First atomset in PBE400 file s0005/md005.r
14.58542407 -13.37065470 -6.51076247
-0.00006595 -0.00000578 -0.00036193
10.43272467 -3.54445437 7.18019674
-0.00009946 0.00003291 -0.00023899
6.68999615 -1.37103821 -2.62888768
-0.00020842 0.00034393 0.00007570
-2.01176148 0.22196646 -5.29685947
0.00037733 0.00002808 -0.00011137
2.04842561 2.71124143 -2.67487102
0.00010386 0.00026529 0.00022163
13.97713139 10.67228146 5.12830051
0.00005730 0.00016384 0.00020747
0.44927496 -6.90911454 -11.21134468
0.00010219 -0.00000592 0.00037462
-11.59352935 -7.43238512 2.04758421
0.00014898 -0.00052381 0.00057427
7.56693155 -5.67205607 -12.97576999
-0.00027011 0.00035162 0.00022944
-6.63896318 -8.87529821 -3.91921417
0.00028588 -0.00033433 -0.00009529
-8.74188276 1.30800830 -5.38506257
-0.00043383 0.00048932 -0.00046812
5.46435701 -10.57984126 -10.47246414
0.00029818 -0.00035604 -0.00008539
-8.56525881 8.72870849 10.54525636
0.00003919 -0.00023184 0.00034485
3.27647587 0.16041418 2.66086758
0.00028214 0.00005738 0.00020550
-12.02478464 2.60027410 -1.61474452
0.00011755 -0.00058757 -0.00010059
-2.19580007 -4.63667420 -3.67195832
0.00017282 0.00006905 -0.00024622
3.04788549 7.82974288 8.91867557
0.00025646 -0.00016179 -0.00005638
8.99632879 11.49804383 -5.49245450
0.00043506 0.00010177 0.00039012
-3.32932450 4.60934216 10.00141663
0.00003707 -0.00016797 0.00000267
-6.98006913 -19.13624732 3.67529905
-0.00030605 -0.00000091 0.00024473
-5.38776812 -18.32058747 -7.52506776
-0.00007012 0.00046796 -0.00046389
8.36545524 -0.59214295 2.82652985
-0.00029415 0.00047385 -0.00013685
-2.66631615 -0.76544079 0.80411267
0.00044081 -0.00008699 0.00014511
4.33843323 6.03669556 14.56948446
-0.00030540 0.00015433 0.00001356
-0.22533382 12.78344832 -1.30428402
-0.00002897 -0.00039173 -0.00009797
5.28402181 -1.12211632 -10.94084498
-0.00077920 0.00018524 -0.00033001
10.43290039 3.44048860 3.91238137
0.00001551 -0.00013679 0.00025891
0.38571925 4.09653727 4.90135737
-0.00009109 -0.00013528 -0.00011664
-15.26999823 16.44015637 -3.00948749
0.00026696 -0.00005339 -0.00013957
-1.34772174 -3.24901289 7.53807442
-0.00028142 0.00006038 -0.00024747
11.66767466 13.15651565 13.70316352
-0.00040780 -0.00022817 -0.00004481
-8.13954250 -2.51039013 -14.84867386
-0.00013225 -0.00043462 0.00040902
8.51124176 -11.03360934 5.25569636
0.00007595 -0.00002510 0.00032702
-8.52405177 -3.65610624 -4.73649963
-0.00016001 0.00004559 0.00014347
-9.14554000 -0.82513169 1.23960260
0.00025185 -0.00015770 0.00017002
-4.79629544 16.73692581 4.85530822
-0.00022692 0.00000029 -0.00053029
-3.16898151 10.28705943 13.16270621
-0.00004315 0.00030315 -0.00006876
-0.30057842 -0.74554161 -11.83553780
0.00006741 0.00031804 0.00004009
-15.66343143 10.04543954 9.59938813
0.00025484 0.00015076 0.00003742
2.73336728 9.91096306 3.55040950
-0.00032025 0.00010984 -0.00039875
4.73087118 9.32600433 -2.26826051
0.00017100 -0.00008944 0.00010755
6.98192102 7.20365179 2.56343870
0.00015947 0.00002464 0.00044517
-10.80469708 10.91088357 -1.96768380
-0.00024632 -0.00014346 0.00018350
-5.10998616 -2.89521512 13.93811978
0.00012182 0.00030079 0.00035243
0.28733237 -5.91258905 0.40654623
-0.00005718 -0.00007326 -0.00054193
2.13751100 -9.75657614 -6.41046503
0.00024024 -0.00011770 -0.00003513
11.50969832 -3.13975051 -9.08863736
0.00019204 0.00024768 0.00043501
-5.44416142 0.26684601 5.61129067
