First atomset in PBE400 file s0001/md093.r
2.88395305 14.68734023 -4.82405115
-0.00024057 -0.00003636 -0.00032830
28.83665446 18.46413098 14.45712622
-0.00023611 -0.00001662 -0.00009193
-7.22449207 -13.73644424 2.44352810
0.00028634 0.00012616 0.00020036
2.93731978 15.05705445 -12.41712741
-0.00020274 0.00016582 0.00006987
1.65320155 0.01910851 1.11118513
0.00000156 0.00000635 0.00044593
6.07459867 -16.11722746 -15.75749120
-0.00007943 -0.00010639 -0.00010647
1.78858314 3.90997745 -28.67297856
-0.00034779 -0.00015935 0.00036296
-6.71341448 -3.83554758 2.37917129
0.00018560 -0.00001028 0.00011287
-18.29783621 -3.49973820 -2.73900764
0.00030677 0.00008393 0.00003414
25.73070041 -9.76170972 -17.73918997
-0.00019456 0.00021150 -0.00016819
-5.72587878 22.67828047 20.19497266
0.00026390 -0.00030917 -0.00022931
-22.54385112 -3.33642472 -12.97541215
0.00007480 -0.00010279 0.00001801
26.95071299 7.45035286 -9.02498488
0.00009384 -0.00009731 -0.00029022
1.66488809 7.91688594 -23.11158639
-0.00021871 -0.00016533 0.00014855
-2.55896810 26.46329585 -2.62818741
-0.00028003 -0.00003102 -0.00016187
-32.08387029 -5.91881054 16.25988247
0.00021692 -0.00014564 0.00001856
8.11295221 14.34455048 21.60095932
-0.00027811 0.00019147 -0.00012898
-11.29136122 -15.20812034 4.94162034
-0.00028245 0.00023938 0.00006531
9.42281587 2.78175340 -8.37633139
-0.00013413 -0.00001440 0.00025931
11.81352243 1.37381410 28.61193603
-0.00020452 0.00007705 0.00009541
6.16472927 -2.57357100 2.71983785
0.00019586 -0.00009802 0.00016804
-6.23553991 0.82442006 9.89387639
-0.00016005 0.00021424 -0.00016650
-6.91017173 -18.70952208 1.24666824
0.00012942 -0.00013960 0.00003380
9.82495012 -22.41290201 22.24349973
0.00001977 -0.00013389 -0.00006408
20.59544267 8.22575309 -1.71264373
-0.00009179 0.00029533 -0.00013479
0.48098280 21.53013103 -4.29594486
0.00000557 -0.00034180 -0.00018954
-9.24688812 -12.03823303 11.19113608
-0.00050092 0.00053000 0.00032850
7.56418400 9.65728663 -7.03716350
0.00007900 0.00013515 -0.00015525
11.74704271 -3.49571758 24.27011732
-0.00038840 0.00004797 -0.00007084
-19.56402857 0.15804831 7.76318646
-0.00004140 0.00015867 0.00030858
-2.75146529 -14.86836132 5.81921799
0.00017517 -0.00001644 -0.00016842
-15.83096888 -4.15022326 9.61436636
0.00000904 0.00023054 -0.00045659
-13.29823713 0.42709128 9.51984859
-0.00010697 0.00009513 -0.00037315
-3.41807529 -4.27866006 -7.03327477
-0.00004624 -0.00005846 0.00025697
6.97594785 3.19242354 4.38663347
-0.00002324 -0.00021510 0.00008123
-10.22593615 7.15309222 -2.21632744
0.00024379 0.00005982 -0.00025660
4.90453939 1.98907367 -10.89073644
0.00001642 -0.00001107 -0.00024992
8.90948961 -29.34399438 18.02517969
-0.00015198 0.00021939 0.00021233
-1.39931722 -21.50345175 10.52009592
0.00021552 -0.00035727 -0.00012135
-4.80032217 -10.86079839 8.89470535
0.00012375 -0.00026030 -0.00000417
6.78754256 -30.28302026 5.36793661
-0.00022214 0.00019712 -0.00007557
4.66576821 -20.08151114 -0.78204420
0.00007452 0.00024946 -0.00000843
-33.41428075 -10.01082691 -2.68727258
-0.00031982 0.00006517 0.00043076
16.14388858 5.06400570 6.63750017
-0.00020274 0.00004507 0.00025093
-18.88197876 -13.04894647 -26.06696928
0.00029086 -0.00024942 0.00004428
8.58033422 7.27134020 1.16905759
0.00004207 0.00004675 -0.00001544
0.91919942 12.29085952 14.47707782
-0.00012613 0.00022796 0.00001974
8.14661696 13.36818748 -10.95638123
