First atomset in PBE400 file s0006/md100.r
4.07060336 10.74786914 9.75034892
-0.00064235 -0.00012695 -0.00018651
-1.58293402 -17.10214954 -1.62312881
0.00005234 -0.00023244 0.00009064
-21.50818141 -9.08740255 2.52954395
-0.00012100 -0.00014406 0.00013872
-12.54990388 3.04482883 24.73695355
0.00005910 -0.00000069 0.00019204
2.79335618 18.63631453 -15.28399031
0.00021746 -0.00003262 -0.00047034
-28.94615786 -6.54122325 15.88136410
-0.00011676 0.00010648 0.00002463
-22.92631029 -1.03562384 6.08765733
0.00021599 0.00020194 -0.00051541
-4.10101966 0.99748751 -10.30008153
0.00018930 0.00014774 -0.00033316
-9.20161584 -4.92662982 7.88353796
-0.00032989 -0.00017864 -0.00008159
19.21983159 -10.30029561 8.95364239
-0.00017288 0.00005639 -0.00015217
10.19745194 -12.13137820 -2.49448689
0.00011477 -0.00005531 0.00007940
4.02427849 25.75422092 7.83039108
-0.00036009 0.00024117 -0.00022929
-1.89058756 8.53547641 -10.84997916
-0.00001148 -0.00013561 -0.00009583
-5.07603779 10.36787703 -0.21694898
0.00017365 0.00055467 -0.00008153
-24.50110489 -6.63657123 -12.27291615
-0.00001078 0.00039800 0.00015794
14.84333787 22.91675122 -4.65793737
0.00000403 -0.00013291 0.00010887
-10.62353149 15.93529140 0.00661784
-0.00001279 -0.00053646 -0.00038752
-9.35396262 16.01396058 12.72507795
0.00001946 -0.00011066 -0.00004043
-8.94583771 -15.25630931 20.61615405
-0.00016455 0.00001658 -0.00020343
-1.88090803 27.14099802 2.63927054
-0.00020683 0.00001563 0.00016934
-16.68559518 -8.13146014 1.90696521
-0.00020122 0.00023033 -0.00004807
-4.26112745 -4.40138329 -2.47324641
-0.00014375 0.00010742 -0.00004799
19.39372150 -16.40887397 -6.12329726
-0.00035413 -0.00024785 0.00022114
30.04708142 20.14318996 -28.32086397
0.00011244 -0.00003697 0.00008544
14.16205908 4.36070383 7.43639682
-0.00007130 -0.00028281 -0.00008707
1.42545646 -18.42595951 16.38062950
-0.00003281 -0.00021137 0.00016905
8.91769446 0.02992170 -17.36909125
-0.00003373 -0.00005786 0.00032899
8.33262417 4.23899125 -7.66961419
-0.00010748 -0.00025531 0.00002995
-4.17815593 23.40206246 6.84267780
-0.00004437 -0.00005794 0.00017967
7.90904657 7.34621526 0.27161195
-0.00006191 0.00009269 0.00010094
-2.03560734 4.05501889 9.85812482
-0.00034339 0.00056886 -0.00028319
-10.21136372 -17.90870185 16.17374696
-0.00006164 0.00035895 -0.00027666
14.14594106 11.91939381 -13.33619374
0.00014212 -0.00000805 0.00013144
24.49339466 -17.54671351 5.90037391
0.00000231 -0.00027662 0.00010289
9.12231482 15.02111194 -10.57488187
-0.00004337 -0.00003635 0.00004214
-11.70921739 -4.23946690 -5.69369292
0.00005327 -0.00003676 0.00041703
-17.31800790 -21.54547067 -3.37089360
0.00013067 -0.00017771 0.00020353
-10.77143022 21.90655422 -0.49689619
0.00014558 0.00029668 -0.00040844
-2.05267172 -4.79091551 3.45379353
0.00014315 0.00010312 0.00021485
31.69271557 -3.88993162 0.18039381
0.00003736 0.00025526 0.00023523
-19.58526433 15.59399277 -5.19222906
-0.00011344 0.00024672 -0.00002481
9.54829358 -11.33705879 8.22391683
-0.00013641 0.00019120 -0.00024975
39.13440600 7.28328733 12.16211992
0.00027702 -0.00001985 0.00003093
8.41193806 -0.39437201 -10.10198860
0.00010576 0.00037126 0.00018964
10.25689688 7.39083165 5.48725921
0.00010040 0.00018393 -0.00010221
-2.53998123 -34.10107174 -5.50661791
-0.00014652 0.00003022 -0.00005553
-4.46391324 2.28418796 -2.67415506
0.00008850 0.00000622 -0.00009091
5.10374561 -15.86257431 -9.44048002
