First atomset in PBE400 file s0020/md072.r
-10.94645212 8.17460305 5.16397810
-0.00003619 -0.00014908 0.00005880
-14.50435941 11.92889691 -6.88504635
0.00004502 -0.00006689 -0.00008713
7.85979685 17.93199775 -12.49946213
-0.00025500 0.00020485 -0.00027179
-4.03911943 23.47147602 17.93966545
-0.00014439 -0.00029678 -0.00002953
23.06397178 -11.36965915 3.11377617
0.00011054 -0.00045483 -0.00024591
4.24187033 -1.49388879 9.15890488
-0.00002695 -0.00010810 -0.00004483
16.55632522 8.92548035 20.75292401
-0.00020715 0.00004706 -0.00018539
-1.66938545 -6.60018019 15.92109318
-0.00010754 -0.00028165 -0.00004091
-4.49903422 5.23320669 4.88116185
-0.00030882 0.00036592 -0.00021831
11.62314288 -8.67494971 -14.47688378
0.00015563 0.00000652 0.00038109
-2.09799875 -11.98414509 -3.68857489
0.00018920 0.00008192 0.00013471
-11.31546078 -3.09438473 6.43584256
0.00022279 -0.00006354 0.00002016
-15.05616593 6.23205149 -30.60275951
0.00022291 -0.00010898 0.00053530
2.69680935 -12.46606475 -3.32112719
-0.00030903 0.00003823 0.00006092
2.67941375 -9.20853091 9.02784610
0.00013655 0.00024347 0.00017659
-15.48809792 7.30014786 -12.84937179
0.00007148 -0.00026999 -0.00007784
21.18319108 -11.24422073 7.95185733
-0.00007798 -0.00004088 0.00004846
10.91909724 -1.80416717 -9.70274003
0.00001630 0.00015872 -0.00026523
-1.05734897 -18.09837987 9.33482668
0.00015906 0.00021048 0.00006661
-21.67773968 -5.09861535 -24.57213853
-0.00015859 -0.00026742 -0.00012445
16.36678553 9.92902126 -8.57518532
0.00000691 -0.00003552 -0.00021834
24.61486142 0.29207621 -27.81838093
0.00017393 -0.00008856 0.00016901
4.48765723 -13.63030652 1.72772643
0.00009679 0.00002153 -0.00039525
2.41350109 9.08393093 15.21284165
-0.00009074 -0.00016091 0.00000913
11.70149571 -8.60685198 1.08209810
0.00000607 -0.00019388 0.00012152
-8.68369317 -12.58866954 -13.63757434
-0.00008853 -0.00012306 -0.00033787
2.22388216 -5.16084857 5.99161224
-0.00011131 0.00009542 -0.00010974
-19.22604660 4.06671406 1.25510708
0.00027279 -0.00043658 -0.00048293
13.01342511 0.34739136 9.53047935
0.00021758 -0.00011996 -0.00001028
-19.81753952 -8.26714313 1.84141234
-0.00010538 -0.00000852 0.00025818
-3.37780265 -2.15011986 36.14684075
0.00015182 0.00025769 -0.00005975
6.55037700 1.47897508 5.10723554
-0.00027286 -0.00007001 0.00019552
2.34221239 -0.58994311 0.96121165
0.00038175 0.00006728 0.00047020
16.23980591 1.56391061 -10.86564966
-0.00010139 0.00008010 -0.00004806
8.90209456 -11.92237412 3.22855278
-0.00021272 0.00002366 0.00017049
-3.93893060 5.29496988 18.50742972
0.00017485 0.00042038 0.00000331
-3.20730946 -3.63786789 -15.62769949
-0.00046108 0.00062908 -0.00005868
7.58130900 -11.56259494 -15.75231197
0.00008425 0.00012033 -0.00039817
-10.63570050 -16.67877872 0.17397491
0.00014488 -0.00005591 0.00024119
2.87081026 8.10779164 -16.36091512
-0.00001599 -0.00017976 -0.00001315
-1.02622372 7.37206903 0.83447811
0.00013119 0.00011170 0.00014964
8.13971732 6.30722819 -1.72840596
0.00018061 -0.00027789 -0.00011768
8.51249750 -4.45022954 -1.96137985
-0.00025284 0.00000001 -0.00007836
4.87704784 -9.00154558 14.27749488
0.00005030 -0.00018364 -0.00042876
-9.92799187 1.85731175 -1.55722462
0.00004248 -0.00039653 0.00008347
-20.64974203 -4.25513181 -5.98575137
-0.00002773 -0.00026258 -0.00000375
-2.75763572 16.08657857 -1.78997334
-0.00013460 -0.00036966 -0.00003887
-10.66384275 -9.16611005 14.53771555