-0.00033732 -0.00033216 0.00010125
-0.97861905 16.58889543 2.88268583
0.00030547 -0.00015622 0.00015612
-10.15090888 -1.31042737 -8.98270512
0.00012013 -0.00004111 0.00002538
-7.84732929 -3.67538476 -15.93942606
-0.00005878 0.00017797 -0.00052566
15.73509738 12.07090727 -7.68396895
-0.00012399 0.00006047 0.00014300
-5.67832831 13.61715758 -23.29740629
0.00016345 0.00034829 0.00003202
-2.89620258 14.13393519 17.55783012
0.00044412 0.00015973 -0.00001285
-3.59587183 2.05046933 15.20355312
0.00021949 0.00043967 -0.00020481
9.15017175 -11.39305798 -16.97672873
0.00029059 -0.00007297 0.00004745
11.89238624 6.33961692 12.08797607
0.00014354 0.00032100 -0.00008938
-2.87724454 -5.31393692 -15.85896591
-0.00027382 0.00011830 0.00017657
-21.69640087 8.47529992 -18.22547043
0.00005206 -0.00004966 0.00015418
16.83252872 6.66984428 -9.38137524
0.00034400 -0.00018617 -0.00014727
1.64618920 -1.06323595 -8.79771263
-0.00002970 -0.00006928 0.00031067
20.10592482 0.00406020 1.77408938
0.00011916 0.00037981 -0.00011690
-10.78506458 -6.86042714 -12.82385412
0.00044606 -0.00026374 -0.00016490
-2.40293019 -16.59384848 10.96500147
0.00035013 -0.00004717 0.00006455
3.67537687 13.42214093 -3.66115063
-0.00047369 -0.00013808 0.00063741
3.23554951 16.23322185 -3.99454738
-0.00097379 0.00017794 0.00018805
27.89274601 16.96257570 13.87471006
0.00088732 -0.00119631 -0.00033184
30.29151778 17.52817859 15.45646507
0.00006249 0.00004327 0.00132522
-7.26954033 -15.32396650 1.49046311
-0.00035817 -0.00035575 0.00033753
-8.85482942 -14.12358905 3.20744416
-0.00003798 0.00001941 -0.00005423
2.22348034 16.80957497 -12.79292895
0.00003383 -0.00103689 -0.00009278
2.02159073 14.09343967 -11.02029391
0.00054892 0.00025991 -0.00043089
2.42224229 -1.49055747 1.83245481
-0.00061485 0.00060291 0.00076616
-0.00134139 0.40234699 1.93430614
0.00084461 0.00047087 -0.00027539
6.11828439 -16.35975767 -14.01835325
-0.00007944 0.00047391 0.00010701
6.82336826 -17.42405633 -16.87413162
-0.00106391 -0.00046253 -0.00004332
3.27682769 3.31247423 -27.76726523
0.00027743 0.00003385 -0.00022440
2.38040051 4.99065350 -29.90400377
0.00029226 -0.00024956 0.00012982
-6.42639420 -5.75349494 2.09296596
-0.00017618 -0.00051283 0.00021090
-8.45055798 -3.73860754 1.79409672
0.00053981 -0.00099038 -0.00078816
-16.66499300 -3.89238452 -3.65183253
0.00055724 0.00037355 0.00013928
-17.53266326 -3.63343666 -1.02539863
-0.00106794 -0.00075638 0.00050920
24.28616074 -8.88303395 -18.40750834
0.00091871 0.00003422 0.00046255
25.99961356 -9.26563127 -16.03193762
0.00001393 0.00036079 -0.00010254
-7.43158332 23.04324810 19.97674391
0.00019793 0.00075254 -0.00018952
-5.49576876 21.34083880 18.93137063
-0.00092770 0.00033764 -0.00027651
-21.67125509 -2.36437725 -14.34822823
-0.00004109 0.00048596 0.00037135
-22.58356233 -2.40985427 -11.44483747
-0.00011160 0.00036936 0.00078116
28.49815913 8.14088053 -8.24711452
0.00047177 0.00090862 0.00026915
25.82618804 8.90160261 -9.21156098
0.00070276 -0.00053428 -0.00089926
-0.11028489 8.05728759 -23.88172547
-0.00066066 0.00090405 0.00038932
1.62254611 8.07370679 -21.29142607
0.00058454 0.00003772 0.00038591
-3.58273719 25.46863595 -3.84621151
0.00042033 -0.00070747 0.00019483
-0.73962963 26.61444140 -3.48978763
0.00069672 0.00058265 -0.00006439
-30.33405636 -5.48812685 16.23193875
-0.00053630 0.00012398 -0.00016732
-32.57230159 -6.77182167 14.70258452
-0.00011243 0.00081938 -0.00097425