0.00020323 0.00022451 -0.00023735
-23.90632962 -1.90424067 -7.64663573
0.00013840 -0.00007186 0.00003833
1.06338105 -11.07135070 -2.02710316
-0.00011788 0.00000721 0.00000879
-7.63731520 -19.68173224 0.87256078
0.00011300 0.00008564 0.00013471
-23.07261393 11.18599361 -17.48850192
0.00015855 -0.00012065 -0.00005018
7.15456179 -4.47259120 10.51465305
0.00013109 -0.00012182 -0.00023453
-9.13762896 1.23315187 -9.28251949
-0.00012787 -0.00025804 -0.00003606
3.56771888 0.74719001 13.24693284
0.00008155 -0.00005493 0.00013349
7.57070020 -11.81150234 -7.17751106
0.00016264 -0.00028772 0.00023044
-12.48141249 15.89152065 5.13963846
0.00030360 0.00022917 -0.00015106
-7.24914303 -3.07825350 3.18916734
0.00047382 0.00031150 0.00061990
3.90773041 -0.66258753 1.95858396
-0.00012952 -0.00025293 -0.00013286
1.21181017 12.99514218 -9.04406211
0.00020967 -0.00002418 -0.00029267
-10.89320224 -23.62857097 -14.37141991
0.00055604 -0.00013239 0.00046450
3.75098882 7.43321983 -2.72955288
0.00005855 0.00037367 0.00015491
-5.28244621 14.97532921 1.00424850
-0.00007428 -0.00012377 -0.00005441
-0.90922534 -1.26902844 22.65601066
-0.00017818 -0.00045440 0.00025406
5.58782203 11.33060591 8.88638717
0.00044809 0.00026587 -0.00043193
3.04084963 10.25954699 8.28967325
0.00043264 -0.00002869 -0.00044050
-1.49189504 -18.00005056 0.01768484
0.00089481 0.00060922 0.00012793
-0.00858175 -16.45675893 -2.18048973
0.00028985 0.00083799 0.00040409
-22.40583828 -7.50773604 2.74994349
-0.00052722 -0.00030399 -0.00003326
-19.73895808 -8.49763735 2.44996539
-0.00032028 0.00028217 0.00051465
-11.94443008 1.41163507 23.89623379
0.00073801 -0.00034948 0.00001766
-13.65091452 2.29483338 26.02513805
0.00019682 0.00015867 0.00047027
4.30912155 19.09147332 -14.22123359
0.00082258 -0.00042618 -0.00084962
1.65084236 17.55924719 -14.18801540
-0.00040553 -0.00048582 0.00055093
-28.08106597 -4.83345234 15.52810256
-0.00004373 0.00011295 0.00065934
-29.84961228 -6.82604048 14.24978783
-0.00024194 0.00026988 -0.00004447
-22.02450198 -2.49088586 7.06532099
-0.00008649 0.00063442 0.00029009
-24.71060334 -0.76485634 6.60051978
-0.00086811 -0.00056103 0.00093700
-3.66139684 1.67131226 -11.98516965
0.00063132 -0.00030466 -0.00062405
-3.07256843 -0.39584008 -9.66770038
0.00025409 0.00078306 0.00011763
-9.45045673 -3.08581144 8.25944426
-0.00000950 -0.00032213 -0.00057923
-8.01894942 -4.86455734 6.50508090
-0.00030423 -0.00106882 0.00021114
19.83013930 -8.53528835 8.99251800
-0.00027991 -0.00011475 -0.00069293
17.29497933 -10.40995153 8.87629730
0.00017573 0.00015003 -0.00026377
9.86155323 -12.01395836 -4.32605069
-0.00093824 0.00021763 -0.00023514
10.40304894 -10.42137347 -2.07166560
-0.00001477 0.00011052 0.00025761
5.54636316 25.15712606 6.97957663
0.00005382 0.00061381 0.00049779
2.66234985 24.53319654 7.35284848
-0.00083415 -0.00079609 -0.00003812
-3.10927690 9.70968207 -11.53152135
0.00067180 -0.00118515 0.00087065
-2.67966717 7.98660270 -9.25875246
0.00060910 -0.00056518 0.00009242
-3.48748738 9.50930433 -0.77501441
0.00026988 -0.00079866 -0.00004800
-6.37409213 10.18427874 -1.58834642
0.00058472 0.00054346 0.00051331
-23.65739710 -8.23803703 -11.25092670
-0.00090365 -0.00018099 -0.00015011
-24.71620090 -5.41982620 -10.85175173
0.00049681 -0.00094709 -0.00033126
14.23189276 23.61587156 -6.28031745
-0.00044225 0.00088433 0.00007049
16.22149313 23.89240012 -4.24077996
