First atomset in PBE400 file s0018/md107.r
-20.14645840 -3.36185676 -24.83942351
0.00007934 -0.00004700 -0.00029458
-7.34952721 10.62093875 21.94969996
-0.00011158 -0.00017353 -0.00027763
-14.54233959 16.34190176 -8.20281793
0.00003450 -0.00017020 0.00000343
-16.05127524 -10.22849398 10.97225938
0.00028337 0.00036796 0.00032955
7.32303276 -2.59095453 -14.86093896
-0.00011260 -0.00025853 -0.00013781
-8.13839774 0.90159848 -2.05424398
-0.00011900 0.00018937 -0.00037042
-3.03871746 -11.83006794 11.35731298
-0.00018167 -0.00036617 -0.00009780
-3.24776182 -0.74096555 19.30497764
-0.00024585 0.00005648 0.00007705
16.51231102 -19.68624073 -9.36595236
0.00005965 0.00016748 -0.00004030
2.00182233 -5.24622884 17.37813646
-0.00012914 0.00010963 0.00011703
-5.37363607 15.11092437 -6.81138372
0.00004630 0.00011298 -0.00012977
13.55246801 -9.77755715 4.10102439
0.00005800 -0.00025512 0.00019458
12.10225338 -14.76951636 -20.09699607
0.00009144 -0.00015339 -0.00015998
-9.98025659 3.10453950 -21.18967890
0.00025755 0.00021420 -0.00031578
9.89975015 9.28799515 -1.29089410
-0.00028224 -0.00010035 0.00002991
0.85897784 0.39071322 -12.19336326
0.00005738 -0.00018880 -0.00022823
19.80176826 -5.48397793 11.93396978
-0.00000473 -0.00020395 -0.00002524
-10.93277357 9.84393040 17.32469790
-0.00008443 -0.00027939 0.00000490
-7.13138064 1.57353681 -16.62633236
0.00018363 0.00030316 -0.00019046
13.02720509 3.91558740 -13.53425158
-0.00007245 0.00001424 -0.00027303
0.87746858 -7.84609064 5.36860217
0.00031018 0.00008453 -0.00002642
1.31078506 -1.03301668 2.51660338
0.00002778 -0.00013435 0.00033601
-15.60696669 -19.67022879 -6.62500815
0.00013309 -0.00010659 -0.00012127
-14.88913492 20.42421697 0.37440192
-0.00015444 0.00017744 0.00006335
-4.47179962 10.56512154 -20.15433631
-0.00006352 0.00017000 0.00023264
24.51658572 -20.67568312 18.73926950
0.00005160 0.00009599 -0.00005969
6.74578018 5.74145781 -1.28699154
-0.00020371 0.00018599 0.00005057
13.22125326 19.67455917 -2.36135947
0.00005459 0.00001687 -0.00012283
3.99374792 5.64700623 -13.30706170
0.00016881 0.00043218 0.00024014
2.79240344 -4.89122983 -10.95186770
0.00025881 0.00007273 -0.00015235
0.54927467 15.87879987 23.93052271
0.00027450 0.00014248 -0.00014378
4.33769229 -16.60695980 4.80911496
-0.00001675 0.00002664 -0.00007290
4.48688608 -9.29026140 -5.82930707
-0.00003224 0.00005497 0.00052619
-0.56665008 -20.16912788 0.68054514
-0.00028533 -0.00025824 0.00031292
-9.49931030 -7.82504255 8.63587232
0.00004948 0.00002021 0.00006597
20.01355223 27.68002936 -18.28529448
-0.00058910 0.00023722 -0.00015453
20.94842571 -5.81538377 19.80236428
0.00002914 -0.00000072 -0.00003688
-27.77759489 -8.57984006 -16.58481989
0.00002665 -0.00014500 -0.00009620
8.02898153 -13.98024649 6.57005058
0.00001309 -0.00005693 -0.00031232
-17.99562920 14.01035568 -19.76536837
0.00008966 0.00001304 -0.00025257
14.06674951 11.89913083 12.32028323
-0.00033439 0.00034340 0.00030429
2.81229473 -3.13697418 6.89135597
-0.00009140 -0.00035024 -0.00022023
-14.13609419 -2.71445736 -10.77584710
0.00052855 0.00033788 -0.00027532
-3.77934503 -2.82256362 2.15084443
0.00014213 -0.00014301 0.00000472
-6.80274844 -3.51919876 5.99435647
0.00012779 0.00027401 -0.00022546
9.06224214 17.27924096 -18.77015239
-0.00000114 -0.00015751 0.00012230
-5.92073945 8.23600415 -6.81446475
0.00000238 -0.00028653 0.00009513
-1.45672292 7.78159457 8.77285779
