First atomset in PBE400 file s0029/md055.r
0.10103916 -3.02210708 -4.84737120
-0.00013218 -0.00018207 -0.00012241
-2.16421447 11.73262841 0.54627938
0.00001030 0.00004630 0.00007904
-6.09973117 -22.67193599 -12.50350899
0.00017671 -0.00030092 -0.00022053
11.61279774 -5.17413619 16.50062059
-0.00005194 -0.00023779 -0.00013041
-7.71470969 -8.33403562 -9.28355491
0.00018405 -0.00010670 -0.00005098
-3.69754916 3.80711802 -18.30098029
-0.00023186 0.00007399 -0.00009423
-19.60626419 -13.53242638 17.69329170
-0.00024852 -0.00025474 0.00000642
2.83692690 -18.72796053 -0.08222164
-0.00042441 0.00011416 -0.00046782
4.87162992 -16.54839078 3.67949305
0.00019624 -0.00015388 0.00045984
14.31210944 3.07812304 -0.79260344
-0.00000112 0.00017111 0.00010920
3.49590754 13.95648973 -16.17491173
0.00008543 0.00027173 -0.00012188
15.08882699 6.55951861 5.89541239
0.00011417 -0.00007198 -0.00023650
7.09556702 -0.14108972 -9.49094239
0.00004838 0.00019204 -0.00036835
6.80299742 1.90310260 21.22665436
0.00019556 -0.00018322 -0.00012669
6.95295033 14.49989448 -19.48432182
0.00019336 -0.00005522 -0.00006761
4.90052354 -4.53410824 0.38784776
-0.00039510 0.00002832 0.00018008
11.60525665 25.71221054 5.43107512
0.00010400 0.00015147 -0.00045321
-3.57592973 4.34335719 -5.05249614
0.00014845 -0.00004696 0.00040653
-15.10152351 18.22990917 7.18249802
-0.00030832 0.00010934 0.00035834
-5.06146939 12.40449480 9.16274552
-0.00005617 -0.00028728 0.00046305
17.45437826 20.80551265 14.74573052
-0.00003259 -0.00007859 -0.00021522
12.52350663 6.19514209 -11.23760178
0.00040179 -0.00002933 0.00035649
-10.81760792 -8.22821545 -1.96535436
-0.00018466 -0.00023309 0.00013384
1.53886531 -16.28016491 -12.13870608
0.00008515 0.00006874 0.00031736
-12.59758203 -0.36172716 0.72765694
0.00036778 0.00012230 -0.00026119
12.23064236 -15.75859284 -0.35116047
-0.00013124 0.00028465 0.00031373
22.18529048 12.23948097 28.87852601
-0.00013379 -0.00012324 -0.00010311
-14.94158913 7.81043493 -7.96122401
-0.00006147 0.00000210 -0.00006624
0.46358666 7.49750824 6.60509386
0.00032803 0.00007403 0.00007680
2.74791988 -1.13908382 -14.37671823
0.00005752 0.00001492 0.00003751
-9.30787684 1.40790157 -6.06682802
0.00007358 0.00036355 -0.00000944
1.64609706 -10.33813012 -8.98490813
0.00017674 -0.00027306 -0.00017272
-16.07741446 -18.18757132 -15.47457268
0.00012735 -0.00003435 0.00020231
-0.55042882 -15.45931376 -2.98076575
-0.00013087 0.00040575 0.00002061
-23.32070220 -3.35824301 1.84697242
0.00014596 0.00017452 -0.00005499
10.18624910 -10.34708140 -10.78838378
-0.00023777 0.00028201 -0.00004965
21.32112552 -0.33755813 7.69627042
-0.00017531 -0.00024426 0.00019658
-5.73838892 10.74417953 16.68253412
-0.00024404 0.00043733 0.00021742
12.11205628 -0.93759578 9.74871273
0.00001701 0.00017665 -0.00010703
21.04890529 16.44006631 10.43116203
0.00006781 -0.00003755 0.00014703
-11.41662482 -12.18477703 -4.97343186
-0.00004326 0.00018866 0.00011258
-3.90475223 -20.36509870 0.62006928
0.00017863 -0.00001655 -0.00030902
-13.86752788 3.24933358 -6.07351145
0.00000563 -0.00014232 0.00005786
6.30502551 -0.87615271 5.88752564
-0.00015884 -0.00021056 0.00014602
12.41427969 -7.04604545 -14.87963047
-0.00001138 0.00029317 0.00009524
-9.67141463 20.55273052 -3.26177720
0.00011069 0.00016546 -0.00008960
14.03741832 10.19422060 9.32311123
-0.00003578 -0.00014285 -0.00015444
-1.47593837 -8.11731122 17.69483769
