First atomset in PBE400 file s0011/md067.r
-0.90796968 1.46887826 -21.80134219
0.00010123 -0.00021815 -0.00026688
6.44269782 14.81567294 17.77626853
0.00015676 -0.00026055 -0.00005390
-32.79627267 3.93004228 6.00407298
0.00007754 -0.00003915 -0.00004462
-0.29067709 -4.26631596 -1.56531863
-0.00013391 0.00009452 0.00023380
7.55722105 4.75110491 -6.32876822
-0.00009070 -0.00006713 0.00010237
-1.85155453 3.35125687 10.29067136
0.00007259 0.00014364 0.00019191
-3.55062706 -7.11882785 -15.34498263
-0.00006613 0.00025034 0.00011925
-14.81454165 4.92034590 -0.90177694
0.00052838 -0.00025606 -0.00022261
16.32386290 -7.88648889 -6.55996529
-0.00044423 -0.00013804 0.00003249
8.00487349 -12.43241898 12.19036676
-0.00036935 -0.00021635 -0.00021287
5.01909817 7.27780825 1.13189550
-0.00004849 -0.00016462 -0.00008700
-3.88491886 -12.35444035 16.13228523
-0.00012902 0.00020274 -0.00006236
-29.75779844 -12.85636396 -20.38207213
-0.00030699 0.00026226 -0.00018330
-7.10896711 19.48388573 1.33783593
0.00023258 -0.00003655 -0.00060326
0.82374807 6.33846712 -1.39064563
-0.00007316 -0.00002442 0.00010615
-2.66862335 4.38345038 -7.99847722
0.00055943 0.00020171 -0.00010378
2.44417022 18.03317666 -5.98378741
-0.00005053 0.00001285 0.00040066
3.15403844 2.50560134 -4.42203038
-0.00013175 -0.00001280 0.00001278
4.62256465 3.27316749 11.64655692
-0.00003633 -0.00013446 -0.00005163
-13.14451154 -6.85714476 0.77013450
-0.00005638 0.00028874 -0.00031813
14.82637360 20.86383006 -36.15214770
-0.00036263 -0.00022140 -0.00043676
11.62127331 -6.49615014 -13.24333824
0.00018669 0.00010467 0.00009214
0.89464745 22.52417689 -14.53729163
0.00030121 -0.00005688 -0.00005532
-14.18764976 5.19633260 -11.18713001
0.00041374 0.00021213 -0.00015881
3.58213639 -8.55090511 11.25095283
0.00003436 0.00013593 -0.00019360
-16.93616014 -4.03299151 3.69333720
0.00002768 -0.00029321 -0.00001027
-3.41543336 -13.26940632 -1.38930776
-0.00022211 0.00005596 -0.00017508
6.84015435 -28.33052885 -11.62352244
0.00004421 0.00036347 -0.00012633
-8.64699197 8.34069795 -6.82301422
-0.00009517 -0.00024425 0.00021895
-11.55257227 0.86395444 -9.26958465
0.00022620 -0.00000595 -0.00014055
17.28854556 -2.11421126 6.16811528
0.00005286 -0.00033443 0.00015774
-11.23294919 8.71858434 -23.38427385
-0.00017968 0.00006589 0.00008222
3.69926265 -1.62828811 0.16815377
0.00004389 -0.00003789 0.00002751
1.90161833 -0.23125089 14.82040123
-0.00002723 -0.00020998 -0.00025185
-2.21831422 -16.43784522 2.96755562
-0.00020405 0.00037212 0.00023616
-4.02514511 0.27936625 -5.38733319
0.00003971 0.00002598 0.00001562
34.10371175 0.98614812 2.61892886
0.00022552 0.00008249 0.00011156
6.85248563 13.01126788 -0.18438484
-0.00026902 0.00015520 -0.00016347
5.55702541 -1.70152606 8.49570661
-0.00017253 -0.00016407 -0.00017367
2.29801566 7.06140305 -9.59253869
-0.00014526 0.00000051 -0.00006492
-11.36761423 -1.24022564 -1.77387510
0.00021936 0.00027274 -0.00027336
1.03149215 -9.17035316 -16.65169861
-0.00051948 0.00031394 -0.00012063
-3.75377957 15.18856415 24.68825560
0.00025939 0.00063103 0.00023223
18.32206915 0.11368520 -0.52869773
-0.00010194 -0.00033251 0.00022264
5.41141649 -13.64046904 16.21455279
0.00004368 0.00032560 -0.00018426
-14.96627341 10.04405990 7.32241539
0.00051075 0.00004230 -0.00009795
16.38239826 -17.24187829 21.33428319
-0.00004575 -0.00051523 0.00000057
24.07327599 -13.99143361 -17.00000840
