First atomset in PBE400 file s0017/md008.r
2.96869290 8.04175151 6.18969968
-0.00045661 -0.00017545 0.00003324
5.97999224 -5.69490457 -4.53862209
0.00018764 -0.00009140 0.00046649
2.12346179 -20.48629496 -9.80518117
-0.00034490 0.00010027 0.00022598
14.29902496 -12.19123086 -7.08852589
0.00016127 -0.00019002 0.00012843
-3.04453626 0.71358929 -13.54179460
0.00012228 0.00003391 0.00012174
-0.54775139 12.62977764 -12.05828839
0.00016305 0.00027644 0.00006080
-5.45802205 -2.80397509 -3.69661619
0.00013038 -0.00031069 0.00003481
-0.93127024 -6.30569425 -6.29769080
-0.00006315 -0.00043367 0.00039764
3.93712623 9.33961784 -5.11198101
-0.00009965 0.00002375 -0.00013228
-2.67870371 -9.22029429 3.18933725
0.00014140 -0.00007986 -0.00014987
-7.05459477 15.54825681 0.77267821
0.00006309 0.00004538 0.00037468
0.06884829 -3.37337826 7.34210191
-0.00025966 0.00001663 0.00024636
0.90269378 -12.27701948 -22.08214058
0.00020155 -0.00004251 0.00006515
10.22561944 0.46659750 -0.63348322
-0.00009803 -0.00050660 0.00004548
-20.59197801 4.56845068 1.07185430
-0.00030833 0.00003781 -0.00003184
7.75223918 5.60116209 -3.55116910
0.00011411 0.00039178 0.00016129
-21.54497201 -5.35391536 11.71322142
0.00007362 0.00030289 -0.00030572
-13.32356185 -2.86512968 8.22628984
0.00032312 -0.00022705 -0.00006540
-10.38187247 -18.97636248 -22.02763217
0.00005140 -0.00032632 -0.00052316
12.88804146 -3.52464878 -3.48284885
-0.00003340 0.00010858 -0.00026269
7.79583752 -3.28659328 2.65542612
0.00006339 0.00019687 -0.00026797
-15.19332650 7.37736943 9.10593975
0.00027291 -0.00030781 0.00002500
-1.01647778 3.61663743 -3.31704850
0.00005630 -0.00016218 -0.00002582
-3.82623087 8.12103740 -17.95791004
-0.00007298 0.00050902 -0.00006443
15.25902191 0.79071128 8.28816419
0.00026444 -0.00000731 0.00014848
-0.14080006 6.36551082 10.66495816
-0.00026903 0.00039326 -0.00001580
3.93705739 8.95297455 12.98264735
-0.00020513 -0.00025036 -0.00003548
-18.08520691 0.09422254 -17.54516019
-0.00013662 0.00014592 -0.00032911
-1.83091552 -5.49756121 -0.25848756
0.00006954 -0.00017174 -0.00024430
-12.14215540 -12.17428192 6.95645636
0.00013314 -0.00005424 0.00033168
-5.48358047 6.84073965 -11.16138248
-0.00014130 0.00038285 -0.00003789
-7.16714150 -18.04292821 -4.24874756
0.00013537 0.00018569 -0.00044854
-5.07326682 2.00005408 -1.13655897
-0.00029030 -0.00014165 0.00006409
2.72286016 -9.13546742 7.51335839
0.00002781 0.00011243 0.00032436
15.94773194 -4.50235870 29.56719024
0.00033167 0.00015032 0.00021037
4.42870116 13.97690650 15.99716709
-0.00050173 0.00021899 -0.00006414
5.61394236 0.36761536 -3.12221375
0.00016857 0.00030519 -0.00020837
-1.01549265 -24.14141650 2.19815793
0.00002376 0.00013734 0.00004319
2.44895881 18.29294699 2.93616015
0.00015584 0.00000854 0.00006540
-5.73561971 -6.30377752 -8.22450311
-0.00021288 0.00059847 0.00015923
10.35804296 -8.99163515 -9.21693865
0.00009597 -0.00012346 -0.00008540
7.75247131 -8.90656352 9.19129910
-0.00005758 -0.00012324 0.00026114
-4.52216048 -8.09458401 9.60213973
-0.00021958 -0.00021095 -0.00019909
6.81013873 -10.97427414 3.92444263
0.00005704 -0.00027604 -0.00005182
-16.38345030 4.59923364 5.37682354
-0.00016843 0.00007906 0.00013766
22.95007505 8.93721837 -3.55427355
0.00006275 -0.00007826 -0.00000597
-7.70372853 10.43768311 -0.09998752
0.00026099 -0.00022921 0.00028433
9.27148395 7.73000079 1.34866918
