First atomset in PBE400 file s0015/md052.r
6.39928699 11.00897823 -20.11356831
-0.00008878 0.00019651 -0.00008962
10.05721983 -15.71793958 -1.45434167
0.00016648 0.00050361 0.00006288
-3.15401631 9.37253986 -3.22488348
-0.00015219 -0.00037237 0.00003434
15.57445045 18.51691361 -4.31841723
0.00002013 0.00019076 -0.00020620
-9.84445916 8.37072202 -21.07766940
0.00003480 -0.00026025 -0.00026888
-13.32498816 5.11127921 4.81741377
0.00003962 0.00013246 -0.00000324
3.54724724 -10.41623516 20.36855451
0.00003430 0.00033100 0.00013404
-6.32803352 12.91127485 -2.21228705
-0.00012314 -0.00010439 0.00017934
18.88670549 -10.88847417 5.72180789
-0.00017823 -0.00004441 -0.00011194
-19.18523114 6.49255127 -1.57699613
-0.00014724 0.00028032 -0.00029967
-2.39458366 5.23525296 5.68236919
0.00017842 -0.00021974 0.00033332
-4.36476110 5.54093764 -11.06250516
0.00001313 0.00007560 0.00008877
-6.90801659 11.22737817 10.38833909
-0.00011540 -0.00020632 0.00010905
-25.95618889 -5.99165471 4.87563539
-0.00028919 -0.00031585 0.00006171
-2.69357523 -2.37312766 -14.74741259
-0.00020368 0.00002738 0.00016480
0.40844122 4.60624000 -11.63699055
0.00028921 -0.00029838 -0.00019504
3.71150231 -3.85437426 -8.93604474
-0.00010909 0.00001014 0.00009105
-8.51465191 -8.08541596 13.60520683
0.00017916 0.00025154 -0.00045659
-10.53920066 1.74748552 -4.48547223
-0.00013070 0.00015035 -0.00034858
9.24639682 -3.58588406 3.44376368
-0.00047854 0.00012968 0.00008570
11.90187460 8.47913409 11.99822501
0.00020044 -0.00023323 0.00015531
-7.84766853 -4.65696284 -17.85674295
-0.00015241 0.00001473 0.00022551
8.50863305 -10.63052051 -2.06333447
-0.00002376 -0.00007345 0.00015958
1.72634526 -1.05842879 -1.48919152
0.00005868 0.00013573 -0.00005966
-24.14074881 -15.53284268 0.97634692
-0.00009145 0.00016845 0.00014276
0.65324587 9.93661855 -6.59338750
0.00009139 -0.00034905 -0.00037191
-6.11148337 -16.28957296 -6.50051685
-0.00008780 0.00008562 -0.00002660
6.24216240 3.68112181 2.12779306
0.00003591 -0.00027637 0.00011612
-12.52858525 6.21826106 -6.50581880
0.00011421 -0.00012374 -0.00009046
-4.33983977 -22.60324667 -8.87986236
-0.00002299 0.00021931 0.00009775
1.60109585 12.73648051 -22.13758884
0.00002290 0.00020950 0.00033213
6.91654053 3.31298933 -8.64933419
-0.00023823 0.00002167 0.00011838
-16.34539718 -0.81083384 11.18145821
0.00012975 0.00007533 -0.00007086
0.55253584 0.46436121 14.95970803
0.00024051 -0.00001753 0.00004653
2.74682454 -18.91644907 6.42164861
-0.00000076 -0.00014188 0.00053866
-10.48795074 3.14697640 9.16033261
-0.00000654 -0.00002398 -0.00033298
24.80092730 18.42498187 -4.22192492
0.00030153 0.00001943 0.00005280
6.31795113 -15.47577134 8.05457712
0.00008928 0.00000090 -0.00001840
16.49198896 0.30715305 26.87841377
0.00018890 -0.00007507 0.00023600
-13.60763419 14.58166774 2.30087362
0.00019588 0.00006836 -0.00009016
6.55471572 -11.03452309 -11.04161531
0.00000076 0.00000571 0.00003169
11.79696590 -0.83025019 -9.28855448
0.00006365 0.00024514 -0.00058927
-13.93672091 0.17455148 -0.33217526
-0.00019386 -0.00027992 0.00000311
4.04385234 2.46680333 -4.86648165
-0.00029913 -0.00009589 0.00027249
-3.44555591 -0.61365375 -0.61781923
0.00036054 0.00018655 0.00010925
-5.48705318 -21.00182250 19.36456137
0.00005752 -0.00032097 -0.00018832
10.28964685 18.66466517 -2.64576380
-0.00000336 0.00003888 -0.00009903
-9.68910594 -12.35363897 17.16573675