-0.00006809 -0.00020467 -0.00004743
-9.05489225 -20.99929149 -5.08098952
-0.00030579 0.00001894 -0.00000027
-20.57115605 15.35449416 1.57974073
0.00002650 -0.00023345 0.00033995
-7.86846345 12.61443756 7.35572663
-0.00029857 -0.00014349 -0.00014665
10.56870940 -8.98457507 5.61595818
-0.00007245 0.00018611 -0.00010542
-18.72907270 6.67343947 6.13882264
-0.00036573 -0.00008953 0.00005278
-5.30894675 -3.48462001 -8.54247188
-0.00001239 -0.00036403 0.00030586
12.23334713 7.62000130 32.47222581
0.00021134 0.00016299 -0.00009387
-13.57773191 -23.05970101 31.06257099
-0.00001394 0.00005004 0.00022942
-1.73189562 8.76967457 11.16171537
-0.00034555 -0.00017014 0.00004051
-7.25937965 9.70651138 -11.60467772
0.00003245 -0.00005159 0.00038719
-14.36723207 20.12388609 -7.11565072
-0.00001578 -0.00013372 -0.00015273
-4.24301247 2.89585096 6.37695787
-0.00022236 -0.00015854 0.00002968
11.02153459 -12.40530712 19.20995278
0.00017785 -0.00035915 0.00005279
12.50217950 -5.93814069 -4.13907437
-0.00007353 -0.00020931 0.00034305
-1.06156971 -7.18540440 -10.03920734
0.00033076 -0.00025444 0.00015678
13.09075455 -10.20517540 -9.72626579
-0.00023660 0.00019802 0.00002570
-1.51695288 2.58839612 -20.39180812
-0.00015409 0.00025758 -0.00023916
0.54029681 0.57463340 -21.00940471
0.00020589 -0.00034449 -0.00004568
6.44942544 14.41952415 19.58664820
-0.00037717 0.00016860 0.00036618
5.82350881 13.10056140 17.01349826
0.00020652 0.00163775 0.00068579
-33.55874850 2.34097102 6.53887220
0.00034866 0.00119651 -0.00015956
-30.87994093 3.69269225 6.50264177
0.00109522 0.00106518 -0.00005944
-2.11017978 -4.21044700 -1.59744862
0.00089384 0.00095106 0.00081770
0.26813352 -4.30008929 -3.38869381
0.00074899 -0.00041446 0.00085295
6.91360132 6.58539422 -6.39649921
0.00077439 0.00044503 -0.00020037
8.48995337 4.64002704 -4.76103840
0.00055503 -0.00034085 -0.00039270
-2.01724239 3.09030006 12.06854487
-0.00120474 -0.00007062 -0.00064192
-1.31295694 5.19719144 10.56113526
-0.00059615 -0.00082975 -0.00013557
-2.52504817 -6.27115952 -14.07223992
-0.00050256 -0.00041771 0.00080837
-3.85193641 -5.70599805 -16.49796938
0.00045901 0.00089746 -0.00000954
-14.60491440 3.16737751 -0.36251309
-0.00051324 -0.00007477 0.00121860
-16.41105286 5.43219993 0.15135554
-0.00022312 -0.00009799 0.00032670
17.16370735 -6.19617205 -7.20337872
-0.00048929 0.00089798 0.00001798
15.43504115 -8.76805483 -8.00279928
-0.00081139 0.00064242 -0.00100396
9.57831312 -11.73073636 12.81747210
-0.00076915 0.00148610 -0.00101227
7.98703829 -12.24446754 10.32912153
-0.00014342 0.00070603 -0.00059735
3.47557171 7.10965437 -0.05002124
0.00006826 0.00002735 -0.00062446
4.33360591 6.69934637 2.78497119
0.00020068 -0.00040209 0.00075965
-5.12617198 -13.62856466 15.44702662
-0.00080608 -0.00006311 -0.00012581
-5.00323338 -11.14009046 16.73068400
-0.00014139 -0.00003647 0.00010468
-31.39023093 -13.24373144 -21.19870425
0.00079735 -0.00078312 -0.00100885
-30.41429814 -12.20284650 -18.65127029
-0.00060670 0.00013255 0.00045416
-6.39313018 17.80687187 1.13050881
0.00024637 -0.00093455 -0.00082553
-6.81701949 19.86054203 3.17268779
0.00045428 -0.00016719 -0.00028661
-0.08967003 5.48374402 -0.02018877
-0.00052916 -0.00053078 0.00161120
-0.12742576 7.92611828 -1.24398278
-0.00041285 -0.00053909 -0.00043540
-1.16742028 5.47612478 -7.68980436
0.00053745 0.00013348 0.00123176
-2.93420416 3.11591662 -6.57472531