-0.00011414 0.00230933 -0.00012825
-10.80151287 17.64685411 -0.68208183
0.00154634 0.00035749 0.00074805
-8.71095571 15.48297206 -0.03988376
0.00120322 -0.00003227 0.00073902
-9.40441901 17.30302343 11.32966549
0.00033011 -0.00083689 0.00060276
-9.13925507 14.35956843 11.67737190
0.00019482 0.00100083 -0.00064683
-10.44570387 -14.08041402 20.85036889
0.00041562 -0.00154667 -0.00018626
-8.43104613 -16.34249398 22.08298192
-0.00103042 0.00016052 0.00024390
-0.85471005 27.98109914 4.06039949
0.00055237 0.00045521 0.00021368
-1.99530945 25.33065681 3.04001166
0.00021724 0.00151991 -0.00010484
-15.64401904 -7.31746154 3.29695112
-0.00080433 0.00057554 -0.00085110
-16.51627897 -7.00946329 0.40240057
0.00069654 -0.00039955 0.00019644
-4.77613662 -4.56105707 -4.24080874
-0.00069059 0.00055538 -0.00075198
-4.73481911 -6.08200798 -1.61075231
-0.00121556 0.00042839 -0.00001107
18.71373700 -17.80514530 -5.13297658
-0.00026649 0.00043716 0.00059046
19.26080091 -14.86808106 -5.15110452
0.00016813 0.00009327 0.00084912
29.20215799 18.54107703 -28.55392936
-0.00063047 -0.00136554 -0.00033634
31.70483430 19.94186091 -29.02487216
-0.00034385 -0.00033029 -0.00051238
14.57736487 5.08410884 9.09705125
-0.00075084 0.00047461 0.00022712
13.00990579 5.64647930 6.65768489
-0.00006191 -0.00023551 -0.00044744
-0.29630629 -17.84815193 16.37715775
0.00020579 -0.00037319 -0.00022171
1.67421504 -20.13027768 15.57498467
0.00041576 -0.00045637 0.00015190
9.89476237 -0.71804037 -16.03951387
0.00119559 0.00006124 -0.00033239
7.77551659 -1.24224918 -17.99261592
0.00081118 0.00018536 0.00003739
7.23748796 5.27458399 -8.79006617
-0.00073901 0.00013235 -0.00022120
7.87862053 4.26803659 -5.87228070
0.00003083 0.00033747 -0.00019881
-5.32391887 23.14229584 5.49965860
-0.00022839 0.00031314 -0.00020358
-4.11376169 25.14849279 7.35796380
0.00049445 -0.00015992 0.00066212
8.86465157 5.70852111 0.45623212
0.00077909 -0.00045350 -0.00042569
8.62205602 8.54317315 -1.02266110
0.00011023 0.00052631 0.00010325
-1.71551233 5.28897306 11.20947177
0.00091446 -0.00052089 0.00033224
-0.81576660 4.33838276 8.57634952
-0.00039771 0.00021002 0.00015407
-11.99705182 -18.10106567 16.44981568
-0.00081796 -0.00050952 0.00019702
-9.52084592 -17.04452732 17.90378625
-0.00031675 -0.00059532 0.00031548
12.53109084 11.92747245 -14.36110429
-0.00048762 -0.00079834 -0.00045376
14.22698320 10.12789198 -12.62696629
0.00081502 -0.00019161 0.00051705
24.33149452 -15.63898045 5.89588616
0.00029455 0.00104749 -0.00054196
26.11388433 -18.12099216 6.47045192
-0.00096177 -0.00059951 -0.00000064
10.94360842 15.50837784 -10.57261158
-0.00059937 -0.00004949 -0.00007303
8.72681488 13.83843263 -9.13850151
-0.00015477 -0.00037301 -0.00055393
-11.06756457 -5.35412196 -7.10163256
0.00041033 0.00017455 -0.00098770
-10.40803048 -3.13534707 -5.04827791
0.00004705 0.00054273 0.00056729
-17.68386530 -23.12094367 -4.30471054
0.00045377 0.00051587 -0.00019546
-17.93072168 -21.81350458 -1.66254504
-0.00115460 0.00018407 0.00026289
-12.44024136 21.06411671 -0.29993028
0.00000257 0.00009046 -0.00053735
-10.56672446 22.63103797 -2.28294291
0.00053150 -0.00079840 0.00063232
-1.46537609 -4.01960013 1.83215103
-0.00058191 -0.00002738 -0.00006236
-1.36764045 -3.62625747 4.75253025
0.00014907 0.00066530 0.00020185
30.37539172 -2.82898995 1.14552955
-0.00155190 0.00058158 -0.00029842
31.20266261 -3.65034567 -1.73395762
0.00030138 0.00104811 -0.00021996
