First atomset in PBE400 file s0005/md057.r
18.71317747 -13.48545672 4.17403614
-0.00031474 -0.00019301 -0.00006196
8.58099727 -7.51340193 5.65589033
-0.00005089 -0.00026625 -0.00020612
0.03281472 -16.69858677 -5.66343885
-0.00005618 0.00005639 -0.00007958
1.55388690 0.68450162 -0.17208570
-0.00004250 -0.00020852 0.00046620
0.13003640 8.28927920 3.09025319
0.00024875 -0.00008108 0.00000903
15.04475489 1.74293929 0.54122786
-0.00010005 0.00041507 0.00018970
2.39868648 -5.62258229 -6.39016053
-0.00019424 -0.00019159 0.00019880
-12.09883997 4.22090852 -2.89670871
0.00008384 -0.00013585 0.00018002
10.51551148 -2.88939193 -18.79886908
-0.00008010 0.00029609 -0.00005929
-5.02139740 1.59449476 -6.78406979
0.00016091 -0.00018282 -0.00031620
-12.53706627 -2.69465036 -6.29817149
0.00005414 0.00041502 0.00013684
10.04154230 -16.02524679 -10.46697854
-0.00017286 0.00012754 0.00002355
-4.61469039 7.15127810 15.38359548
0.00010849 -0.00005114 -0.00003118
-9.80891226 -2.24237685 8.05835440
0.00010536 -0.00010019 0.00011206
-16.90402318 -0.49671141 -16.71956949
0.00007722 0.00002715 0.00030260
-8.90019055 3.09872972 8.89297212
-0.00024433 -0.00024756 0.00005199
-1.52812658 0.58554034 13.05482238
0.00004347 -0.00007156 -0.00030523
16.24857901 13.65120741 6.03067184
0.00005475 -0.00021802 0.00043006
2.57521243 10.21628223 20.96574042
0.00037672 0.00018165 0.00041143
-11.67514833 -25.47609492 -0.07670355
-0.00013073 -0.00030008 0.00021321
-0.71930043 -9.13902296 -4.52308519
-0.00030150 -0.00036811 0.00006482
13.44747153 1.15883364 -7.19466375
-0.00011902 0.00028742 0.00027702
-0.31192292 -7.12695791 0.00540159
-0.00002173 0.00019555 0.00010392
5.66326063 20.85839319 11.61388286
0.00029457 -0.00010995 0.00002600
-1.37464148 21.92321089 7.72694135
0.00007113 -0.00000133 -0.00004572
2.90498441 9.12640738 -10.81448809
-0.00012281 -0.00012565 -0.00007684
15.97782085 -4.59774707 -2.17711844
-0.00005182 0.00004495 0.00014295
4.70077225 6.90343589 5.37845083
-0.00002023 0.00032138 0.00055287
-1.68436504 15.07726323 -10.38376514
0.00035977 -0.00007566 -0.00001148
-3.44883568 2.93756872 9.33929033
-0.00009639 -0.00006095 -0.00006443
6.25992041 22.84260240 16.69901669
0.00014073 0.00004598 0.00002811
-10.11835968 -5.72931704 -11.73119832
-0.00009560 0.00033025 -0.00012317
15.98591401 -9.06378522 -0.03013971
-0.00025531 -0.00010588 0.00014408
-8.83402749 -14.37930661 -10.96659476
0.00021537 -0.00006605 -0.00023715
-3.41252877 -3.21072087 0.56027630
-0.00010966 0.00014611 -0.00019682
4.04202643 16.22220122 3.27543920
-0.00040692 -0.00027229 -0.00034365
0.55313750 19.89895362 11.57560344
0.00016887 -0.00006813 -0.00000656
-17.51230729 3.60242202 -13.85843682
-0.00017347 0.00003853 -0.00002598
-16.18804597 11.42876960 0.35653393
-0.00044791 -0.00025391 0.00005949
-3.03114468 6.66158016 -1.30635117
-0.00032579 -0.00034237 0.00024909
4.44687125 12.05310572 -6.76733153
0.00021129 0.00036716 0.00008194
13.03590964 7.89212938 1.94878513
0.00007950 -0.00000828 0.00015979
-26.85226194 1.49569346 -1.57725611
0.00003870 0.00010811 0.00011683
-12.80967140 2.70176774 12.38994756
0.00010641 0.00014412 0.00048763
-14.74906481 -7.50579520 -5.42764460
-0.00017877 -0.00043913 -0.00047089
-5.33195846 -4.36794961 -17.64516524
0.00015952 -0.00008204 -0.00004003
16.73683983 -9.49287425 -12.51063570
0.00037264 0.00005582 0.00013585
2.94393105 -2.02765749 3.86382272
-0.00002067 -0.00012746 0.00019306
-11.22643144 8.64963447 -5.46237003
-0.00022111 -0.00005867 -0.00038350
5.77630763 -18.80688256 0.34659729
