First atomset in PBE400 file s0007/md051.r
-23.64080085 0.44680642 9.51576801
-0.00011395 -0.00008350 -0.00009707
-12.86015220 -9.71831525 -8.51103242
-0.00027264 0.00017188 0.00035417
-10.18670020 -3.24751602 -0.43115197
0.00012529 -0.00011784 0.00019190
-8.60179069 11.68804532 17.61026664
-0.00035627 0.00035162 0.00005155
4.61300926 -3.20422685 4.37663235
0.00010702 0.00018241 0.00011311
17.73619995 -5.51299858 -1.70472357
-0.00027607 0.00000066 0.00011394
5.41849017 -21.33124777 11.04459114
0.00008407 0.00003448 -0.00020366
-3.50815613 -5.46912934 6.44806467
-0.00004660 0.00030713 -0.00004937
3.17419869 15.98073041 17.69717256
-0.00018629 -0.00001639 0.00009184
-7.26590069 -16.30073696 -9.85564136
-0.00003621 0.00005979 0.00016404
-5.78986535 -16.85839473 -3.99689731
-0.00016466 -0.00031967 -0.00009729
-7.96894303 -3.69212330 4.65637962
0.00030294 -0.00028896 0.00017882
8.09488301 -4.72987275 -25.98642248
0.00011594 -0.00013952 -0.00036757
5.40645940 1.55770413 -3.53567637
0.00014082 0.00042137 -0.00014604
2.80529743 -14.24112208 7.74734430
0.00026356 -0.00007823 0.00016235
20.04513550 22.52091150 -3.77432552
0.00019818 -0.00018812 0.00003377
24.59497134 18.91542059 8.07151812
-0.00005032 -0.00011043 -0.00047008
21.75207536 4.75664245 -6.86873974
-0.00010488 0.00002011 0.00031208
9.32869268 -9.04992356 -15.52571751
0.00022758 0.00014832 0.00012672
16.27872134 1.45584803 -1.26340688
-0.00038570 0.00007659 -0.00025227
-3.48260372 9.18939215 1.59260209
-0.00017646 -0.00005603 0.00013697
6.50886835 -8.09482478 2.88837678
0.00015348 0.00016664 0.00015209
-6.66305449 12.25335582 -0.84236288
0.00027614 -0.00020460 -0.00016945
-19.70646172 8.75238886 -44.53266909
0.00006596 -0.00038469 -0.00004587
-8.79427089 -9.68239686 8.63501896
-0.00032561 -0.00037439 -0.00010574
-12.91572107 -4.59622404 -7.26890740
-0.00020444 -0.00012666 -0.00008705
0.53561053 11.79551818 -0.23836539
0.00003699 -0.00009205 -0.00024724
1.85213752 -19.06240223 7.09795676
0.00015179 0.00044948 -0.00004641
3.40567008 4.44990509 16.03659453
0.00018442 0.00022044 0.00010434
-7.37817812 -3.24716322 11.19270734
0.00026356 -0.00020896 0.00028021
8.86428333 7.98028690 8.81758976
0.00011032 -0.00001430 -0.00013191
-16.74068277 11.95727492 -4.79495349
-0.00023676 0.00027027 0.00021293
3.32894970 -4.86166777 12.95600251
-0.00028406 0.00012450 -0.00002975
-31.41001207 1.41874077 -6.74496669
-0.00045947 0.00008793 0.00005253
-6.50416290 7.98939491 8.56431125
0.00029310 -0.00021181 0.00024818
-5.18224065 -7.65380720 -7.52332740
0.00018929 0.00036826 -0.00024887
-1.60644661 9.20729502 14.93335805
-0.00007024 -0.00014366 -0.00036160
-8.10138360 -16.87619833 0.90902397
0.00009155 0.00000287 -0.00007107
11.45887653 19.19390611 -14.41772423
0.00014036 0.00015368 0.00036778
2.16631165 -2.26521473 -3.34809762
0.00001667 -0.00014942 -0.00004513
-13.10443657 2.50335165 9.03213998
-0.00009787 -0.00005411 0.00031926
-1.08897449 4.76183877 2.92496481
-0.00006368 0.00019693 0.00002883
3.93066245 9.44796170 15.13384313
-0.00008227 0.00018466 0.00022606
-1.07057040 13.55540585 -4.89478517
-0.00020053 0.00035131 -0.00019329
10.66152285 0.99938938 -3.28648648
-0.00007581 -0.00008445 -0.00020031
11.03392296 -16.04982394 15.53288627
-0.00015016 0.00000732 -0.00018191
-17.08039086 25.66185400 5.15490916
-0.00015690 0.00012617 0.00007092
7.65704616 -2.38647598 -11.43006928