-0.00063020 -0.00056073 0.00023996
1.20137843 17.08871364 -6.94679457
0.00135262 0.00039350 0.00007331
3.88378007 16.75790625 -5.73627103
0.00087245 0.00053313 0.00029373
2.27336822 3.74492756 -3.28644132
-0.00027280 -0.00045962 0.00076338
4.27533475 3.41682763 -5.46831276
-0.00020949 0.00006479 0.00002235
4.27950504 2.01087641 12.96130573
0.00003745 0.00060091 -0.00063837
6.41700690 3.84266513 11.77831767
-0.00016247 -0.00024059 0.00022864
-14.69424348 -5.81306218 1.12208123
0.00068173 -0.00001505 0.00001997
-14.05128386 -8.53036923 0.38579846
-0.00007039 0.00031291 -0.00062757
15.84612043 19.88569095 -34.61952642
0.00097398 -0.00012536 -0.00034181
14.28653891 22.47722725 -35.38395298
0.00077170 0.00053439 -0.00030897
12.57908566 -4.85207897 -13.27189154
0.00127309 -0.00016699 0.00008943
9.93689610 -5.91401906 -12.69328046
-0.00067716 0.00079696 -0.00032346
0.12817521 24.19553045 -14.55699907
0.00008373 0.00077066 0.00011358
1.10433198 22.35211527 -12.65984345
-0.00059171 -0.00035371 -0.00009749
-13.28070138 3.62072047 -11.25761899
-0.00046312 -0.00097228 0.00065340
-14.42702271 5.27133767 -9.23932726
0.00016516 -0.00018604 0.00007994
4.77483907 -7.07148593 11.58878995
-0.00039767 -0.00018861 0.00025826
4.09667245 -9.91679800 12.40989140
0.00088993 0.00069654 -0.00001803
-17.51363085 -3.09055697 2.12265378
0.00076217 0.00057501 0.00017728
-17.78628093 -5.67960601 3.50530585
-0.00001185 0.00011231 0.00032370
-3.44223800 -13.47789504 -3.30319891
0.00069487 -0.00142335 0.00044255
-4.45996691 -14.65896363 -0.69398897
-0.00050636 -0.00029033 -0.00024806
6.32107448 -26.73623505 -12.64078076
0.00026815 -0.00034577 0.00041175
7.21129357 -28.03696176 -9.74845419
0.00004742 -0.00003289 0.00010259
-8.25947839 7.51366627 -5.24149476
-0.00054133 0.00086213 0.00046162
-9.86849251 9.77770850 -6.28351032
-0.00085822 0.00089434 0.00025590
-10.65806751 1.42608669 -7.59086039
-0.00047760 0.00114465 0.00018170
-12.58772070 -0.63350925 -8.87466438
-0.00002915 -0.00006583 0.00028199
16.69052452 -2.21183205 7.89018425
0.00014670 0.00003844 0.00032513
18.12559223 -0.52216738 5.84460737
0.00027877 0.00105882 -0.00099949
-11.94498776 9.83953401 -24.66219930
-0.00082720 -0.00019413 -0.00055322
-12.30069691 7.29797314 -23.86978473
0.00048425 -0.00009053 0.00041451
1.98762205 -2.34243247 -0.14267773
-0.00013596 0.00061519 0.00002975
3.85806713 -0.71465650 -1.44752260
0.00014699 0.00094888 0.00036244
1.80855649 0.75532824 16.51075386
0.00010337 0.00039750 0.00097356
2.64689244 -1.78184978 15.41097595
0.00042725 -0.00090948 -0.00013178
-3.88934507 -15.43545411 2.87599944
-0.00003847 0.00018511 0.00032995
-1.07758852 -15.57263252 4.29675387
-0.00032364 0.00071723 0.00034687
-5.34224233 1.24327275 -6.39494948
0.00065193 -0.00024055 0.00052110
-4.65910133 -0.00567898 -3.56884523
0.00077543 -0.00015554 0.00132923
33.25193211 0.76983478 4.22376299
-0.00121134 -0.00016568 0.00091079
35.69415995 1.69121592 3.06579394
-0.00029353 0.00018283 0.00020594
6.99920122 11.14555619 0.08568761
-0.00037192 -0.00062418 0.00049321
5.38682781 13.43472101 0.97247641
-0.00001713 -0.00010892 0.00058673
3.70408462 -1.03234717 8.69867218
0.00050607 0.00051657 -0.00083446
5.43896340 -2.52818164 6.81311231
-0.00064453 -0.00188350 0.00082021
3.29440055 5.69990832 -10.41638518
0.00031892 0.00034756 -0.00031478
1.16760903 8.06577568 -10.66448463
0.00047034 0.00017657 0.00100961