0.00010732 -0.00025985 -0.00014186
19.74585168 -0.37762856 -9.70242253
-0.00044175 0.00007485 -0.00000551
8.39436307 1.66551126 2.14241209
0.00001857 0.00000942 0.00011169
13.48645907 17.39029377 16.24425126
0.00038309 0.00020627 -0.00022472
6.55060518 13.07776412 -1.18632865
-0.00045685 0.00000307 -0.00010285
-17.10726416 -15.57811454 13.96896537
0.00003357 -0.00006167 -0.00024461
-8.01315943 -30.62077879 0.39533814
-0.00022333 -0.00027983 -0.00008159
4.71348171 -0.21058715 15.60617381
0.00008608 -0.00038224 -0.00040174
0.63463759 -12.47209442 -4.27110595
0.00008621 0.00017654 -0.00001333
1.89556452 9.51351938 24.53241900
-0.00007569 -0.00015445 0.00012991
2.06444755 10.41641436 -9.29138333
0.00025412 -0.00002643 0.00029767
-15.52025318 2.20796468 7.46160190
-0.00037141 -0.00006552 0.00028409
14.36234986 20.73514862 11.81867904
0.00028965 -0.00001880 -0.00008247
-12.82124765 8.57784717 -12.56215533
0.00006672 -0.00027561 0.00007751
1.82076266 -9.16567678 10.46526584
0.00012086 0.00003756 0.00056106
-1.02342798 -16.66547123 -7.76512954
0.00028997 0.00004034 -0.00011208
-10.82818723 3.35928498 -5.84393428
-0.00020381 0.00019288 0.00009098
-20.36767396 -3.99130375 -26.61938639
0.00111565 0.00010199 -0.00044214
-18.18563244 -3.33903280 -24.52593600
-0.00101585 0.00060763 -0.00059685
-7.08848843 12.40670848 21.51908746
-0.00041182 0.00050318 0.00064174
-6.93572640 9.71551858 20.37816480
0.00029321 0.00053084 0.00059348
-16.21224459 15.81481930 -7.31568132
0.00098847 0.00019016 0.00025926
-14.62193216 15.36999438 -9.77383399
0.00016614 0.00083195 0.00116792
-17.74821284 -10.73139521 11.23723701
-0.00025603 -0.00052016 0.00064982
-15.55574155 -10.62298781 9.17876704
0.00078465 -0.00014978 0.00045090
8.26685973 -2.90807491 -13.17069027
0.00107278 -0.00012198 -0.00018517
8.02195758 -3.74260512 -16.01521780
0.00092913 -0.00053471 0.00000907
-9.08847388 1.68444649 -3.49263050
-0.00038350 -0.00008438 0.00025590
-8.63122788 2.03905239 -0.62750145
-0.00069251 -0.00027119 -0.00120027
-1.76061769 -10.59750915 11.79903029
0.00057034 -0.00047890 0.00027235
-4.21196409 -10.78984503 10.30554619
0.00032431 -0.00045486 0.00053207
-2.02188329 0.74187916 19.34164344
-0.00022879 0.00055312 0.00057457
-4.89890086 -0.27276174 19.69048890
0.00046270 -0.00088455 -0.00044726
15.62288189 -20.39815826 -7.90679929
-0.00039039 -0.00042513 -0.00011977
15.18447057 -19.88431917 -10.61783744
-0.00028565 -0.00055584 -0.00033373
2.78542597 -7.07018561 17.44640923
-0.00054863 -0.00005344 -0.00015215
0.24076448 -5.42063882 18.22850011
0.00062764 -0.00052206 0.00019670
-7.01441434 16.10638000 -6.68624016
0.00048225 0.00025849 -0.00007061
-4.50396551 16.13620769 -8.09532358
0.00040449 -0.00038712 -0.00006120
13.74798095 -11.64252617 4.10633698
-0.00068270 0.00059542 -0.00030714
14.61635959 -9.17371557 2.63383453
-0.00066098 0.00117670 -0.00005429
11.58357086 -14.69386697 -21.88627028
0.00015826 0.00067353 -0.00030643
12.92433380 -16.34490084 -19.76956690
-0.00058395 0.00044212 -0.00032264
-9.19126293 2.63537636 -19.39060835
-0.00006554 0.00070037 0.00080020
-11.75228745 2.31637424 -21.17443495
0.00103567 0.00083461 -0.00021209
8.53845960 7.95863221 -1.53525870
0.00047387 0.00106482 0.00031388
10.81974860 9.54446182 -3.00669554
-0.00020868 -0.00010662 0.00071890
1.43250379 2.02523693 -12.26374522
0.00072398 0.00080473 -0.00033330
-0.79801644 0.32497231 -11.39007339