0.00009650 -0.00007914 0.00022547
15.80518364 21.32347374 -21.55100955
-0.00000983 -0.00004708 0.00009408
-11.34986573 -4.70314087 17.92844620
0.00029200 0.00031650 0.00013649
-3.34280094 -0.32451055 3.91824909
-0.00032466 0.00004247 -0.00020201
-11.02027594 2.69272799 16.09916844
0.00007821 0.00026373 0.00007729
6.67500722 -8.72246116 20.53122727
0.00010061 -0.00015751 0.00013035
-6.27741985 -7.78568991 -15.67533937
0.00013452 -0.00012812 -0.00017113
-16.84692518 0.56092850 -2.93093516
0.00006677 0.00022425 -0.00002333
0.45085851 1.16934404 -12.14074233
0.00003492 -0.00011979 0.00010996
8.64812983 -2.59012322 3.08265019
0.00011835 -0.00003619 -0.00013213
-1.93959848 11.96021448 -8.63994682
0.00015277 0.00009012 0.00010178
10.23258196 4.11679535 -16.31778927
-0.00032776 0.00013889 0.00025080
-4.28446717 5.78987733 13.67236375
0.00013416 -0.00017905 -0.00018199
-6.79650571 19.38726240 -3.37974865
0.00003172 -0.00000326 0.00006638
1.08244135 5.52047445 -4.63525365
-0.00022696 0.00034309 0.00053515
17.12085518 -6.93931584 2.47359432
0.00000951 0.00009167 0.00016320
4.96663954 1.15536999 -8.24301799
0.00024399 -0.00004376 -0.00012373
-11.97802335 6.64080998 5.76731803
-0.00053433 0.00112955 -0.00008271
-10.23638895 8.95602541 6.74118868
0.00019300 0.00060068 -0.00033018
-14.54783433 10.05336333 -6.83356561
-0.00043537 -0.00025814 -0.00063601
-16.01861207 12.46315413 -7.76198211
0.00162573 -0.00141407 -0.00012377
8.69497465 17.63586966 -14.13872066
-0.00038092 -0.00017516 -0.00056434
9.03913780 18.81368387 -11.53644922
-0.00024241 -0.00023014 0.00087265
-3.21408769 22.88677187 16.43886042
-0.00144490 -0.00021630 -0.00035540
-5.24272619 22.27820429 18.56504465
-0.00097104 0.00039002 0.00080786
24.61059602 -10.34402995 2.95603666
-0.00026992 0.00153726 -0.00090520
23.43800926 -13.13369840 2.71616545
-0.00019172 0.00043814 0.00007787
5.55656043 -2.32635788 10.33068503
0.00043086 -0.00012679 0.00007933
3.76535965 -2.78502949 7.95727710
0.00014188 0.00033649 0.00054593
15.33889473 8.32901499 21.94446469
-0.00067330 -0.00022125 -0.00009590
17.45042165 7.42551568 20.07833207
0.00073363 0.00063911 0.00018944
0.07990154 -5.91242892 15.79147517
0.00022807 -0.00060646 0.00013201
-1.61011837 -8.22429759 15.15129218
-0.00098682 -0.00003555 -0.00075255
-6.21781573 5.19994989 5.61327635
-0.00019479 -0.00049853 -0.00113683
-3.46345316 5.08226843 6.25232467
0.00074603 0.00102044 0.00060924
10.96824413 -8.29639727 -12.82248258
-0.00038897 -0.00033709 -0.00053930
10.38924301 -9.88096739 -15.12698356
-0.00069436 0.00108766 0.00075775
-2.36668464 -10.23786591 -2.94586150
0.00010680 0.00061327 -0.00019014
-3.73397862 -12.78426186 -3.11612961
-0.00050508 0.00046496 0.00049519
-11.04274203 -4.95947140 6.76380421
-0.00029994 0.00083087 -0.00033348
-12.89798109 -3.12246599 5.26708422
0.00005746 -0.00049124 0.00115239
-16.51245693 5.28463519 -31.23236373
-0.00005359 0.00044290 -0.00026578
-13.57387001 5.08146906 -30.71412571
-0.00014750 -0.00008358 -0.00045256
0.89079465 -12.56792734 -3.18497021
-0.00009074 -0.00093817 -0.00117311
3.01702001 -13.03829205 -4.98598661
0.00040960 -0.00086460 -0.00075454
0.84919389 -9.77258338 8.96999624
-0.00081220 -0.00017454 -0.00040709
2.46023677 -7.63441449 8.01826492
-0.00037350 0.00046247 -0.00059164
-15.22514446 8.81306277 -13.92959053
0.00117386 0.00052859 0.00078488
-14.67457756 7.68447228 -11.26112467