-0.00005626 0.00002453 -0.00021724
6.78983230 -7.83912865 -7.13464533
0.00025754 -0.00028066 0.00008466
-17.93398474 -8.99869237 -2.18569200
-0.00009374 0.00004050 -0.00006530
16.29307318 -7.70232710 -18.64073788
-0.00016105 -0.00018422 -0.00015501
-16.43286637 10.06026660 0.74130996
-0.00012155 -0.00024446 -0.00007470
5.78446518 9.63246840 10.31765427
-0.00007943 0.00004321 -0.00032695
-20.53302714 25.89738613 -10.99017406
0.00027716 -0.00034596 -0.00004605
-6.50835423 5.28737431 14.10602100
-0.00041613 -0.00005941 0.00006072
-2.93407435 -14.37118388 -11.04131814
-0.00020810 -0.00032877 0.00000757
-7.03174550 10.36988347 -21.15314409
-0.00001312 0.00007973 -0.00007639
-6.77749926 -4.63290511 0.37785193
0.00023505 0.00001510 0.00040147
20.63009483 -4.60736622 -17.43104820
-0.00010171 0.00015443 0.00002270
-1.19119461 1.00495561 -8.69820300
-0.00026115 -0.00014634 0.00027129
4.86787876 -5.68514397 10.79426737
-0.00020392 -0.00015166 0.00007674
-5.28387101 -8.75505066 -2.11070400
-0.00021845 0.00027985 0.00014192
-3.31267300 -1.65993454 -1.20253651
0.00016932 0.00019260 0.00001071
4.83294511 -2.26205363 18.56791192
-0.00024776 0.00022821 0.00019945
-0.72789338 -2.34247025 -6.45590755
-0.00102790 0.00029231 0.00007642
2.04370834 -3.08667320 -5.13374899
0.00094110 0.00047889 0.00017973
-1.21382162 10.64362579 -0.82890168
-0.00031025 0.00031429 -0.00070167
-3.36704990 10.40506025 1.21038041
0.00014658 0.00014175 -0.00103072
-5.72658781 -24.06821668 -11.33855446
-0.00007632 0.00035218 -0.00133387
-4.46418705 -22.86421783 -13.37200861
-0.00022275 0.00092923 -0.00003346
13.08907994 -5.94999572 15.58512110
0.00066414 -0.00100937 0.00003621
10.15409760 -6.09826425 15.95906830
0.00039130 -0.00013709 0.00048437
-6.77087584 -9.53207457 -8.24937547
-0.00072512 0.00062290 0.00010448
-8.32971793 -9.08564259 -10.93484333
-0.00109104 -0.00047165 0.00019423
-3.97107880 3.79443167 -20.28754327
0.00007999 -0.00026801 0.00007179
-5.40758617 4.64697927 -17.82394704
0.00169844 -0.00020003 0.00017333
-20.93478309 -12.68585518 16.51689987
0.00098446 0.00083215 -0.00003913
-18.84751324 -12.17803652 18.73752852
-0.00003707 -0.00067350 -0.00046375
1.43428942 -19.81191989 0.17817006
0.00055261 -0.00010444 0.00001996
2.31251970 -17.70076182 -1.50528737
-0.00026075 -0.00013151 0.00096105
4.04791901 -17.44979627 2.09520831
0.00011071 -0.00046874 -0.00008485
3.46877208 -16.25564885 4.81798228
-0.00037670 0.00033486 0.00081180
15.86887176 3.04435126 0.07315667
-0.00075007 0.00074427 -0.00009581
12.98481687 1.95945820 -0.02110980
0.00037082 -0.00067889 0.00058209
3.95378774 12.58487653 -14.84971697
-0.00023381 0.00084401 0.00012526
3.78830668 15.60012547 -15.17019189
0.00016685 -0.00045527 -0.00017323
14.65471754 7.65181571 7.36834416
0.00017843 -0.00019962 -0.00072699
13.70254842 5.30982027 5.79100015
-0.00128661 -0.00031757 0.00007031
5.75706020 0.99948842 -10.00988559
0.00033111 -0.00084500 0.00066203
8.06234882 0.80410394 -8.30849024
-0.00061350 0.00006879 0.00056661
5.22298358 2.72647927 21.80357995
0.00018926 -0.00053091 0.00089636
6.24603296 0.39541037 20.42855568
0.00088940 0.00088903 0.00011402
5.54424700 13.99100300 -18.30513146
0.00056640 -0.00015936 -0.00088035
7.67114510 13.21634013 -20.70048300
0.00051456 0.00019387 0.00068592
3.10472406 -4.11606695 0.74594007
0.00068283 0.00016024 0.00038057
5.53251767 -4.46219689 2.06786579
0.00018804 -0.00034024 0.00055600