-10.19480192 -2.68157739 -1.91594607
0.00090231 -0.00002877 -0.00014988
-12.05005189 -1.05561799 -0.08855776
0.00043060 -0.00060691 0.00008914
2.08016891 -8.62749225 -15.08277126
0.00071440 0.00018772 -0.00020782
-0.58587108 -8.47041292 -16.16815323
-0.00104439 0.00012305 -0.00016930
-4.91299792 14.02617706 25.54818923
0.00023728 0.00013214 0.00000779
-3.12845910 14.06433632 23.43990919
-0.00022801 0.00059934 0.00123668
20.10065514 0.26867775 0.03071380
-0.00034458 0.00015577 0.00013017
17.70634196 -1.71246549 -0.11149338
0.00062084 0.00090366 -0.00094896
3.92685751 -14.43438199 15.33137187
-0.00077091 -0.00032406 -0.00056297
6.54774302 -13.34633500 14.68372104
-0.00002006 -0.00058899 -0.00153347
-13.38331188 9.25821810 8.04554060
0.00057429 0.00022852 -0.00114291
-14.49215590 11.46147616 6.26140899
0.00019970 0.00221547 -0.00000579
14.94967431 -16.29146960 22.26028646
0.00080232 0.00085762 -0.00113618
16.53784282 -18.73714469 22.46327458
-0.00019508 -0.00013440 0.00026309
24.28462071 -12.20723737 -16.67944024
0.00027396 -0.00025879 0.00053315
25.78236121 -14.86822775 -17.39430878
0.00077592 0.00004126 -0.00041991
-9.55349454 -22.15713666 -3.61265557
-0.00057389 -0.00046160 0.00035430
-8.34153797 -19.31026438 -4.47676143
-0.00064667 0.00086447 0.00041404
-21.91925655 16.22919590 0.56142681
0.00013842 0.00106834 -0.00049078
-21.45151100 14.98604956 3.28009793
0.00048657 0.00132625 -0.00043638
-9.65377850 13.21604988 6.78184322
0.00017210 0.00026808 0.00024789
-6.74469776 14.03403576 7.59327452
-0.00017478 0.00004212 0.00112799
10.81035716 -8.24664512 3.98471266
0.00050937 0.00054540 0.00007522
10.89491596 -7.62874966 6.74132820
0.00052250 -0.00058936 0.00032135
-17.25329233 7.80114368 6.34005356
0.00033008 -0.00114530 -0.00011410
-18.75421085 5.48440499 7.46190599
0.00027902 0.00035002 -0.00002532
-4.78983008 -2.13967519 -7.25526291
0.00059810 -0.00015900 -0.00032332
-3.62331146 -4.09729537 -9.18420577
-0.00010241 -0.00139485 -0.00048828
12.89999161 6.78597705 31.01053546
-0.00001507 -0.00053213 0.00014482
11.26857692 6.47590914 33.58506286
0.00017850 -0.00037743 0.00043070
-12.66801654 -24.34824692 32.04996394
-0.00023978 -0.00023935 -0.00101358
-15.32634859 -23.46615119 31.50314471
0.00089789 -0.00009357 0.00012060
-3.40422918 9.36813851 11.42624614
0.00030715 0.00013159 0.00114530
-0.95545002 9.28247071 9.36596562
0.00119476 0.00018936 0.00038422
-8.12455694 9.14210719 -9.97461242
-0.00029143 -0.00019979 0.00059676
-8.29296105 9.08754444 -13.03058737
-0.00026702 0.00040877 0.00026280
-12.92206411 19.21040182 -6.08677563
-0.00058362 -0.00035360 -0.00055874
-15.11324849 21.33288277 -6.00656633
0.00023391 -0.00003978 -0.00044546
-3.61861783 4.43378371 5.37042361
0.00013525 -0.00004660 0.00007476
-3.20679966 2.83839842 8.08649700
-0.00037567 -0.00042720 -0.00039257
9.19337647 -12.19385123 18.99538138
0.00008299 -0.00009869 -0.00022490
11.39212225 -10.62907889 19.42818178
0.00028228 0.00074744 -0.00011382
12.36469220 -6.21999176 -2.33580444
-0.00031111 -0.00112466 -0.00022281
14.07288436 -6.64161085 -4.92077732
0.00007148 -0.00067140 0.00020871
0.72211138 -7.71557776 -10.60709435
0.00063168 -0.00033760 0.00022974
-1.95546169 -8.72438889 -9.63727027
-0.00032969 -0.00039272 -0.00053971
14.16138036 -11.12676922 -10.87450509
0.00057683 0.00026576 -0.00031859
12.87454116 -8.61861829 -10.67627087
-0.00003732 -0.00037736 -0.00002300