-0.00000050 -0.00006231 0.00016525
-4.60450092 2.41448053 -7.83257911
0.00014853 0.00019307 0.00028444
-5.39139033 21.61432905 -10.08411288
-0.00027168 0.00004701 0.00006104
-10.98712219 -1.49719874 -10.44504628
0.00001833 0.00026702 -0.00028799
11.02171823 2.55378760 -6.00295526
-0.00009128 -0.00013798 -0.00007053
-7.50218811 10.37105781 9.68563701
-0.00001106 0.00010333 0.00013172
-11.36882383 16.49644458 3.73160549
-0.00027439 0.00040942 -0.00030440
1.57201837 -2.03050513 -8.00535537
0.00012992 -0.00012877 -0.00008475
-13.48553091 -8.54396046 -2.45335494
0.00023190 0.00051791 -0.00016430
14.25935021 -0.51943562 3.21543913
0.00018113 0.00003741 -0.00003762
-3.63335296 10.10228552 15.47357793
0.00022995 0.00014425 0.00014551
-11.00625624 5.01999518 11.99215977
-0.00024638 -0.00004351 -0.00000815
-1.43787287 3.85832440 -17.49195161
0.00025815 0.00018598 0.00017640
7.07388160 1.49193245 12.41787872
-0.00006227 -0.00043185 0.00002027
-7.09070310 -8.92780070 19.22758953
0.00022421 -0.00033743 0.00005265
7.89499531 -3.20038012 -8.39886544
0.00035572 -0.00005872 -0.00009407
4.24139970 14.77947723 -0.14954366
-0.00011985 -0.00007780 -0.00022780
2.25827285 8.34778167 4.35737983
0.00068145 -0.00011578 -0.00098577
3.92037265 6.39427776 5.81940031
-0.00015152 0.00107828 -0.00040709
5.60733446 -7.00655422 -5.81152022
-0.00132528 0.00077356 0.00002632
6.29428044 -6.66326292 -2.97479263
-0.00027274 -0.00072478 0.00023404
3.80630099 -20.80873828 -10.67002697
-0.00009810 0.00027970 0.00001008
1.42637616 -19.00948775 -10.79820217
-0.00051165 0.00005029 -0.00000371
13.19381152 -11.31597711 -8.26054413
0.00118071 0.00013803 -0.00055309
15.90620612 -11.94036473 -7.97361218
0.00069759 -0.00106658 0.00080378
-4.24340406 -0.47927620 -12.64898795
-0.00014522 0.00005544 0.00018782
-1.70042513 0.98083366 -12.25188830
-0.00060843 0.00030775 0.00071680
-1.89504447 13.82439074 -12.72887720
-0.00057593 0.00015796 0.00014008
0.84273074 12.26288381 -13.05077317
0.00050817 0.00053772 -0.00006207
-6.92902213 -3.87846545 -3.87403970
0.00051180 0.00043422 -0.00030214
-4.03077910 -3.62767352 -2.91562845
0.00032214 -0.00014575 -0.00086042
-0.59311172 -4.49867772 -6.65464429
0.00023837 0.00053186 -0.00008024
0.35369440 -6.45447954 -5.03353908
-0.00032937 0.00038989 0.00034424
3.87274817 9.09738626 -7.01295932
0.00043900 -0.00063846 0.00021780
5.50765386 8.23875371 -4.64160620
0.00145782 -0.00010337 0.00048925
-2.00999900 -8.32529799 4.69504716
-0.00046525 -0.00047555 0.00003931
-1.81596052 -10.91930043 2.55526869
0.00110612 0.00083055 -0.00007690
-6.81978040 16.68244741 -0.55671994
0.00045391 0.00007257 0.00008812
-5.55286679 15.64527770 2.01895717
-0.00132977 -0.00063614 0.00065056
0.38902352 -4.07088406 9.08180382
0.00072833 -0.00006721 -0.00020874
-1.06712002 -1.96568586 7.61190411
0.00108145 -0.00208379 -0.00035407
2.45353770 -11.35540483 -22.88543430
0.00050597 0.00005149 -0.00024527
0.23540392 -13.05974560 -23.48194805
-0.00136844 0.00030391 0.00008888
10.88183248 2.21157858 -0.20510997
-0.00032937 -0.00033838 0.00222737
9.04835683 0.62590035 -2.04691506
0.00032470 -0.00074068 -0.00022335
-18.85002446 4.30476894 1.65341934
-0.00014679 -0.00030008 -0.00028010
-21.47722188 3.63818428 2.39021539
-0.00117260 0.00127760 0.00048156
8.86324118 4.39305900 -4.36716970
-0.00032020 0.00026705 -0.00028457
8.48848289 6.24747295 -1.97899266
0.00061514 -0.00012465 0.00052388