0.00052191 0.00011583 0.00017741
-13.10946080 5.85566509 -3.06127964
0.00010788 -0.00024663 -0.00037434
-13.46040478 1.76977780 -7.94630576
0.00026782 0.00016658 -0.00005094
6.78586283 -18.25607193 0.63710702
0.00038778 -0.00022254 -0.00000335
5.98276188 -11.35375048 11.18373160
-0.00032756 0.00013176 -0.00000117
-1.95421855 -7.37378014 1.54465098
0.00017444 -0.00004694 -0.00004812
-0.70935764 -1.16555151 -9.31006064
0.00030412 0.00013880 -0.00017465
0.71304229 -2.60913119 1.15977931
-0.00008826 -0.00008794 0.00066087
14.87991949 3.66764063 -17.56282948
-0.00013827 -0.00043657 -0.00008772
-4.38356610 15.18704017 -13.04973188
0.00005659 -0.00039040 -0.00044315
-2.48560981 10.66741240 10.14398516
-0.00005455 -0.00010329 -0.00016105
10.39540688 12.79098325 2.79203143
-0.00039452 0.00016499 0.00001686
-3.33950275 -0.23798935 2.67035573
-0.00016665 0.00015504 -0.00011477
-12.53974457 7.72922117 4.27128014
-0.00032303 -0.00022188 0.00014048
-8.14198676 -3.46213450 -6.58364213
0.00019976 -0.00024996 0.00018146
11.57642721 -12.78259634 -1.54811809
-0.00010538 0.00016080 0.00002489
-4.93298436 0.19739584 7.99911209
-0.00010829 -0.00008513 0.00005885
-22.78822677 -1.00288192 8.75221649
-0.00086388 -0.00024471 -0.00002624
-22.82399175 2.06483748 8.76430454
0.00024762 -0.00030871 0.00099605
-14.21047946 -10.34138295 -7.32481138
0.00042742 -0.00010772 0.00020290
-12.72549553 -7.88660525 -8.27252485
-0.00009293 -0.00028223 0.00058146
-11.89569377 -3.36068216 -0.99712400
-0.00023411 0.00090874 -0.00022850
-10.16906960 -1.38369665 -0.07462585
-0.00047317 0.00000307 -0.00021059
-9.45174975 11.15729470 19.10535410
-0.00034538 -0.00016437 -0.00032525
-9.87353198 12.45143085 16.66308741
0.00002580 -0.00016412 0.00073547
5.32738060 -1.70850014 5.05467897
0.00047208 0.00005154 -0.00033053
5.90490629 -4.57733163 4.05920721
-0.00039227 -0.00038147 -0.00035889
18.69079486 -4.11828681 -2.42860953
-0.00062848 -0.00036267 -0.00026821
16.05088788 -4.84744286 -1.96615575
0.00061121 0.00111853 0.00046693
7.16121327 -20.81144954 10.85905322
0.00055442 -0.00065503 -0.00015696
4.37010499 -20.92362856 9.56457941
0.00041762 -0.00069936 0.00043296
-3.30143787 -6.68159928 5.03243120
0.00031208 -0.00000136 -0.00046159
-5.15812297 -4.93668397 5.63060077
-0.00043709 0.00038723 0.00130254
3.24069494 16.76747083 16.10846013
-0.00017989 0.00008192 0.00045704
1.52992898 15.04312972 17.87166456
0.00048395 -0.00105768 -0.00001484
-8.97763682 -16.65041876 -9.12027544
0.00039525 -0.00031127 0.00003781
-6.76555725 -14.65650107 -9.41376469
0.00054552 0.00055905 -0.00063035
-7.41273934 -17.56691135 -4.33769942
-0.00014095 -0.00028398 0.00124135
-5.82264752 -15.28944435 -4.89922301
-0.00034603 0.00016084 -0.00096612
-8.52713857 -3.63504810 2.88498535
0.00041315 0.00010862 -0.00018846
-9.47826361 -3.86440682 5.70307057
-0.00148570 0.00014498 -0.00072001
8.13418264 -6.13305586 -24.85869207
0.00020318 0.00030824 -0.00044797
6.46772065 -3.86821494 -25.81396378
0.00007432 -0.00074254 -0.00061604
4.67359897 2.45099809 -5.02735861
0.00118645 -0.00004044 0.00088193
4.10598834 0.25536973 -3.42081728
0.00066947 -0.00075750 0.00000480
1.69712475 -12.82214851 8.14375075
-0.00020566 -0.00042391 0.00024656
4.30421936 -13.98646231 8.90853701
-0.00049795 -0.00041730 0.00031512
19.57894620 22.66639641 -5.53298036
-0.00080457 -0.00019700 -0.00041473
21.82221038 22.24586703 -3.70448060
