97953911
-0.00057580 0.00002139 -0.00068056
-6.80479974 9.90540818 -14.58519544
0.00012559 -0.00054674 -0.00001378
-6.60176801 12.71717732 -15.32921632
0.00014713 0.00042046 -0.00128965
-14.53448835 14.37382339 8.85548335
-0.00063094 0.00063543 -0.00021904
-13.83481812 11.61358583 8.14784489
-0.00100904 0.00000803 -0.00026107
-29.36075911 10.56731828 -9.93035896
0.00039856 0.00001691 -0.00052961
-26.61590738 11.32362382 -11.09687631
0.00060148 0.00004683 0.00089687
-1.78423802 13.77761730 -16.57404545
-0.00000859 -0.00004521 0.00019915
-3.83100617 14.01298273 -18.49355115
-0.00041745 0.00000863 0.00025974
2.25224609 -6.17396180 -7.24211754
0.00092072 0.00051885 -0.00024140
3.33299346 -4.85309858 -9.72682266
-0.00072740 0.00036360 0.00021705
15.21017260 -22.55089509 2.56857011
-0.00016208 0.00066491 0.00057405
15.49132760 -20.73234000 0.31559002
0.00000717 -0.00031344 -0.00171882
14.59078330 19.17172243 -13.19923685
-0.00031967 -0.00051363 -0.00030075
14.13982813 16.54931339 -12.09193911
0.00035593 -0.00109263 -0.00085698
-11.68365982 4.38212755 -3.69570162
-0.00006202 -0.00073350 -0.00040234
-13.55974781 5.60464023 -5.64208316
0.00164797 -0.00015772 0.00076792
-13.69199466 5.76783489 13.18053180
0.00015404 0.00009729 -0.00032660
-12.33895902 5.06268379 10.35680567
0.00051319 0.00061544 -0.00027632
-3.96824786 6.60538635 6.93034819
-0.00026619 0.00076733 -0.00005230
-2.00640370 7.29001398 9.09676270
-0.00020936 -0.00102163 0.00058043
2.08135886 -19.02074718 17.17464015
-0.00056837 0.00055101 0.00040084
-0.14118744 -17.67027890 15.88183033
0.00004300 -0.00074097 0.00045246
21.81761780 1.97821663 0.11301022
0.00048372 -0.00047291 0.00014249
19.24991449 1.03948158 1.19479839
-0.00011378 0.00072718 -0.00003623
12.50553915 2.91825752 -7.83428423
-0.00051511 -0.00070320 -0.00062654
15.44009639 2.51086269 -7.63892549
-0.00056735 -0.00044346 0.00053003
-5.68730655 -6.16430067 -4.07242967
0.00034377 0.00070446 -0.00048192
-8.04132658 -4.66519807 -5.11023526
-0.00037897 0.00009110 0.00025259
16.04949613 -1.05211232 7.47759650
0.00017874 -0.00073935 0.00017406
17.60097102 -3.63412850 7.27980689
0.00009349 0.00079920 0.00105472