0.00001386 0.00031445 -0.00026411
-6.69057347 13.24829041 0.98445716
-0.00019904 0.00037208 -0.00028094
-4.89153621 -19.69551822 -1.38244265
0.00033604 -0.00000449 0.00016797
-3.88550766 10.00293645 -4.68915832
-0.00014521 0.00007031 -0.00006279
-0.02525999 3.83431416 14.19173814
-0.00017313 -0.00041455 0.00016549
8.94434100 6.21793912 -6.85402751
0.00012007 -0.00012631 -0.00003064
3.50149042 -4.78084527 -6.19598203
-0.00020182 0.00003931 0.00016184
5.95312183 16.28558297 2.52473007
0.00049829 0.00010283 -0.00039891
-3.71476790 7.76871018 2.41492316
-0.00056266 -0.00014721 0.00008204
-8.61223558 0.52309789 12.83550967
0.00030705 -0.00026877 -0.00005767
-14.33396138 5.64991628 8.67399514
0.00011968 0.00030739 -0.00011174
14.12424284 -7.75666094 8.02448880
0.00029396 0.00020854 -0.00028217
7.83582710 0.34235047 -7.14232521
-0.00039032 -0.00015280 -0.00037478
19.03743127 -7.98641991 11.10277351
-0.00059956 -0.00005038 -0.00001710
-1.54718858 -11.66308959 5.15810493
-0.00001635 0.00019303 -0.00003366
3.24136224 -6.22312299 7.62140834
-0.00021940 0.00002344 0.00032192
0.74087341 -11.48329765 -13.89678531
0.00010985 0.00017000 -0.00020414
15.19324956 -13.52554423 -4.67197725
-0.00010460 0.00002673 0.00024539
16.00513600 -13.98111387 -7.60705221
-0.00048494 -0.00002337 -0.00100443
9.73198300 -2.00527787 6.18464235
0.00040824 0.00033796 0.00044006
8.97696662 -4.10792513 8.16432105
-0.00031280 0.00028388 0.00006354
7.32562072 -1.05091592 -4.31029430
0.00070580 0.00067061 0.00030799
6.68452340 -3.19929489 -2.89754702
-0.00011205 -0.00030129 0.00064141
-1.09780643 1.11196341 -6.66105131
-0.00060636 0.00050350 -0.00053609
-2.73260887 1.56668192 -4.22214545
0.00151010 -0.00031555 0.00087153
1.53420463 1.04103492 -3.25821520
0.00047577 0.00036906 -0.00090431
3.27844019 2.17364084 -1.39709462
-0.00070186 0.00015883 0.00069650
14.37093213 12.47898159 5.59952149
-0.00033192 -0.00054636 0.00079885
14.51146476 9.69136059 6.59347449
0.00110880 0.00109577 0.00103021
-0.95649713 -6.08738654 -12.15383068
-0.00021913 -0.00058618 0.00000557
1.99441424 -6.27354227 -11.97000146
-0.00056413 0.00037585 -0.00099977
-11.40942339 -7.08521664 0.16675117
0.00020285 -0.00031180 0.00109290
-11.05277671 -5.80727901 2.76184114
0.00072202 -0.00052328 0.00004522
8.85987543 -4.95711621 -11.82362324
-0.00012022 0.00082182 0.00132175
7.19419661 -7.11066001 -12.00567258
-0.00024360 -0.00032030 -0.00125818
-7.43053272 -7.21313733 -4.14931887
0.00019690 -0.00070704 -0.00011687
-7.21342520 -9.59963568 -2.41600089
-0.00082792 -0.00090061 -0.00052309
-9.12814701 1.45784458 -7.20165557
0.00014154 0.00052439 -0.00032665
-7.12978611 2.15408965 -5.06975434
-0.00023973 -0.00017210 0.00050330
4.37512884 -10.83789457 -8.92182379
0.00144256 -0.00176003 -0.00037526
7.20919921 -11.08992147 -10.03086866
0.00003819 -0.00116603 0.00062063
-6.91936299 8.35198759 11.01916681
-0.00072879 -0.00094591 -0.00056515
-9.75505261 7.45654988 10.03013121
-0.00031420 -0.00011810 -0.00028955
4.86318617 1.09807795 2.85707708
-0.00078942 -0.00065382 -0.00051933
3.73353148 -1.21940338 1.50802288
0.00108287 0.00106570 -0.00073112
-13.49258675 1.78131179 -1.07312100
-0.00029835 0.00010247 -0.00204143
-11.21330872 1.57558228 -2.91386597
-0.00074966 0.00002494 0.00028024
-3.34990328 -6.03097591 -3.94977204
0.00097217 0.00049088 -0.00112003
-2.69561999 -2.88205177 -4.40877573