0.00073772 0.00003001 0.00034801
26.08035556 19.55635419 6.89698231
-0.00031287 -0.00109539 -0.00019240
23.15090339 18.61670337 7.00479900
-0.00048529 0.00013081 0.00060620
20.56944261 4.75139618 -5.40864320
0.00073787 0.00027233 -0.00083662
20.97376688 5.77199068 -8.12210278
0.00002635 -0.00007829 -0.00007783
8.46988316 -8.84905083 -17.24596115
0.00159982 0.00042620 0.00023825
9.57251904 -7.18476814 -15.20528085
-0.00120837 0.00055918 -0.00064284
15.87942015 1.66378378 -3.01499486
0.00040777 -0.00044399 -0.00008113
17.78744514 0.41381793 -1.53498123
0.00083446 -0.00097045 0.00032866
-1.92361395 9.91157536 1.09184166
0.00017736 0.00001364 -0.00122694
-4.61923955 10.67788605 1.02262387
-0.00069195 -0.00051297 -0.00033371
8.16395341 -9.08111202 2.61193217
0.00016787 -0.00023083 0.00011196
5.24587712 -9.44177375 2.46430769
0.00072149 0.00030884 -0.00000520
-7.97675256 12.84677737 0.26455976
0.00055736 0.00043157 -0.00020723
-5.95941728 13.76762496 -1.72383546
-0.00001173 0.00034156 -0.00029203
-20.72256208 10.18034548 -45.31396329
-0.00040889 0.00028834 -0.00052124
-20.15840619 8.67595194 -42.70431273
0.00024383 -0.00005812 -0.00079711
-10.62562989 -9.17512866 8.39617350
0.00011518 0.00014745 0.00018161
-8.69498050 -11.62396616 8.31064669
-0.00019757 -0.00052056 -0.00094693
-13.61171403 -3.26191624 -8.32239314
-0.00014580 0.00043276 0.00045873
-13.33719317 -4.27770025 -5.43997857
0.00044509 0.00030008 -0.00070494
0.39462647 13.67774530 0.13322097
-0.00021149 -0.00064606 -0.00085238
0.27760098 11.65544364 -2.08529756
0.00052292 -0.00050298 0.00018559
2.05938689 -17.13735933 7.59981221
0.00045809 0.00010992 -0.00026028
0.81264003 -19.24761131 5.46024415
-0.00003830 0.00046410 -0.00016313
1.52946570 3.84939346 16.22875083
0.00067952 -0.00027157 -0.00071523
3.98161616 3.68027172 14.43301140
0.00057725 -0.00042404 0.00003655
-6.31038768 -4.68015854 10.62156563
-0.00032539 -0.00041803 -0.00050609
-7.70925276 -3.71099118 12.96093647
0.00047402 0.00027468 -0.00090841
10.40165590 7.75135869 7.73165046
-0.00079863 -0.00007039 0.00054407
9.50366076 8.37880147 10.48367577
0.00026657 -0.00054972 0.00085359
-17.56962392 13.66535124 -4.91678278
-0.00056299 0.00106512 0.00000655
-17.77371972 11.02279345 -5.99010407
0.00064487 0.00118647 0.00071178
2.69298593 -5.89743620 11.44880884
-0.00140407 -0.00102079 0.00106744
1.96833684 -3.79429609 13.71059313
-0.00031779 -0.00066461 0.00071396
-30.08166075 1.60711649 -7.99037959
0.00064875 0.00016653 0.00103781
-31.58432088 -0.47498026 -6.63443871
-0.00031502 -0.00067327 0.00007642
-7.15413532 6.51637032 7.78317425
-0.00010570 -0.00072692 0.00024255
-6.71623698 7.44200614 10.38919060
-0.00023272 -0.00063854 -0.00038994
-6.16682685 -8.94273510 -6.48311883
0.00143516 0.00028250 -0.00027517
-4.98372963 -8.11982671 -9.39307615
-0.00067943 -0.00002098 -0.00008498
-2.27358336 10.09979443 13.39314854
0.00019973 0.00033246 -0.00018034
0.20934022 8.73815716 14.76194183
-0.00042368 -0.00015018 0.00122042
-7.90043117 -18.53379996 0.02713252
0.00041980 0.00060121 0.00126940
-6.33954758 -16.26425243 1.27685025
-0.00007702 0.00121588 0.00008000
10.17605652 20.15024162 -13.37290379
0.00078902 -0.00052617 0.00092166
13.05443176 19.60100959 -13.60916245
0.00100505 0.00011186 -0.00012999
1.67847771 -2.53473932 -1.53415340
-0.00065110 0.00016857 -0.00030345
2.22409181 -3.86334332 -4.17485101
-0.00037354 0.00027667 0.00015383