0.00001169 -0.00002918 -0.00038591
-5.13368578 11.19383610 -3.64632550
-0.00014370 -0.00014829 -0.00024920
11.86458099 12.91690982 20.62060984
0.00077199 -0.00015801 -0.00006866
6.82467342 -6.72627590 -0.74970587
-0.00003906 -0.00001394 -0.00048099
6.40892879 0.11602023 -1.55054374
0.00009676 -0.00013245 -0.00040056
1.70207593 12.66415517 5.30007491
0.00004680 0.00017975 0.00008553
-0.59399235 11.49590338 9.87425955
-0.00013647 -0.00013176 0.00006110
-6.91406942 -4.31820956 16.34296833
0.00030532 0.00004003 0.00006267
-12.25314022 9.49968905 7.88789837
0.00006412 0.00009065 -0.00036988
11.85311710 -10.71272534 3.85809418
0.00004234 0.00011966 -0.00015446
2.17322564 4.32062478 -10.03833692
-0.00038078 0.00004582 -0.00020150
19.21403094 -15.11535793 8.90036835
-0.00025066 -0.00006736 -0.00005893
-7.15763507 -18.40290770 4.67597235
0.00011087 -0.00017656 0.00023331
8.48771383 -6.76297109 13.17926448
0.00022291 -0.00001333 0.00038279
7.53000779 -10.93170055 -13.83202937
-0.00041355 -0.00023287 -0.00026793
20.57421816 -13.53972360 3.68092952
-0.00037914 -0.00007375 0.00020881
19.09012797 -14.17169167 5.84442004
0.00016244 -0.00003245 -0.00041951
7.01197827 -7.45410994 4.57854426
0.00105760 -0.00045279 0.00046609
9.82304375 -8.63754880 4.59779960
-0.00096019 -0.00012157 0.00030385
0.82457304 -18.04586594 -6.62619718
-0.00073708 0.00027340 -0.00125952
-0.66943915 -15.53622949 -6.91024813
0.00094627 0.00006923 0.00057213
2.46298142 2.27125402 -0.02120654
0.00075626 0.00072349 -0.00079065
1.83940174 -0.42085967 1.33160318
-0.00008096 0.00088761 0.00033098
1.64788636 7.72862306 3.84627126
-0.00021508 0.00067696 -0.00050223
0.12448880 7.35186994 1.50378835
0.00000041 0.00105876 0.00109913
15.03469498 2.30654214 2.31909407
0.00088466 -0.00026376 -0.00102827
16.72571271 1.19736687 0.01755055
-0.00051889 -0.00046548 -0.00129159
0.78720624 -6.56461164 -5.97394528
0.00091344 0.00018193 -0.00012393
3.47180215 -7.25348330 -6.42140965
-0.00003036 -0.00099044 0.00116118
-11.73797658 5.84555334 -3.85751262
0.00005410 0.00159425 -0.00047967
-10.53170892 3.46497859 -2.34610581
0.00016806 -0.00087057 -0.00028695
10.79129318 -2.57158969 -20.69732784
-0.00065644 -0.00022074 -0.00139423
9.69263517 -4.64512197 -18.86182551
0.00012283 0.00022304 0.00061826
-4.71684069 0.85801135 -5.05934198
-0.00087725 -0.00001070 -0.00101393
-6.89822616 1.41733724 -7.15590292
0.00041681 -0.00014554 0.00010296
-14.06210692 -2.02759685 -6.92589920
0.00062145 0.00031366 0.00039345
-12.82428550 -4.48818227 -5.77593502
0.00108341 0.00021666 -0.00017676
10.36729119 -17.81233766 -10.77095117
0.00003002 0.00077531 0.00055727
8.50344486 -15.68297782 -11.52091832
0.00042495 -0.00010257 0.00016745
-4.48727829 5.30935955 15.92747823
-0.00036166 0.00051417 0.00019382
-6.08479259 7.07920628 14.17702928
-0.00009632 0.00024958 0.00059915
-11.18081429 -2.52791625 6.69673988
-0.00041527 -0.00044056 0.00014888
-9.23104998 -0.34635947 8.25293796
0.00040861 -0.00020821 0.00077361
-18.39072534 -0.92877334 -17.87339088
-0.00040931 -0.00004854 0.00018712
-15.25174210 -1.09814577 -17.53036013
0.00072456 -0.00045434 -0.00071456
-9.08041059 3.84448927 7.24619590
0.00009425 -0.00015513 0.00048612
-7.12456553 2.90582097 9.39422703
0.00010749 0.00115158 0.00026632
-2.13907361 1.40608245 11.52366935
-0.00057792 -0.00049234 0.00120117
-2.75242869 1.31485429 14.42285990
-0.00005071 0.00012758 0.00054499
16.60682719 13.61375922 7.79329337
0.00091079 0.00076424 0.00001702
17.55381827 12.41712404 5.19480362