0.00032603 0.00039599 0.00009483
19.67041351 -3.65290807 11.85478207
0.00011008 0.00018501 -0.00039961
20.02916174 -6.25938210 10.29817720
0.00033032 -0.00023796 0.00129594
-11.23019067 11.47014418 16.55667371
0.00012745 -0.00110372 -0.00122528
-9.10603748 9.75392369 17.24607926
0.00012898 -0.00002161 0.00036492
-5.61685721 2.60808996 -17.04318183
0.00013840 0.00000659 0.00000212
-6.81994688 -0.18524636 -17.07185653
0.00068378 -0.00006081 -0.00003998
13.89851388 3.84835038 -15.06689377
0.00059289 0.00028315 0.00006316
12.51579265 5.74086772 -13.25148709
-0.00029044 0.00042308 -0.00019428
1.36276910 -6.12846846 5.97784964
-0.00019768 0.00044351 0.00048084
0.45887088 -7.64882001 3.49294675
0.00059888 0.00075345 -0.00031545
2.05245346 -1.68715577 4.16794995
0.00061102 -0.00019738 0.00052753
1.97629892 -2.03235864 1.06450767
0.00011839 -0.00066602 -0.00065422
-15.73630150 -18.05472832 -7.61707698
0.00101786 -0.00083613 -0.00066156
-16.62860087 -20.96799343 -7.51363495
-0.00057293 0.00048263 0.00039567
-14.65519346 19.31876853 1.93445152
0.00009898 -0.00019742 -0.00020105
-13.36173052 20.14266378 -0.72590389
-0.00081035 -0.00076492 0.00019224
-4.38331709 8.72828160 -20.10764867
-0.00021906 0.00070921 0.00096095
-5.18107926 10.85567819 -21.88593772
0.00023789 -0.00068468 0.00028958
25.10726743 -20.46122646 20.54777065
-0.00033473 0.00093729 -0.00019605
26.08538658 -21.55476341 18.11066191
0.00031036 0.00032519 0.00000037
6.76994021 5.64839501 -3.15733676
0.00063857 -0.00026189 -0.00039542
7.68947299 4.15648014 -0.85190419
-0.00014504 0.00052085 0.00046544
14.04139727 21.37626041 -2.00906619
0.00003030 0.00024591 -0.00023197
13.76030328 19.16916997 -4.16350357
-0.00091144 -0.00046558 -0.00062421
5.14457567 4.52728515 -14.19137439
0.00048398 0.00016762 -0.00019345
3.02612598 6.49490205 -14.74673526
-0.00029148 0.00057014 0.00013669
1.63477292 -3.73902095 -11.82237424
0.00024798 0.00005705 -0.00013540
2.20488200 -5.09551510 -9.14780860
-0.00068150 0.00007091 0.00008335
1.52134950 17.43096309 23.83361941
-0.00048004 -0.00036686 -0.00113197
-0.93956684 16.12040821 22.62967069
-0.00034126 0.00022906 0.00094168
3.60994111 -15.25251831 3.64593206
0.00105010 0.00020314 0.00044454
4.07474860 -18.09720089 3.70725611
-0.00074844 -0.00047753 0.00062698
5.40328224 -9.72021041 -4.19006025
0.00082998 0.00080230 0.00065503
3.60230093 -10.81000667 -6.30804334
-0.00004880 0.00006817 0.00118608
0.39586082 -18.62185399 0.97826367
-0.00115210 -0.00038817 -0.00045357
0.28934315 -21.74204428 1.31147658
-0.00027658 0.00006486 0.00047885
-11.23691875 -7.18681459 8.95040712
-0.00044324 0.00018455 0.00006492
-9.41815159 -8.70539933 6.86636000
-0.00029460 -0.00001002 -0.00120146
20.90820170 28.87534242 -17.22235115
-0.00053982 0.00093583 0.00068705
21.24495203 27.24175871 -19.60918895
0.00070738 -0.00044713 0.00083159
20.34186422 -4.05137240 20.25419101
0.00111216 -0.00020882 0.00004662
19.63407603 -6.69811173 18.50664886
-0.00029457 -0.00035877 0.00063228
-25.97514713 -8.39894964 -17.25967957
-0.00012738 0.00052056 0.00124414
-28.04645294 -10.23641049 -17.59875032
-0.00041127 -0.00020551 -0.00020628
6.75523723 -15.28998641 5.53614331
0.00028640 -0.00094879 0.00007122
9.64249545 -13.99714665 5.59634798
-0.00010826 -0.00010068 0.00085113
-19.73416552 14.23390443 -19.06434274
-0.00079483 0.00011386 -0.00082555
-17.34939180 12.48645558 -18.79488603