-0.00002989 0.00023090 0.00089392
4.84881380 8.32411879 8.65200629
0.00006767 -0.00000413 -0.00058351
2.37931789 7.52905318 7.18102659
0.00007093 -0.00091317 -0.00061758
7.36690112 11.56449995 -4.57123128
0.00056100 0.00062266 0.00000336
9.47129921 9.63410676 -5.54807268
-0.00117840 -0.00000211 -0.00007308
-4.86182880 3.90636558 10.73975010
0.00088457 0.00071457 0.00034244
-3.87465526 5.76165925 8.65188275
0.00023461 0.00019659 0.00054963
-8.88464979 -18.86118746 3.81136705
0.00006013 -0.00194608 -0.00089327
-6.55331812 -20.93378835 4.06694706
0.00024069 -0.00058035 -0.00018124
-4.89340226 -16.91789773 -6.39050220
0.00091575 -0.00009418 -0.00076992
-4.29127357 -17.91103011 -8.95624505
0.00121686 -0.00021978 -0.00015969
9.33572047 1.08777111 2.78510187
0.00132271 0.00082987 -0.00008005
8.44253650 -1.16380303 0.96798239
-0.00099447 0.00076136 0.00000220
-2.88503633 -2.23375892 -0.33146960
0.00108455 0.00074579 -0.00125055
-2.62449818 0.68098758 -0.41120858
-0.00006330 0.00014221 0.00106812
5.42484350 7.39814753 15.34167923
-0.00062475 -0.00015293 -0.00097440
4.65724594 6.15315691 12.76568359
0.00012326 -0.00015412 -0.00012217
0.43730153 14.09182219 -0.10048880
-0.00109470 -0.00027246 -0.00009003
-1.87339139 12.30645686 -0.43952016
-0.00021638 -0.00070319 0.00016357
3.43138950 -1.02579983 -11.17319103
-0.00028540 -0.00035718 -0.00008664
5.70580789 -2.88347373 -11.53420707
0.00186319 0.00126510 0.00018845
9.99607936 3.98431051 5.75673259
-0.00028312 0.00069024 0.00009470
9.76165864 5.16772181 3.15846464
0.00114021 -0.00039762 0.00140327
1.17714712 2.83671926 3.76598092
0.00047375 0.00017732 -0.00004777
-0.35683943 3.83277124 6.53637153
-0.00082896 0.00136027 0.00070649
-13.63096480 17.13927787 -2.74892317
-0.00043187 -0.00000120 -0.00065105
-14.93247459 15.14439539 -4.31813589
-0.00043910 -0.00164061 0.00054330
-2.60617071 -4.36708801 6.66677061
-0.00122377 -0.00052113 0.00080538
0.37916902 -3.87486061 7.31008323
-0.00059661 -0.00064214 -0.00134392
12.62931367 12.25386025 14.93537617
0.00022378 0.00076436 0.00060881
12.57649144 12.52811289 12.13781297
0.00018854 0.00096523 -0.00011877
-6.75857950 -1.78801811 -15.92721552
0.00066547 -0.00117867 0.00013796
-9.51210531 -2.48297239 -16.16806752
0.00056994 0.00160602 -0.00019938
10.13087472 -10.37477928 5.68227179
0.00012533 0.00096306 0.00139881
7.74334226 -9.67008212 4.09230741
0.00120053 0.00093858 0.00068097
-9.55648126 -2.53581048 -3.76966443
-0.00005076 -0.00018918 -0.00027688
-7.45098797 -2.25528771 -5.43368248
-0.00041283 0.00042980 0.00086412
-10.54322499 0.35174563 1.58711921
0.00028541 -0.00034268 0.00010432
-7.99932034 0.56725481 0.87448907
0.00077160 0.00003257 0.00015297
-6.12899750 16.51213403 6.16597334
0.00045805 -0.00061715 0.00021448
-3.69589536 15.27337428 5.37352583
0.00035040 0.00020419 0.00130354
-1.91016441 9.04700200 12.62261018
0.00076386 -0.00057925 0.00109907
-3.25455471 10.85799600 15.00975099
-0.00127011 0.00052309 0.00092846
-0.16313916 1.12872285 -12.00341491
-0.00015892 0.00050353 -0.00050575
-0.65387000 -1.65375225 -13.43116348
0.00002142 0.00040535 -0.00054383
-16.94883305 10.92845761 10.61865458
0.00024725 -0.00040821 0.00024736
-15.52721253 11.08847043 7.98720769
0.00056224 -0.00027691 -0.00030005
3.72090620 10.65148408 2.15861948
0.00048540 -0.00036419 0.00013949
1.35761510 11.06490318 3.79991696
0.00173267 0.00115543 -0.00042513