-0.00041174 -0.00031070 -0.00033459
16.47902776 -3.45973428 -9.69029313
0.00004685 0.00002061 -0.00011170
-8.55008258 -10.16487153 -21.23572070
0.00030630 0.00040809 0.00010231
2.28403661 -7.39679129 4.96051806
-0.00004063 -0.00015676 -0.00011326
16.86488011 4.99028576 1.35201310
0.00032387 -0.00007752 0.00003145
-21.90328899 13.91917567 9.65556217
0.00006377 -0.00005987 -0.00024614
2.42668889 -0.28718036 -15.41026762
0.00006863 0.00032020 0.00030231
-5.48771442 2.08877494 7.99399905
-0.00010140 0.00026207 0.00007996
3.98438628 7.85565022 13.50709332
-0.00027584 0.00006290 0.00002576
9.31620521 -7.90576649 -14.69462530
-0.00002549 -0.00002837 0.00003959
-14.20301612 -10.15078131 -6.88215184
-0.00038716 -0.00035796 0.00022006
-13.15584098 -2.96961246 7.97243486
-0.00007458 -0.00007424 -0.00007009
8.80480402 -4.88108690 -7.66429238
-0.00008348 0.00009334 -0.00007415
-1.80673784 17.73485972 13.83633010
-0.00031651 -0.00031167 -0.00040919
4.35315928 21.23223839 3.27978164
-0.00008486 0.00002846 0.00034449
-2.83683771 -10.12795379 12.46678044
0.00032515 -0.00013663 -0.00022618
20.39091584 -5.68099790 -0.49792716
0.00015229 -0.00009600 -0.00006327
4.61912810 11.28750787 -20.28906051
-0.00022686 -0.00031906 0.00011833
7.08376229 12.77335847 -19.70444681
-0.00025749 0.00037068 -0.00019459
8.36133148 -16.03411728 -0.87353381
0.00067426 0.00094746 -0.00056780
10.37959385 -16.89476197 -2.86345098
0.00030915 0.00013500 0.00046400
-4.43494621 8.31279483 -4.26753228
-0.00044636 0.00069085 0.00046367
-1.55698748 9.64298638 -4.18619668
-0.00030716 0.00065654 0.00034578
16.07537536 16.82571649 -3.86384474
-0.00051832 0.00037013 -0.00055226
15.62460254 18.52373007 -6.13571229
-0.00009066 0.00048025 -0.00011869
-10.97159587 7.76990595 -22.47716547
0.00033395 -0.00047447 -0.00093567
-8.31821348 7.18320899 -21.36001204
0.00094319 0.00066004 -0.00051408
-14.04261055 5.94471882 6.36503152
0.00052730 0.00126028 0.00031467
-12.12316475 6.36226700 4.02566315
0.00045502 0.00080557 0.00150964
5.34574202 -10.86637149 20.61005880
0.00085250 0.00027583 -0.00001517
2.68151022 -11.62541178 19.10862767
0.00045850 0.00037835 0.00042297
-5.09652692 11.57950330 -2.66727337
-0.00028217 -0.00123570 -0.00093596
-6.90247988 12.63426542 -0.42406675
0.00078952 0.00001570 0.00014258
20.25569453 -12.13179133 5.80016211
0.00078395 -0.00101983 0.00060549
19.68936028 -9.59629056 4.83093619
0.00051788 -0.00076147 -0.00028583
-21.03687916 6.24687144 -1.00327657
0.00089277 -0.00021973 -0.00147689
-19.16394152 5.31264372 -2.97014892
0.00090528 -0.00020893 -0.00078252
-0.68950756 4.60362643 6.04232860
0.00096802 0.00069071 0.00044368
-3.53434564 4.06478180 6.77799754
0.00036017 -0.00010954 0.00085823
-4.66444356 3.68670405 -11.00180740
0.00000078 -0.00037653 -0.00003044
-5.24729428 6.25588964 -12.44543543
0.00044025 -0.00024862 0.00149965
-6.74380124 11.66879165 8.54980812
0.00001050 -0.00001885 -0.00064951
-5.45026199 12.14078551 11.03942486
-0.00066299 -0.00027977 0.00024310
-25.82304978 -5.54054853 3.08156939
0.00074825 0.00017651 -0.00037358
-24.02010689 -6.07682285 5.45532386
-0.00037163 0.00026161 0.00010250
-2.97957893 -2.76762952 -16.69658079
-0.00096002 0.00004143 -0.00056380
-3.64610943 -0.77397769 -14.33866912
0.00056155 -0.00001588 0.00109241
-1.35688060 5.15339378 -11.79907595
0.00009834 -0.00044423 0.00004915
1.15188628 4.57806479 -13.39201180