0.00060473 -0.00097812 0.00038265
21.87311696 -11.22197019 6.19961674
-0.00020756 0.00023942 -0.00029068
21.04917896 -13.01930289 8.38960399
-0.00035514 0.00068945 0.00034633
11.66788174 -2.60027783 -8.22260387
0.00104228 -0.00078583 -0.00062058
10.26624597 -0.18947161 -9.22359814
-0.00068103 -0.00129237 0.00032468
-1.82938672 -17.37142888 10.77529695
0.00057672 -0.00001846 -0.00056661
0.57236877 -17.45612270 8.96804056
0.00026653 -0.00000768 0.00068401
-21.57988904 -3.39456397 -23.79196875
-0.00003323 0.00113091 0.00059448
-23.24683444 -5.94524352 -25.05903882
0.00065167 -0.00077873 0.00025687
16.03141901 9.30562645 -6.95166777
0.00052531 -0.00085540 -0.00027338
17.44260055 8.51149428 -9.13837864
-0.00108612 -0.00037766 -0.00012146
22.67841473 -0.31252321 -28.20404924
-0.00009079 0.00017671 -0.00033255
24.66764362 -0.13897832 -25.89199464
-0.00101477 -0.00011747 0.00040977
6.27999995 -13.48444728 2.19255252
-0.00059782 0.00051589 -0.00013102
4.26169862 -13.70156478 -0.06646839
-0.00050293 -0.00014666 0.00081142
3.21243364 9.72857560 13.69053592
-0.00103031 0.00134653 0.00045959
0.77326992 10.08957528 15.11263872
-0.00052210 0.00026569 -0.00002221
11.17581729 -7.23669910 -0.24469812
0.00006335 0.00040357 0.00004760
13.61084941 -8.75388943 1.29893495
0.00110986 -0.00003091 -0.00040933
-9.87593329 -11.21778292 -13.66334837
-0.00046319 0.00016224 -0.00010556
-7.39717973 -12.57306327 -12.29814755
-0.00112059 -0.00063194 -0.00016271
0.49510304 -4.53923874 5.62302837
-0.00067735 0.00032925 -0.00065738
2.47243293 -6.18320637 4.40825171
0.00011232 -0.00035077 0.00033093
-19.68628740 5.84801872 1.58617641
0.00012134 0.00017666 0.00004807
-18.31066057 3.64087992 2.85689478
-0.00113394 0.00020841 -0.00038916
12.23782931 -0.51602945 11.13574350
0.00074494 -0.00010697 0.00013678
12.76240439 -1.02677228 8.29419228
0.00070423 -0.00058264 -0.00019665
-20.34063990 -7.16269745 0.34732431
0.00069643 -0.00008287 0.00065719
-18.18627464 -8.95594439 1.15476721
0.00027762 0.00102483 0.00006451
-2.78856421 -3.44716900 37.30514056
-0.00031071 -0.00025435 -0.00014450
-1.84682684 -0.91672434 35.97649243
-0.00092067 -0.00069512 0.00046746
7.83469746 2.55924714 5.97143139
-0.00126451 -0.00021301 -0.00020532
5.60063173 1.00938283 6.77821764
0.00004185 0.00015819 -0.00036555
0.61596561 -0.47598673 1.73156171
-0.00083168 0.00045819 0.00076387
2.73140594 1.29950283 0.80472831
-0.00043539 0.00022428 -0.00066325
17.54952148 0.20009448 -10.45400106
-0.00034077 -0.00094319 0.00038672
15.34656847 1.27591064 -12.51591534
0.00009359 0.00015398 -0.00028097
10.09318647 -13.25179245 3.43874476
0.00009567 0.00123299 0.00021610
9.88440820 -10.54632130 2.45933191
0.00107842 -0.00006214 -0.00031294
-4.11494927 3.45717314 18.65668688
0.00017934 0.00095769 -0.00099127
-2.00713920 5.60605142 18.97224219
-0.00085837 0.00048266 0.00083001
-4.30884677 -5.10319873 -15.80954434
0.00049151 0.00041237 0.00041519
-3.74583859 -2.96126295 -14.06066048
0.00144871 -0.00036856 -0.00035772
6.09457102 -10.47157780 -15.26359056
-0.00113593 0.00001243 0.00043893
7.76106136 -11.60524003 -17.54990572
-0.00046541 0.00071695 -0.00053039
-10.57844195 -15.97078266 1.94306007
-0.00029901 -0.00042609 -0.00011894
-12.52189577 -16.61113454 -0.37805310
0.00056968 0.00044160 -0.00014465
2.93005370 8.08776150 -18.17398455
0.00075230 -0.00034815 0.00036516
4.79995445 8.26290886 -16.17103630