3.33262482 10.25849538 -1.55597188
0.00085916 0.00081977 0.00002620
5.17995329 7.83131069 -1.42672694
-0.00180115 -0.00058096 -0.00044407
5.39394168 6.94633200 3.38985577
-0.00003901 -0.00065066 -0.00069001
7.38421649 8.93511800 3.02192361
0.00037461 -0.00094164 -0.00068919
-10.82645368 11.85979726 -0.35361263
0.00096229 0.00113289 0.00000082
-12.37076749 11.66057008 -2.68348977
0.00020829 0.00087100 0.00132491
-3.38070884 -2.48688415 13.83979765
-0.00050967 -0.00108888 0.00015965
-5.39039918 -4.18491064 12.66191207
0.00034242 -0.00084849 0.00042439
-0.56801356 -5.13332104 -1.09782065
0.00019284 -0.00020874 -0.00173994
-1.15769663 -6.14303922 1.54929324
-0.00104158 -0.00056353 -0.00091809
2.15316441 -8.06109591 -7.04030871
0.00061276 -0.00050037 0.00037609
1.67044257 -9.38054380 -4.69311406
-0.00036162 -0.00126053 0.00071263
12.95244711 -3.78734451 -8.15561359
0.00118688 0.00025038 -0.00146388
12.40204604 -2.55529904 -10.58063217
-0.00055042 0.00020641 0.00093650
-3.86875777 0.50838275 6.58094088
0.00073291 -0.00042912 -0.00113220
-4.68998102 -0.68763781 4.15246042
-0.00043147 0.00008320 0.00038963
-5.72561958 14.00399641 2.36068832
-0.00070500 0.00072380 0.00143786
-7.24704622 11.65006038 1.91582218
-0.00087240 -0.00011107 -0.00085786
-4.26879393 -18.60945349 0.10158240
0.00055726 -0.00075760 0.00090392
-6.60777752 -19.08006061 -1.66966950
0.00093113 -0.00094996 0.00053671
-2.17770674 10.54299389 -4.22732509
-0.00045571 0.00134797 0.00008516
-4.81263595 11.63121036 -4.85489140
-0.00014343 -0.00004111 -0.00025763
-0.72507524 4.89905519 12.93140476
-0.00115663 -0.00142615 -0.00093898
1.47501596 4.79257623 14.95475631
-0.00054414 -0.00034266 0.00083330
8.84152653 4.34221950 -7.08022970
-0.00125458 -0.00023614 0.00074753
10.66573616 6.31924538 -6.10898707
-0.00011676 0.00064745 0.00085100
2.86228478 -3.47014624 -5.11330551
-0.00187230 -0.00073167 -0.00006720
5.13600944 -4.45517601 -6.78693486
-0.00016385 -0.00090517 -0.00140802
7.46160520 16.35666728 1.46630501
-0.00018147 -0.00007732 0.00053846
4.64930886 17.01116717 1.39878446
-0.00016311 0.00006738 -0.00047748
-4.54444212 6.29737867 3.26136295
0.00128451 0.00125349 0.00107412
-1.82580581 7.66920719 2.38160571
-0.00014503 0.00025318 0.00007737
-6.92115265 -0.24463721 13.31840130
0.00075038 -0.00046058 -0.00002235
-9.26783782 -0.40233975 11.21450818
-0.00068632 0.00042709 -0.00080283
-14.15279700 4.52458564 10.11169444
-0.00021428 0.00013179 -0.00037866
-14.95212176 7.38730188 9.32256538
0.00128661 -0.00060532 0.00085257
14.97718324 -7.34531250 9.62628936
-0.00132489 0.00009393 0.00005376
13.32700463 -6.14594458 7.23955287
-0.00035639 -0.00041767 -0.00021880
9.36715620 -0.34962088 -7.94239125
-0.00106308 -0.00057752 -0.00038458
6.45097917 -0.16262173 -8.33559909
-0.00024603 -0.00080388 -0.00061554
18.72699766 -9.16180997 12.45395220
-0.00005312 -0.00078813 -0.00039964
20.30381765 -8.91063706 10.23788414
-0.00023075 0.00053575 -0.00129461
-2.61978982 -13.07542889 4.60679024
-0.00046535 0.00037718 -0.00087931
-1.10645264 -11.67411395 6.95151104
0.00042794 -0.00017117 0.00165560
2.19391004 -7.73457324 7.34056830
0.00077283 -0.00015645 0.00018451
4.97217849 -6.73423358 7.36896947
-0.00044871 0.00001827 -0.00070310
2.23963088 -12.62561044 -13.91588342
0.00027618 0.00008421 0.00122069
1.12626206 -9.97559028 -12.78193727
0.00033961 -0.00127427 0.00093695