-21.05116069 15.69360536 -6.29195729
-0.00047683 -0.00106557 -0.00032606
-20.29616418 14.47335698 -3.87290098
-0.00032573 -0.00019151 0.00023749
9.08373849 -10.27061598 9.64095901
-0.00014700 0.00097599 0.00037938
9.60102266 -10.06128646 6.84416720
-0.00023396 -0.00088658 -0.00024563
40.62669289 6.33501941 11.33066781
0.00089821 0.00044288 -0.00039501
38.27465094 6.26242530 13.57225775
-0.00035844 0.00017642 0.00023729
9.69934458 -1.56446593 -9.11871881
0.00014098 -0.00036192 -0.00113001
8.35391416 1.09641423 -8.90216766
0.00048082 -0.00003349 -0.00031595
9.30503321 7.17971391 3.92209265
-0.00049150 0.00020334 0.00078019
9.28057649 8.65247798 6.41891701
0.00143150 -0.00085554 -0.00006008
-3.61324473 -32.70042586 -5.68028474
-0.00065781 -0.00089531 -0.00013817
-1.43446534 -33.81689848 -4.06120185
0.00043502 0.00101758 0.00001936
-5.27900818 2.64253427 -1.12668621
-0.00047420 -0.00168640 0.00044572
-3.08722957 3.58599284 -2.57599789
0.00071223 -0.00035316 -0.00005674
4.76011500 -15.03617734 -11.06620253
-0.00015160 -0.00028457 -0.00014527
3.56518944 -16.77364636 -8.99815952
-0.00018507 -0.00092203 0.00096033
-23.37429232 -2.32627647 -5.96332660
0.00071445 -0.00081253 -0.00119387
-22.22406907 -1.39517605 -8.43216627
-0.00035625 0.00016200 0.00071075
2.00310039 -12.57888370 -2.27865787
0.00035750 0.00044202 -0.00041483
1.36536042 -10.43568850 -0.37722940
0.00083285 0.00005058 0.00005833
-6.54276173 -19.31077590 2.40283405
0.00017246 -0.00020252 0.00002222
-9.17944634 -20.36744700 1.51845115
0.00045158 -0.00081679 0.00095421
-22.87091645 12.58168785 -18.70092430
-0.00082048 0.00018182 -0.00017398
-24.80225149 11.47961910 -16.87902888
0.00092280 0.00095878 -0.00004289
7.83229841 -5.79725795 11.60140345
-0.00020833 0.00057956 0.00016831
8.09048504 -2.97168385 10.98706663
-0.00116958 0.00049679 0.00057532
-7.25727470 0.82535895 -9.18743440
0.00037806 -0.00066520 -0.00066535
-9.14938459 2.99343591 -8.56637066
-0.00072129 -0.00026939 0.00003138
3.26564461 1.23591232 11.41900349
0.00015786 -0.00054895 -0.00068610
5.20618056 -0.08870609 13.38545002
-0.00054903 0.00062757 -0.00057365
6.17756494 -10.64779268 -6.59937893
0.00025052 0.00015395 0.00077659
6.57953312 -12.98223900 -8.14369097
-0.00007681 -0.00046452 0.00075903
-12.21094410 16.13302676 3.28100980
0.00063838 0.00121364 -0.00054547
-11.19034167 17.06276821 6.20720954
-0.00060768 -0.00121810 -0.00037706
-5.77728137 -3.37041974 2.31269535
-0.00081937 -0.00058736 -0.00003005
-8.53462914 -2.56661606 1.94303508
0.00002239 0.00059427 -0.00147719
3.15878702 -0.63081399 3.73544558
-0.00162345 0.00003491 -0.00014601
2.27120594 -0.99190057 1.05860186
-0.00041775 -0.00012395 0.00025596
0.58234744 11.78643208 -10.21164233
0.00024886 -0.00050099 0.00002833
-0.42325003 13.26320493 -8.22993500
-0.00042540 -0.00089225 -0.00123590
-10.03824196 -22.18570467 -15.22096575
-0.00008172 -0.00129465 0.00062440
-10.29342347 -23.44190395 -12.55730420
-0.00181501 0.00041009 0.00038474
5.38258226 6.84439631 -1.63275954
0.00022906 -0.00098531 0.00049198
3.52972110 6.09340230 -4.08703289
0.00054703 -0.00033192 -0.00069588
-5.23240274 13.03176100 0.87714580
0.00031524 -0.00016105 0.00038548
-4.90160457 15.19183660 2.81976126
-0.00060314 0.00079387 0.00083126
-2.31260551 -0.25654780 22.06123671
0.00030310 -0.00014858 -0.00024372
-1.28353191 -2.78781337 21.73096414
0.00001850 -0.00003107 -0.00002308