0.00054942 0.00022324 0.00046154
5.52067565 -4.38380480 -8.60572254
0.00057239 -0.00000329 -0.00069679
3.09630183 -4.27322497 -7.20291215
-0.00048228 0.00050164 -0.00007496
-8.97028708 -8.98409614 12.07477227
0.00059692 -0.00022537 -0.00013939
-8.37271015 -9.51783852 14.76260179
0.00074843 -0.00083756 -0.00086455
-11.00712398 3.44608244 -5.38862929
-0.00055619 -0.00051267 -0.00096520
-8.71942195 1.88198667 -3.83519455
0.00089847 -0.00001491 -0.00007206
10.71343386 -2.94568962 2.45499855
-0.00116155 0.00038736 0.00071060
9.85271143 -3.27377174 5.31045221
-0.00027109 -0.00106829 -0.00017994
10.15165150 9.02170366 11.68538321
0.00016270 0.00044559 -0.00050547
12.94567620 9.71665239 11.03411142
0.00059160 0.00030556 0.00039904
-9.10074382 -4.71206632 -16.50572385
-0.00016816 0.00052307 0.00106568
-6.07404121 -4.50622852 -17.07597474
0.00027043 -0.00008433 0.00062071
8.61094963 -9.70695119 -0.35180888
-0.00033641 -0.00031740 -0.00078396
9.11499628 -12.43131533 -1.55426642
-0.00029598 -0.00000533 -0.00068957
2.63275297 -1.36513090 0.14047069
0.00142954 0.00016122 0.00017571
-0.04467772 -0.26194636 -1.43518927
-0.00003485 0.00122273 0.00089276
-24.53592699 -16.99862385 2.17885636
-0.00091941 -0.00028186 -0.00047603
-25.17103245 -15.66970844 -0.61445167
-0.00134729 -0.00124899 0.00084150
2.14393856 9.25740220 -7.68158534
0.00044056 0.00061707 0.00005135
-0.23049927 11.19075102 -7.63783969
-0.00116247 0.00002195 -0.00021148
-7.45522305 -15.00293292 -7.02315753
-0.00014202 -0.00062843 -0.00022023
-5.51784332 -16.75819302 -8.27928973
-0.00093275 -0.00061048 0.00089405
7.48174086 4.62286262 3.18135046
0.00003192 -0.00056476 -0.00021470
5.51761172 4.81508685 0.89743422
0.00029138 0.00157653 0.00022533
-14.06284829 5.50840394 -7.36307755
-0.00048307 0.00046359 -0.00001483
-12.08726003 7.77652135 -7.29642324
-0.00022578 -0.00011276 0.00024579
-5.17934028 -24.21636337 -9.41691157
-0.00031387 -0.00064712 0.00019767
-2.44429104 -22.93394824 -8.87022696
-0.00047426 -0.00035374 0.00023981
0.37080472 11.34940441 -22.36237481
0.00081101 -0.00066493 0.00006111
2.31851585 12.93260872 -23.97788471
-0.00010743 -0.00001650 0.00008719
6.99022347 2.00458167 -9.79140935
-0.00043067 -0.00038404 -0.00030888
6.03664238 2.74200640 -7.14951679
-0.00026914 0.00032706 0.00018179
-18.02474362 -0.78114871 10.29237154
0.00021989 0.00047803 0.00093996
-16.64627607 -1.94660059 12.78042356
0.00022274 0.00014162 0.00156010
0.77905296 1.63640157 13.49376532
0.00101275 0.00118715 0.00035344
1.75305139 -0.91910910 14.53538790
0.00005098 -0.00048345 0.00021119
3.87739998 -19.42967529 5.08943482
0.00033803 0.00012424 -0.00093045
3.79212683 -17.55311475 7.31608320
-0.00038956 0.00013801 0.00022677
-10.75383199 4.81087123 9.82367308
0.00011027 -0.00009656 -0.00081762
-10.90211057 3.26222727 7.44724271
0.00003220 -0.00044439 -0.00001884
25.86605978 16.94492087 -3.93930872
-0.00105588 -0.00020462 0.00014439
25.01755181 19.92907021 -2.82372057
0.00021476 0.00053102 0.00024425
6.06276492 -14.32517637 6.70410953
0.00081730 0.00003410 0.00052734
5.99467266 -14.29014300 9.34591576
0.00093056 -0.00058249 -0.00056409
15.24076742 -0.91469635 27.51879120
0.00001521 0.00087090 -0.00052715
17.46771580 -0.53604394 25.58876421
-0.00049063 0.00131851 0.00097439
-13.80947545 16.38426855 2.45050939
-0.00079743 -0.00023571 -0.00039613
-11.76682025 14.26947828 2.08299165
-0.00065306 -0.00008950 -0.00043936