-11.63640977 3.64646612 8.74073487
-0.00047075 0.00003521 0.00049232
-13.77802470 2.31543615 7.34418917
0.00087836 -0.00016015 0.00004078
0.28377805 5.66332544 1.92523773
0.00091686 -0.00032068 -0.00084063
-2.45703384 6.13945566 2.90695029
-0.00080452 -0.00013987 0.00102953
3.96659677 7.49497561 15.36903440
-0.00026573 0.00016050 -0.00006205
4.89025344 9.82331958 13.44892246
-0.00059783 0.00047004 0.00102696
-2.34469783 14.59132934 -5.88739861
-0.00012804 -0.00011186 -0.00005143
-0.87296948 12.13107289 -6.00904585
0.00059163 -0.00013063 -0.00002387
11.29852938 0.44316596 -4.91735238
0.00040068 -0.00026824 -0.00078021
8.78910825 0.58702374 -3.28997052
-0.00043407 -0.00033978 0.00009932
11.44541573 -14.40918167 16.31396879
-0.00008432 -0.00084414 -0.00002902
10.34310416 -16.85375893 17.07870500
0.00064977 -0.00011376 -0.00040667
-18.46150329 26.36634596 6.14482470
-0.00047457 0.00143328 0.00033081
-17.46155737 26.54177753 3.49576657
0.00066044 0.00081207 -0.00038197
6.90863567 -0.83757567 -12.24592256
0.00092290 0.00026156 -0.00006464
6.19144932 -3.51846985 -11.03199863
0.00081840 0.00085487 -0.00004031
-13.14826071 4.00927475 -3.48572054
0.00083714 0.00027553 0.00009839
-14.39105528 6.33424197 -1.88657468
0.00013653 -0.00004447 0.00037902
-13.90181983 0.57097162 -9.33269672
-0.00002819 0.00007283 -0.00088774
-12.02440279 2.85971681 -8.14057567
-0.00006639 0.00060775 0.00165625
5.91246019 -16.64891347 0.74985005
0.00112655 0.00030166 -0.00066124
6.01077001 -18.88155924 -0.98940098
-0.00003328 0.00002800 0.00005084
6.82655354 -10.45673741 9.73497587
0.00113552 -0.00079183 -0.00041567
6.42918002 -10.31945761 12.60236710
-0.00014115 0.00087977 -0.00012845
-0.94661786 -5.85591971 1.29871515
-0.00006321 -0.00055788 0.00016162
-3.66877188 -7.11217171 0.79388648
0.00032172 -0.00001793 0.00107099
-0.53466911 -0.40718199 -10.92075640
0.00040009 0.00059201 -0.00091673
-1.15459508 0.37096940 -8.58155421
-0.00031410 0.00027452 0.00113995
-0.74274808 -1.86960728 2.05125231
0.00093012 0.00040784 0.00018036
2.19792374 -2.65587709 2.24455989
-0.00032521 -0.00019251 -0.00080648
16.03755917 2.27687435 -16.83206557
-0.00018887 -0.00029312 -0.00001526
14.19548330 2.76313445 -19.01075866
0.00060854 0.00040679 -0.00024843
-4.02121041 16.25597792 -14.58689079
-0.00052745 -0.00000221 0.00011732
-6.12152629 14.69063658 -13.47009708
-0.00037322 0.00110350 -0.00057597
-3.19835682 12.38147658 9.94347970
-0.00017395 0.00064276 -0.00045701
-3.55917428 9.49339894 9.16767292
-0.00012008 -0.00023426 -0.00148152
10.73357492 12.54272646 1.01306289
0.00021282 0.00035624 0.00057236
9.70608257 11.19741552 3.42767624
0.00009909 0.00067054 0.00030146
-4.40778588 -0.05021816 4.24466213
-0.00076290 -0.00059227 0.00038147
-2.97478405 1.53125200 2.35314953
-0.00011066 -0.00069880 -0.00089566
-14.08652970 6.86402039 3.53747350
-0.00027521 0.00069331 -0.00039806
-10.96013111 7.40399449 3.21489447
-0.00096809 0.00012207 -0.00002115
-9.95994291 -4.06057710 -6.92370795
-0.00113394 -0.00079233 0.00030043
-7.18852517 -4.98798081 -7.04292655
0.00024954 0.00014884 0.00005507
9.90517357 -12.67044335 -2.36715657
-0.00100503 -0.00038698 -0.00009823
11.75252509 -14.45598463 -1.06252912
-0.00002936 0.00052695 0.00044105
-3.17560852 0.22109361 8.47979556
-0.00085335 0.00002725 -0.00081076
-5.84871077 -0.46364544 9.49043606
-0.00020867 0.00007746 -0.00009743