11.90780961 24.22669194 6.62317744
-0.00026756 0.00077181 -0.00039197
11.57191295 24.93871906 3.74563248
0.00102037 0.00040898 0.00050658
-4.75194799 4.42843470 -6.59703781
0.00044928 0.00038273 -0.00039023
-2.20852307 3.12020236 -5.55126110
0.00068076 0.00008360 -0.00022796
-15.44445571 16.85012290 5.84994208
0.00077924 0.00024743 -0.00045982
-15.97482899 17.88392984 8.70670506
0.00064430 0.00095294 0.00040921
-4.12349957 11.16002176 10.18630874
0.00038048 0.00005431 0.00082171
-4.32436409 12.35402447 7.55069297
0.00000296 0.00000566 0.00031714
16.37829496 19.25516334 15.09493620
-0.00019586 0.00055366 -0.00125028
16.54736674 22.10736247 15.73981469
-0.00108725 -0.00084476 -0.00023032
10.71524333 6.55588669 -11.03091324
-0.00106861 -0.00030211 0.00008644
13.24802187 7.65119485 -12.02828160
-0.00051466 0.00067137 0.00034299
-12.36624663 -7.95367538 -0.87331227
-0.00014617 -0.00005418 0.00119261
-11.31477000 -9.51213623 -3.20932456
0.00021846 -0.00006554 -0.00063812
1.10866080 -16.19911602 -14.05821441
0.00063800 0.00018540 0.00042321
3.16114101 -15.27621536 -12.16673599
0.00024306 -0.00085605 -0.00026155
-12.18473258 -1.82657869 -0.45085158
0.00002388 -0.00166597 0.00117475
-14.04527162 0.63611168 0.11660945
0.00085849 -0.00009449 -0.00118688
13.21560457 -17.33742149 -0.78873518
-0.00055283 0.00073097 0.00003152
13.52121560 -14.69655242 0.41814749
0.00102063 0.00007872 -0.00007987
23.54437789 13.44759435 29.28165213
0.00009581 -0.00024340 0.00060602
22.17829817 12.10450678 26.87901216
-0.00058017 0.00072097 0.00001612
-16.54229885 8.18002958 -7.32004691
-0.00029066 0.00067249 0.00113893
-14.04146598 9.30296942 -7.47726248
0.00026805 0.00047641 0.00026948
-1.16026715 6.33976169 6.11835404
0.00006602 0.00055761 -0.00044566
-0.31982529 9.18377854 6.17382778
-0.00071427 -0.00061127 -0.00097990
3.81225277 -0.79824605 -15.88066030
0.00038235 0.00044517 -0.00046670
0.85021341 -0.81110122 -14.85578911
-0.00001253 -0.00060551 -0.00046117
-8.80981993 2.29522631 -4.56555907
0.00039067 0.00086936 -0.00024640
-10.96178506 2.12465344 -6.60986063
0.00033821 -0.00008169 -0.00063270
1.08576640 -10.32093965 -10.70139305
-0.00047622 -0.00036999 -0.00025888
0.47197214 -9.40503997 -7.85054881
-0.00028804 -0.00088313 0.00027271
-15.94259758 -19.80870828 -14.60929123
-0.00015352 -0.00023066 -0.00053394
-16.81922817 -18.29923952 -17.25393333
-0.00104421 -0.00010643 0.00101357
0.70686174 -14.75574847 -4.16856973
0.00000618 -0.00054673 0.00035262
-1.60636272 -16.62988530 -4.04480517
0.00042788 -0.00013331 0.00062249
-24.38473157 -3.86454590 3.21562109
0.00089464 -0.00104584 -0.00076352
-24.54679099 -3.17282998 0.53429239
-0.00151086 0.00049763 -0.00054719
9.34881568 -9.53959699 -9.32337042
-0.00006266 0.00072781 0.00023787
10.81616069 -8.90013469 -11.89592758
-0.00030485 0.00067990 -0.00112080
21.31442706 1.11051653 6.39745337
0.00073482 0.00007205 -0.00015973
20.97974010 -1.80588403 6.63846071
-0.00038813 0.00042789 -0.00000112
-4.35576334 10.24615494 15.58872475
0.00058565 0.00082550 -0.00095849
-4.81798370 11.31574455 18.34251559
0.00002697 -0.00004778 -0.00039834
11.04230829 -0.62621308 11.17407554
-0.00007733 0.00012710 0.00002047
13.68431416 -0.06627745 10.03864654
0.00024970 0.00048181 0.00093970
20.85879417 17.10164179 12.22901548
0.00024276 0.00014146 0.00015458
19.95013182 14.95254379 10.16516651
-0.00034640 0.00001908 0.00043318