-22.27790476 -5.43450678 13.41243668
0.00031705 0.00033939 0.00061285
-21.61318138 -7.06571735 11.00052330
0.00012749 0.00016165 0.00049580
-12.50659865 -2.22062746 9.68269021
-0.00007990 -0.00120854 0.00045397
-13.81781704 -1.48698866 7.09088002
0.00072179 0.00022611 0.00028746
-8.72385960 -18.72246901 -22.64601861
-0.00156223 -0.00017630 -0.00021514
-11.48646710 -17.47667254 -22.81375039
-0.00073154 -0.00075584 -0.00073607
12.61561953 -2.39576113 -2.08860466
0.00019270 -0.00042716 -0.00011139
11.89932509 -2.61864417 -4.81457584
0.00065830 0.00026333 -0.00003615
8.71766420 -4.86680751 3.07461221
-0.00014798 0.00000955 -0.00053077
8.85850202 -2.85133845 1.14013240
0.00014807 0.00039456 -0.00017435
-14.06025399 6.30640644 10.14168403
-0.00115526 -0.00029080 -0.00006475
-13.96170737 8.43329959 8.05920105
0.00084373 -0.00073916 -0.00067051
0.73216511 3.50806558 -2.95386296
-0.00033961 0.00041514 -0.00015691
-1.75411553 2.86914830 -1.79756267
0.00007786 -0.00006132 0.00045927
-2.76366318 9.03148403 -19.20369235
-0.00096238 0.00042744 -0.00033685
-4.81818372 9.43267412 -17.10016286
0.00049481 -0.00038172 -0.00001823
16.74260875 1.78317705 8.07651790
0.00025836 0.00132303 0.00014906
15.83371259 -0.99858876 8.21607781
0.00100689 0.00098399 -0.00000478
0.33692550 6.24084742 8.77105905
-0.00063144 -0.00020358 -0.00023408
-1.03330660 7.92458257 11.03633389
0.00022944 -0.00019839 0.00020615
5.22956221 8.23653045 11.88740503
-0.00057276 0.00034951 0.00014672
2.36864122 8.80523080 11.99048141
-0.00044231 -0.00029575 -0.00052913
-19.59203973 -0.61094117 -16.79141961
-0.00080793 -0.00044959 -0.00051515
-17.07981871 -1.36878200 -18.07435269
0.00061679 0.00101907 -0.00029607
-0.34737128 -5.03642844 0.84480153
-0.00007112 -0.00106159 -0.00049061
-2.48543193 -7.08289688 0.60359692
-0.00011635 -0.00063911 -0.00068661
-10.57444601 -12.91648001 7.66110559
-0.00091145 0.00112468 -0.00039254
-11.48257963 -10.86289706 5.83055568
-0.00066868 -0.00028500 -0.00076940
-4.53690520 5.41000069 -11.55305445
-0.00079590 0.00068635 -0.00068312
-4.51764979 7.74817996 -9.85687132
-0.00155359 -0.00013351 0.00023569
-5.83076067 -18.75041811 -3.14700861
-0.00097419 -0.00160990 0.00026500
-6.80479360 -16.22960630 -4.27775199
-0.00090896 -0.00028650 0.00082739
-6.41817803 1.32842368 -0.08588775
-0.00008838 -0.00018999 0.00029983
-4.94248033 0.83080289 -2.61656875
0.00134292 -0.00073997 -0.00000020
2.99268042 -8.05551695 6.13194716
0.00039730 -0.00095139 -0.00064422
4.48153705 -9.46902708 7.96889930
0.00031601 -0.00058260 -0.00033766
14.71779177 -4.31160326 31.00672291
0.00040411 -0.00013213 0.00088862
15.34558855 -3.18089352 28.25711856
-0.00105140 -0.00159019 0.00049454
4.94315555 12.71810347 17.24626880
-0.00062130 -0.00060736 -0.00007039
2.75974978 13.58089904 15.24503394
0.00031831 0.00069414 -0.00001969
4.60099673 1.50871354 -2.07163389
0.00016493 0.00007095 0.00003274
4.71657459 0.39813080 -4.80650467
-0.00063762 0.00010218 0.00019062
-2.52053513 -25.37073622 1.82379335
0.00081087 0.00050265 -0.00096586
-1.69276238 -22.47908138 2.65985510
0.00045432 0.00101211 -0.00125928
4.07358100 19.20597949 2.38979234
-0.00060380 0.00014205 -0.00000145
2.02050288 18.98695174 4.56783289
-0.00032508 -0.00113836 0.00019917
-4.18022994 -6.60885361 -7.22378625
-0.00002092 0.00013528 -0.00015430
-6.89752035 -6.82346064 -6.96111249