4.86730370 -12.03609321 -10.93338905
-0.00002273 0.00100459 0.00004936
7.30519747 -11.33143247 -9.39845092
0.00050884 -0.00053446 0.00034388
11.50398141 0.49406544 -10.55048809
0.00025327 0.00058979 0.00067150
11.43874513 -0.06113326 -7.76579473
-0.00113244 -0.00052296 0.00008543
-14.95284852 1.45345476 0.55908478
-0.00002222 -0.00007578 0.00035114
-12.89535341 0.98351361 -1.72848404
-0.00061989 0.00075688 0.00160485
2.58325513 2.25734942 -5.92036606
0.00021622 0.00083065 0.00075910
3.93925246 1.11284411 -3.63436178
0.00060645 0.00079464 -0.00002719
-4.29444508 0.56004604 -1.71473649
-0.00000992 -0.00046765 0.00024236
-3.75316369 -2.39656062 -0.86550142
0.00029297 0.00076164 -0.00148529
-5.39532562 -19.36117037 18.69665724
0.00034885 -0.00017645 -0.00079779
-5.13424460 -21.86984234 17.77423893
0.00098448 0.00010899 0.00002094
12.10203534 18.48199746 -3.07484979
0.00032488 0.00072606 -0.00010252
10.18299987 20.48441995 -2.13626602
0.00093748 -0.00043975 -0.00005381
-10.96735824 -11.26205553 16.31959125
0.00046057 0.00012206 0.00113032
-9.02251922 -11.44717787 18.73504489
0.00030583 0.00000230 -0.00118908
15.04606469 -2.46458696 -10.19561466
0.00033125 0.00021261 -0.00052043
16.30183993 -5.31420561 -9.87915743
0.00034809 -0.00031793 -0.00037705
-7.40307638 -9.90837127 -19.77576660
-0.00031988 -0.00027833 -0.00036020
-8.90017696 -12.03395039 -20.85968085
0.00045944 0.00106207 -0.00057119
1.77058129 -8.73074767 3.82959746
0.00064308 -0.00052849 -0.00061733
3.21327132 -6.28925916 3.74704196
-0.00066573 0.00006349 0.00085982
18.43235982 5.68014965 2.16101858
0.00007125 -0.00020841 -0.00032915
16.61451123 3.31682966 2.09921018
-0.00023673 0.00070242 0.00055084
-21.40645685 14.69965599 8.03114721
-0.00108356 -0.00093688 0.00011770
-21.83334333 15.25466148 10.88749710
-0.00039641 0.00028569 -0.00133394
0.81406677 -0.93279906 -14.70243568
-0.00063256 -0.00042928 0.00004851
2.19610972 1.61612298 -15.92075977
-0.00057194 0.00050405 0.00042977
-6.29480260 1.50343060 6.45997148
-0.00008434 -0.00021264 -0.00025350
-7.23115510 2.65321351 8.97008472
-0.00054861 -0.00071806 0.00133775
2.50292178 6.99535682 12.78729781
0.00045295 0.00033748 0.00099234
5.00974455 6.57493342 14.42220597
0.00038611 -0.00052507 -0.00117252
8.80226804 -8.71843336 -13.08649761
-0.00107325 0.00070210 -0.00046965
9.68744976 -9.09697346 -15.92539525
-0.00031234 0.00082660 0.00128483
-14.49754351 -10.25102853 -5.01492637
-0.00162398 -0.00041032 0.00004424
-14.36918649 -8.34489625 -7.31910256
-0.00025864 0.00048149 0.00047901
-13.43577173 -4.73233023 8.23326199
0.00016940 0.00058648 0.00027900
-14.60282770 -2.24851182 9.09319288
0.00040800 -0.00095048 0.00009968
10.40370630 -3.92317139 -8.13808926
-0.00011012 0.00058571 0.00020652
9.04879094 -4.44196629 -5.71162266
-0.00030619 -0.00078878 -0.00057390
-2.05714049 18.46246177 15.45352598
0.00074542 0.00050727 -0.00103350
-2.20064065 19.08583062 12.63241510
0.00000844 0.00007070 0.00127547
6.06201675 21.39956960 3.31123128
0.00004853 0.00001420 -0.00028070
3.63902695 21.72576418 4.89524043
-0.00003980 -0.00039256 -0.00016216
-1.55289518 -10.25490869 11.30204806
-0.00011161 -0.00067304 0.00077745
-2.95362237 -8.54137632 13.38050593
-0.00015035 -0.00107761 -0.00063191
19.48047206 -7.06238267 -1.27276202
-0.00017463 0.00013689 -0.00053711
21.77573653 -5.39025512 -1.66524421
0.00015376 -0.00172611 -0.00079154