7.14005468 12.63606692 21.46151901
-0.00086684 -0.00053118 -0.00028670
9.81661343 13.91214469 21.89548195
-0.00037952 -0.00023020 -0.00034511
-12.59959437 -15.87506046 3.87730050
-0.00057194 -0.00012163 -0.00033099
-12.03976940 -13.56328407 5.43808413
0.00054178 -0.00109818 0.00086252
10.45337206 1.34159337 -8.14739206
-0.00048358 0.00013026 -0.00030346
7.88212693 1.86963984 -9.15582943
-0.00012931 0.00001057 -0.00051216
11.25061692 0.99445482 30.47383840
-0.00019321 -0.00050753 -0.00005437
11.43869564 -0.30889965 27.88515288
0.00022738 -0.00041791 -0.00063921
7.41546630 -1.38600185 3.36950805
0.00024756 0.00011606 0.00049693
6.08425404 -4.18486496 3.65871169
0.00048665 0.00019689 0.00006019
-6.64842333 2.20040045 8.66692500
0.00010351 -0.00113954 0.00022545
-4.32183434 0.93306450 9.90896538
0.00029715 -0.00039579 0.00036383
-7.59288733 -19.24680838 2.90360411
0.00024465 0.00037649 -0.00022980
-5.32507563 -19.69115292 0.94769749
-0.00000228 -0.00034307 -0.00071316
7.88586516 -22.50899567 22.20870384
-0.00055216 -0.00025946 -0.00022076
10.11050726 -21.81141388 20.59557089
0.00000276 -0.00082799 -0.00158685
20.82173193 8.63375074 -3.47750008
-0.00026588 -0.00004466 0.00017268
19.99000828 6.46923128 -1.94227816
0.00054039 0.00000671 -0.00007261
2.20525259 21.25139332 -3.52283497
-0.00008830 0.00073973 -0.00122630
-0.31853723 21.92535910 -2.61521576
0.00059072 0.00069268 -0.00132518
-10.13351483 -13.48790701 10.54307317
-0.00002025 -0.00019096 0.00008292
-7.51150062 -12.21565196 10.63668666
0.00024270 -0.00084193 0.00118308
8.80296851 8.52504959 -7.90392931
-0.00055126 0.00120265 0.00074306
8.03679688 11.28240081 -7.91018045
0.00005981 -0.00038588 -0.00058104
10.32690357 -4.56294147 24.41370608
0.00040964 -0.00010683 0.00036698
11.25263231 -1.90091959 23.33629461
-0.00071946 -0.00095216 -0.00139005
-18.93662833 1.08184088 9.26451168
0.00062768 -0.00036852 0.00075720
-18.65088640 0.82383757 6.36229929
-0.00037332 0.00020930 -0.00016351
-3.84479869 -14.16830234 4.34137825
-0.00016499 0.00058802 0.00047483
-0.93292750 -14.61631161 5.29194901
-0.00002214 0.00030752 -0.00055473
-16.83399788 -4.47635728 11.17076201
-0.00086494 -0.00116188 0.00082556
-14.23772934 -4.67334925 10.42570211
-0.00001344 0.00007516 -0.00104964
-11.86186211 -0.60629490 10.00645052
0.00007912 0.00033242 -0.00038079
-14.74824611 -0.64023314 9.38879155
-0.00059630 -0.00058325 -0.00010290
-1.96963763 -3.31168708 -6.41153435
0.00036476 -0.00106460 -0.00023295
-3.28647506 -5.85774973 -6.21210679
0.00077415 0.00010302 0.00131717
6.58159263 3.71707815 2.62279424
0.00026729 -0.00005389 0.00043462
8.75829506 2.63592120 4.34080224
-0.00071100 0.00018853 -0.00061595
-8.78878557 6.12322256 -1.49118078
-0.00065085 0.00016687 -0.00015589
-9.56489148 8.79707768 -2.55040632
-0.00075248 0.00012715 -0.00018936
3.70519541 0.96606245 -9.85021994
0.00006423 -0.00000714 0.00002636
4.29940848 3.80951487 -10.48800540
0.00081177 -0.00006876 0.00074869
8.42600453 -30.85905182 18.99578764
-0.00040419 0.00002813 0.00027075
10.74124111 -29.46153798 17.77735953
-0.00021572 -0.00020487 -0.00019351
-1.94852790 -19.69280264 10.68329590
-0.00029639 -0.00040491 0.00007679
0.35406958 -21.83676853 10.49664567
0.00049332 -0.00022002 0.00069536
-3.92698802 -9.29057132 8.50981135
0.00004517 -0.00047602 0.00030220
-4.27447024 -12.13818833 7.63614050
-0.00044056 -0.00080492 -0.00074868