0.00009216 -0.00024903 0.00008498
9.89665608 -9.35739700 -7.47020357
-0.00015747 0.00020404 0.00017385
9.23230674 -10.26170114 -10.28022033
-0.00025969 0.00019330 -0.00021424
9.44476324 -9.79996640 8.81864121
0.00061932 0.00057417 0.00025984
8.15553098 -7.17134972 8.79154023
0.00008360 0.00018191 -0.00038301
-5.84210275 -7.49716771 10.70812146
0.00033728 -0.00034906 -0.00012653
-4.21802827 -7.18814309 8.00306051
0.00169968 0.00078941 -0.00016356
7.28849417 -10.15752696 5.53447191
-0.00063249 0.00038195 -0.00025789
5.41792090 -12.12292751 4.28009200
-0.00017575 -0.00011505 0.00030554
-16.22690896 5.58979981 7.02704900
0.00103353 0.00012582 0.00019140
-16.80427867 2.95943250 6.03895189
-0.00072114 -0.00002800 0.00058887
25.08787104 8.81431359 -3.84274606
-0.00040364 -0.00041179 -0.00104907
22.48469910 7.26394066 -2.99091357
0.00047912 -0.00030901 -0.00103454
-8.05470877 12.02174760 -0.80841319
-0.00107924 -0.00016396 0.00040644
-6.34282553 10.75838420 1.24474456
0.00013045 0.00026953 0.00073624
9.80265497 9.42523838 1.82131722
-0.00008412 0.00021124 0.00021693
8.52044058 7.09835517 2.90079320
-0.00033146 0.00026459 0.00042638
-5.36803744 3.70939403 -6.80272724
0.00059235 0.00037333 -0.00011520
-2.91224992 2.46844817 -7.07364994
0.00044511 -0.00028806 0.00145081
-4.94439028 22.93645721 -8.86254483
-0.00159408 -0.00100965 0.00058526
-5.39027931 19.81493377 -9.38913691
0.00051307 -0.00058210 -0.00040742
-9.20267160 -1.19262703 -10.49994546
0.00117424 -0.00106120 -0.00085638
-11.13386112 -2.62311275 -8.98408755
-0.00063560 0.00060886 -0.00048957
12.86591660 2.82394159 -5.75021747
0.00028442 -0.00018309 0.00020731
10.80593231 2.29946162 -7.73484581
-0.00076405 0.00070157 -0.00066804
-6.41968929 11.82138734 10.10153458
-0.00018728 0.00034298 0.00075602
-7.31255857 9.05700223 10.99919534
-0.00130505 -0.00025053 -0.00010294
-9.98647358 16.94235319 4.83052694
-0.00046099 -0.00039252 -0.00078120
-10.35588139 16.25320204 2.15825377
0.00150940 0.00045914 0.00030694
3.32292754 -2.15991704 -8.64692594
0.00106376 -0.00054098 -0.00099426
1.18077611 -0.16762011 -8.32482020
0.00074756 -0.00066229 0.00010082
-13.55842250 -9.12831911 -0.75922450
0.00034675 -0.00094273 0.00000926
-12.20437608 -7.21810560 -2.89948507
0.00031433 0.00025239 0.00002283
14.43569041 0.69114616 4.59646774
-0.00015075 0.00075038 0.00018659
12.70179016 -0.08707218 2.24953902
-0.00083746 -0.00089459 0.00000221
-2.23215935 10.01209933 16.76413686
-0.00125546 0.00097114 0.00030461
-2.81179280 11.25499272 14.31110642
-0.00024419 -0.00133851 -0.00039662
-9.52446042 5.26400409 13.13207551
-0.00080535 -0.00034813 -0.00023247
-10.40800748 3.72020446 10.81507140
0.00070088 -0.00004998 0.00115355
-2.59510205 5.32405418 -17.54468476
0.00029745 0.00052275 -0.00041926
-2.27585234 2.77950370 -16.24217070
0.00102299 -0.00036061 -0.00037691
7.77829056 0.42895439 11.09907240
-0.00064217 -0.00001718 0.00071644
6.97526688 0.24270288 13.78216549
-0.00071308 -0.00015175 -0.00025480
-5.42091254 -9.72851027 19.25642584
0.00064287 0.00009045 -0.00082093
-8.20078625 -10.37036846 18.61931545
-0.00052304 -0.00021814 -0.00023382
7.51805512 -3.97568841 -6.64234217
0.00038326 0.00024347 -0.00029176
8.81290268 -4.46063797 -9.54799092
-0.00040230 0.00005686 0.00006413
2.98437351 15.67046056 0.76598153
0.00028523 0.00057646 -0.00130085
5.16639400 13.73095833 1.05444685
-0.00060537 -0.00035069 0.00031016