0.00049113 -0.00037322 -0.00055952
15.82700069 12.01269271 12.76660642
0.00099571 -0.00002998 -0.00002952
13.90282403 13.05167465 10.72054630
0.00008576 0.00042307 -0.00086043
4.29959602 -2.20359857 7.59228065
-0.00057299 -0.00035484 -0.00025862
1.34232781 -2.33380219 7.80530850
-0.00015710 -0.00053222 0.00034058
-14.76013092 -4.35949210 -9.85448768
-0.00088993 0.00060254 0.00117623
-12.25537655 -2.51403782 -10.53722079
0.00029388 0.00076318 -0.00031120
-4.69777500 -1.55880469 1.10761486
-0.00120570 0.00080822 0.00012715
-2.17114010 -2.01164840 2.37810245
-0.00120644 0.00016765 0.00042407
-5.70330877 -3.70590634 4.48822465
0.00025983 -0.00049900 0.00079984
-7.47374724 -5.19631084 6.37023125
0.00093038 -0.00045719 -0.00044660
10.75537311 16.39656811 -18.67546513
-0.00021740 -0.00000415 0.00034160
7.97431659 16.00912658 -19.51739256
-0.00001133 0.00006933 -0.00087695
-4.00606434 8.19550220 -7.07426982
-0.00092052 -0.00047222 0.00001171
-6.32301614 6.38096026 -7.39871259
0.00072128 0.00006760 0.00048722
-0.91667413 6.71705194 10.06152935
-0.00099643 -0.00007663 0.00042999
-2.10755727 9.30482380 9.83618395
0.00004964 -0.00090294 0.00069978
20.28684931 -0.68323979 -8.00499657
0.00057161 0.00012939 0.00062809
18.58103425 1.10996871 -9.69162853
0.00114822 0.00124473 0.00019243
8.26345711 -0.21417134 1.83126322
-0.00042441 0.00041228 0.00110503
7.87731047 1.93998632 3.87848573
-0.00040463 0.00010999 -0.00085657
13.79046258 17.85629811 14.51133481
0.00089497 -0.00078660 -0.00004820
11.98150881 16.29145959 16.26910126
-0.00144058 -0.00036701 0.00052985
7.89244317 11.68786442 -1.08524525
-0.00029265 0.00002646 -0.00027547
5.99480931 13.37462877 0.65966137
-0.00020165 -0.00029570 0.00031230
-15.66550473 -14.60482632 13.38988126
-0.00103290 0.00046238 0.00000531
-17.86794337 -16.70150150 12.74748752
-0.00027963 -0.00163075 -0.00082027
-6.22386140 -30.26046867 0.41438915
0.00018090 -0.00043989 0.00039706
-8.80642379 -29.58459315 -0.93973034
0.00045109 -0.00077789 -0.00005743
3.64617983 -0.66338608 14.11530693
-0.00077145 0.00099774 0.00106151
5.19358897 -1.78159811 16.43113206
-0.00075073 -0.00044123 0.00109298
0.09640372 -14.14745782 -3.48785278
0.00046142 0.00029054 -0.00031775
0.34259342 -12.42323512 -6.03653731
-0.00002612 -0.00146428 -0.00095206
3.01416273 10.76675093 23.84787022
-0.00023486 -0.00005564 0.00029658
0.58222924 10.54033501 25.27325097
0.00015701 0.00018158 0.00058968
3.78548527 9.54224859 -9.34641952
0.00056420 -0.00064502 -0.00102357
1.97021943 11.19422360 -11.04878512
0.00006630 -0.00014517 -0.00001385
-15.96302876 0.38019121 7.97869159
-0.00054498 -0.00031756 0.00097733
-13.76392614 2.48372281 8.07215321
-0.00041022 -0.00022686 0.00030901
14.72705564 20.69527051 10.00745573
-0.00034363 -0.00013711 0.00006564
15.55870087 21.99370731 12.42333863
0.00086267 0.00033804 0.00000179
-14.08532236 9.05204079 -13.85342068
0.00140754 0.00035016 -0.00041526
-11.57479803 9.94890516 -12.20535477
-0.00053831 -0.00024580 0.00084286
1.83721676 -9.22488768 8.64011862
0.00032882 0.00000673 -0.00026213
2.63625662 -7.51089168 11.02921980
-0.00088475 0.00111100 0.00031527
-0.02045752 -17.75182795 -6.55598921
-0.00090172 0.00135603 -0.00053961
0.38445524 -15.39783224 -8.45766022
0.00032555 0.00014810 0.00027160
-10.60469274 5.00517880 -5.12720508
-0.00056214 -0.00045505 0.00001112
-12.62310256 3.13362449 -6.28233029
-0.00180526 0.00021984 0.00036084