0.00094676 0.00073892 -0.00001581
-2.62824936 7.14822869 1.53810549
0.00073805 -0.00025341 0.00096980
-1.13739798 8.04521703 -0.82026550
0.00070517 0.00024911 -0.00023026
7.83683108 6.26593876 -3.56255895
-0.00008125 0.00071510 -0.00012877
6.46336738 5.68127531 -1.08937658
-0.00065248 0.00077010 0.00006042
7.20798538 -5.84871734 -2.58781321
-0.00013067 -0.00080863 0.00079959
8.00873705 -2.60625073 -2.09542954
-0.00096101 -0.00060733 0.00055483
4.00761105 -8.62512977 12.69161982
0.00023010 -0.00021668 -0.00034225
5.14703047 -7.41796169 15.19676518
0.00085062 0.00158242 -0.00073594
-8.75801627 0.67650694 -0.61107937
0.00066581 -0.00000983 0.00016179
-10.13951044 3.42209855 -0.73427209
0.00031901 0.00068941 0.00026562
-20.92869075 -2.47568325 -5.15706347
-0.00121327 0.00124527 -0.00023047
-20.26850472 -4.95008327 -4.21791242
-0.00063905 -0.00010074 0.00015126
-3.92224333 16.75933773 -2.93444978
-0.00057687 -0.00049561 -0.00034470
-3.40009644 15.74651723 -0.05345054
0.00063706 0.00065724 0.00003168
-8.98540773 -9.90061907 14.61413902
-0.00037174 -0.00005777 -0.00003314
-11.82575539 -10.22122547 15.67136682
0.00017993 0.00008089 0.00033015
14.82761437 21.46110119 -19.91785911
0.00059629 0.00003192 0.00019303
17.46107947 22.07648944 -21.05317212
-0.00096450 -0.00018660 0.00054788
-11.22542181 -6.24027757 16.82335295
-0.00033583 0.00136327 -0.00011065
-12.83726037 -4.93966481 19.17933219
-0.00069047 0.00102927 -0.00054225
-3.27898252 -1.39488722 5.47508542
0.00036942 -0.00035345 -0.00068102
-3.59696320 1.47275358 4.53382873
-0.00022915 0.00001544 0.00041078
-9.80570265 1.92109515 14.91104810
0.00050664 -0.00000552 0.00149068
-10.28797227 2.49108540 17.75984656
0.00040545 0.00018952 -0.00013640
4.82628137 -9.26077343 20.44105299
0.00011511 0.00028201 0.00093224
7.68683909 -9.90292021 19.47734109
0.00006322 0.00004529 -0.00044102
-7.87121965 -8.70878802 -15.60040461
0.00060204 -0.00048064 -0.00078187
-4.89307698 -9.20197877 -15.53342820
0.00030947 0.00027467 -0.00049286
-17.98570984 0.98678456 -4.34042092
-0.00068083 0.00085144 -0.00017063
-16.13741634 2.19243781 -2.34477180
0.00050960 0.00114857 -0.00017973
1.66418761 0.06972854 -13.11094701
0.00128022 -0.00026281 -0.00108362
-0.07522419 2.47536467 -13.40777612
0.00020750 0.00036671 0.00035257
7.53017092 -1.22806780 3.50179709
-0.00042877 -0.00100368 0.00021376
8.20291569 -3.43708420 1.31539909
0.00025387 -0.00025231 0.00015650
-2.08025951 11.63625110 -6.84291835
0.00023254 -0.00035675 0.00081134
-3.36376596 10.89116298 -9.20302812
-0.00016513 0.00022619 0.00017278
11.25438566 3.05176691 -15.09538773
0.00024926 -0.00011949 -0.00091656
9.36796049 5.29470876 -14.94345082
0.00006767 0.00016854 0.00022790
-5.54074560 4.50642910 13.00992572
-0.00067950 0.00015978 -0.00090960
-4.18834470 5.31719150 15.43958810
0.00047331 -0.00026505 -0.00041783
-8.49337438 19.19365179 -4.26011089
0.00086061 -0.00053681 0.00101489
-7.44898046 19.90391857 -1.61948774
0.00028872 -0.00005154 -0.00030324
1.15287995 3.63174385 -5.31978860
0.00083095 0.00079078 -0.00064886
1.40673119 6.44981605 -6.23515412
0.00031572 -0.00057889 0.00149923
17.06075793 -7.03769194 4.35393918
-0.00030497 -0.00213035 -0.00012048
16.81731614 -5.16217957 2.20188215
-0.00042740 0.00019174 0.00004815
5.48138052 -0.72245688 -8.47497361
-0.00049987 -0.00110287 0.00030251
3.81739158 1.45087594 -9.67413070
-0.00012080 0.00035089 0.00028221