6.82729569 -29.43700115 7.18351952
0.00108106 -0.00048416 -0.00012003
5.19245598 -31.22304275 5.22816833
0.00062599 -0.00048415 -0.00092235
4.26240412 -18.30286149 -0.55781584
-0.00065498 0.00018650 -0.00085399
3.53868641 -21.10433221 0.27323695
-0.00045382 -0.00116852 0.00029838
-31.72420540 -10.01004924 -1.85281939
-0.00038268 0.00006382 0.00076474
-33.12552612 -8.72605910 -4.07839360
-0.00015750 -0.00078614 -0.00035268
14.40172878 5.44191467 7.04820063
-0.00068622 0.00019003 -0.00098263
16.80741093 6.73455102 6.29306629
-0.00027977 0.00055637 0.00024160
-19.73073999 -14.27343829 -24.87303413
-0.00003656 0.00002182 -0.00005609
-18.14311188 -14.27205861 -27.23297558
-0.00030106 0.00012562 -0.00030820
7.32257808 8.51717342 0.78437016
0.00049986 -0.00034712 0.00023334
9.82235702 7.19482340 -0.16328591
0.00010289 -0.00040079 0.00008512
-0.80163272 12.68747115 14.70789897
0.00114583 -0.00134034 0.00055718
1.78136559 12.54609220 16.21553893
-0.00012590 -0.00144502 -0.00037237
9.27669609 13.94289000 -12.16932074
-0.00002516 -0.00102180 0.00068821
6.51157798 13.75290796 -11.63814606
0.00086733 0.00022708 0.00056754
-1.51612977 17.38667173 4.56313712
-0.00054967 -0.00087733 0.00104251
0.37012527 17.64175261 2.36800755
0.00006249 0.00112258 -0.00040459
-9.82514207 -2.92238996 -8.07978132
-0.00004184 0.00028133 -0.00009998
-8.40337594 -0.57089849 -9.41564827
0.00082488 -0.00081550 -0.00115127
-7.61561719 -1.85316432 -15.56000792
0.00004378 0.00022344 -0.00015062
-7.67562859 -3.86011803 -17.84670993
0.00042495 -0.00000393 -0.00014157
14.50466444 12.07509274 -6.27976552
0.00085366 -0.00047611 0.00012277
14.88143478 11.91645149 -9.53039553
0.00090114 0.00047924 -0.00025421
-3.93947685 13.68464702 -22.90052527
0.00045803 0.00074722 0.00049680
-6.32467360 12.25314312 -22.17334096
0.00059763 -0.00071423 0.00039521
-4.46743846 13.17706047 16.93296161
-0.00044571 -0.00039024 0.00037951
-2.30037486 13.15214996 18.96884029
-0.00021631 -0.00077531 0.00014689
-3.93818063 1.20351325 13.46924285
0.00003900 0.00078717 0.00034922
-2.16968678 3.14604876 14.90920837
0.00017006 0.00016889 -0.00006778
8.16444837 -12.84358746 -16.52182920
0.00030025 0.00092616 -0.00052498
8.10887578 -9.90876683 -17.34008690
-0.00042812 0.00057161 -0.00005556
11.08712718 4.83638602 12.72112387
-0.00043795 0.00069973 0.00087612
13.66755968 6.26692711 12.52650625
0.00060573 0.00020344 0.00082392
-4.68891108 -5.11472503 -15.40319379
-0.00003677 -0.00021828 -0.00079874
-1.72681213 -4.30730951 -14.93097664
-0.00008468 -0.00064167 0.00040379
-20.33488022 7.60489290 -17.38686427
-0.00037916 0.00001898 -0.00077626
-21.13518848 10.24019771 -17.96593103
-0.00067856 -0.00044935 -0.00003125
16.75230578 8.04865859 -7.99712876
-0.00151953 -0.00142763 0.00091500
16.94938554 4.86569318 -8.76411913
-0.00046747 0.00077978 -0.00018634
0.91467423 -0.53371389 -7.10952236
-0.00018942 -0.00090755 0.00015441
2.85497820 -2.40535394 -8.09233450
0.00048381 0.00068730 0.00033583
20.36344698 0.58952384 -0.04493409
-0.00013427 -0.00015804 0.00105724
18.66388100 -1.30577251 1.81057522
-0.00048390 -0.00023567 0.00123089
-9.81901133 -5.63252346 -13.89198844
0.00032584 0.00091663 0.00069651
-10.21792817 -8.58688360 -12.96392063
0.00009309 -0.00028545 -0.00117491
-3.94670413 -16.16361279 11.85556045
-0.00041362 -0.00048132 -0.00052943
-2.53709455 -15.70749603 9.24129819
-0.00004831 0.00038423 -0.00032345