-9.73726463 -12.24723956 -5.77493181
-0.00022025 0.00090366 -0.00033363
-11.29417923 -13.25576673 -3.36953563
0.00079044 0.00036911 -0.00016860
-3.78487679 -19.23709300 -0.83449701
-0.00073285 0.00032762 -0.00017732
-3.87506984 -22.23317834 -0.00900629
-0.00064224 -0.00007123 0.00013303
-13.59018455 4.97020731 -6.76834811
0.00079655 0.00072907 0.00034548
-14.74962949 3.72028975 -4.55158447
0.00094592 0.00043246 -0.00016203
7.71917713 0.40164653 5.52011308
0.00014778 -0.00063244 0.00034134
7.43805933 -2.40846519 6.43606939
-0.00107341 -0.00008816 0.00053477
13.08520492 -5.83665449 -13.66627964
0.00054569 0.00076166 0.00028937
10.76764225 -6.15841359 -15.32799957
-0.00098223 0.00053892 0.00075646
-10.62257421 19.36924864 -4.32888472
-0.00026161 0.00068297 -0.00049294
-9.53601412 22.18232166 -4.20967131
0.00047907 -0.00011998 0.00119938
15.40028533 11.45665918 9.27071829
0.00019857 -0.00015030 -0.00089451
12.52386961 11.20188780 8.93061752
0.00104654 -0.00068544 0.00042657
-0.84036647 -6.29140072 17.83665823
-0.00081268 0.00042872 -0.00038527
-2.58670035 -8.84949735 19.03418719
0.00034513 -0.00069588 -0.00019230
6.86312419 -8.17804172 -5.28645010
-0.00023127 -0.00047243 0.00029768
5.07913066 -8.34938941 -7.41982313
0.00006297 0.00044363 -0.00016567
-18.51670336 -7.47942234 -1.40878979
0.00135369 -0.00029970 0.00019263
-17.87741519 -10.13544376 -0.68116205
0.00024121 0.00025828 -0.00185222
14.95357563 -7.11506680 -17.39739959
0.00008143 0.00029642 -0.00061007
15.45580977 -7.32249397 -20.18724254
0.00014790 0.00022014 0.00051638
-15.32521191 8.68445321 -0.00882452
0.00023765 -0.00016117 0.00085161
-17.13479043 9.10098443 2.24385894
-0.00044429 0.00068394 0.00073478
7.01055313 10.03473234 11.58035498
0.00003342 -0.00065969 -0.00051568
6.65828504 8.54233610 9.15724803
-0.00003166 -0.00023342 -0.00078786
-20.35433839 24.65092091 -12.43866292
-0.00065255 -0.00131111 -0.00062610
-21.24282946 27.68881392 -11.65351549
-0.00045152 -0.00072530 -0.00104656
-6.34316329 3.43719880 13.34601228
-0.00033260 -0.00063865 0.00072024
-8.56748908 5.56594077 13.99896364
0.00078836 0.00019892 -0.00070595
-3.94686826 -15.93004886 -10.90362197
-0.00015584 -0.00109690 0.00050590
-1.08899338 -15.01207215 -11.22830136
0.00071272 -0.00112512 -0.00068146
-7.63980341 9.03694008 -19.89552597
-0.00032319 0.00028977 -0.00081515
-7.44356504 12.07858053 -20.51380764
0.00057975 0.00015841 0.00091323
-8.08423802 -3.92114290 -0.73013120
-0.00067057 -0.00069412 -0.00117776
-6.13286346 -6.10360976 -0.51695133
-0.00102065 0.00037456 -0.00035368
19.07697721 -5.56531278 -17.83980739
0.00014047 0.00034672 -0.00049440
21.20477000 -5.34814525 -15.80050174
-0.00038162 -0.00124759 -0.00098301
0.19964027 1.18889482 -9.92069251
0.00123941 -0.00042953 -0.00101092
-2.74572676 0.54902103 -9.64945771
0.00132599 -0.00086104 -0.00005450
4.12342431 -6.49065631 12.19464062
-0.00022338 -0.00015225 -0.00036387
3.96848437 -3.89564508 10.50524861
0.00043368 -0.00118180 -0.00064127
-6.96436825 -9.77392852 -1.96026238
0.00037690 -0.00089163 -0.00017452
-4.08356104 -9.74205407 -0.94877242
-0.00065460 0.00040453 0.00085283
-4.90393453 -2.71719971 -0.98852555
-0.00017277 -0.00000679 0.00117459
-2.57536815 -2.30488256 -2.91861623
0.00087626 0.00003780 -0.00009095
5.84812908 -3.26139257 19.68230606
0.00093731 0.00059037 -0.00056579
5.91240581 -2.19796845 17.07127913
-0.00008615 0.00021046 -0.00075064