0.00009816 0.00032441 -0.00004627
1.52952716 8.87062788 20.16537625
0.00052494 0.00073881 0.00084495
1.74751182 11.71496228 20.37983655
0.00059514 0.00010500 -0.00047716
-10.79892668 -23.74663849 -0.46751971
-0.00059098 -0.00115611 0.00030425
-13.13674763 -25.68331871 -1.24143448
0.00039965 -0.00065378 -0.00094276
-0.43823653 -8.28634938 -2.79102298
-0.00140438 -0.00010411 -0.00026145
-2.33698206 -10.05037381 -4.25655345
0.00034352 0.00094839 0.00036683
12.90459378 -0.55293343 -6.60287039
-0.00118461 0.00062405 0.00004578
12.86223847 2.24427552 -5.77530545
-0.00014479 0.00005611 0.00093746
0.91388829 -6.74021281 1.32472597
0.00004664 0.00043877 0.00016877
-1.59684069 -5.75004481 0.31354308
-0.00189939 -0.00024122 -0.00076421
6.27613373 21.80992513 10.09606378
-0.00061242 0.00012156 -0.00077339
6.04818513 21.79249919 13.08569171
0.00053946 0.00103504 -0.00077553
-2.80276924 21.30520627 6.68794318
-0.00060738 -0.00059107 0.00045764
-0.83325508 21.00060433 9.43258498
0.00089969 0.00092238 0.00050176
2.51306252 7.35760088 -10.25130973
0.00046884 -0.00072263 -0.00056078
3.65529242 10.24067443 -9.42078622
-0.00113707 -0.00002440 0.00076846
14.52661946 -3.56456889 -1.78681141
-0.00003630 -0.00011963 0.00072628
16.59252641 -4.46800706 -3.97173458
0.00048230 -0.00042538 -0.00062673
5.15175800 5.86467053 6.88988909
0.00021877 0.00102130 -0.00057708
5.60100550 8.64130213 5.55689054
-0.00096082 0.00038243 -0.00061258
-1.68646699 15.04819351 -8.50561591
-0.00024420 0.00018986 0.00060023
-0.92844563 16.57420774 -10.98266282
-0.00061259 -0.00058274 -0.00059559
-2.64790357 1.63115800 8.16192122
-0.00010301 0.00080297 0.00091128
-3.04929814 4.66352635 8.66732693
0.00043635 0.00001513 0.00041141
5.11048400 21.51967953 17.16601961
0.00068806 -0.00023825 0.00007732
6.53032463 23.59795447 18.46852658
-0.00014214 -0.00034864 -0.00069231
-10.06727013 -4.21247227 -12.93873621
-0.00038951 0.00024743 -0.00065834
-11.94366893 -6.10869445 -11.34910920
0.00029171 0.00042156 0.00083915
16.19690901 -7.26349439 -0.28430953
-0.00001415 0.00049447 0.00029744
15.38801211 -9.71502885 1.62304270
0.00078969 0.00055887 -0.00048701
-10.71582064 -14.92825010 -11.22656807
0.00054037 0.00000283 -0.00019055
-8.77469962 -12.70614581 -11.63188996
0.00051246 0.00077597 -0.00020015
-5.03079499 -3.23396162 -0.54033163
0.00006378 -0.00024216 -0.00064634
-4.14138627 -3.28794471 2.36467036
-0.00070297 0.00071901 -0.00029634
2.99551108 14.72139574 3.95654175
0.00011675 0.00100791 -0.00031759
4.46731005 15.71252866 1.51493722
0.00006236 -0.00003384 0.00021225
2.27092583 19.44969801 11.23277863
0.00038960 0.00016538 -0.00019971
0.48816551 20.98970093 13.01523347
0.00068299 -0.00003048 -0.00037071
-17.26459977 2.18053627 -15.18944394
0.00167475 0.00105092 -0.00039832
-16.04906303 3.54618487 -12.75587619
0.00056789 0.00093979 -0.00087403
-17.77152530 10.68488784 0.26866476
0.00030007 0.00086964 0.00031212
-16.44915432 13.26006493 0.23094020
0.00097343 -0.00029109 0.00048029
-3.88443686 8.14116895 -0.55628750
0.00019337 0.00050820 -0.00106901
-2.29050688 6.90332184 -3.08076816
-0.00017566 0.00036647 0.00001911
6.10885424 12.84921874 -6.60032801
-0.00002692 -0.00002345 0.00003570
4.17685148 11.24559899 -5.16555344
-0.00017186 -0.00059939 0.00034345
11.88065013 6.55749444 1.33977136
0.00071813 0.00002683 -0.00086849
12.13714268 9.54286961 2.20025672
-0.00014619 -0.00106607 0.00001256
-25.31702281 0.72330076 -0.83766139
-0.00106445 0.00091699 0.00008992
-26.74939769 3.30841280 -1.65166178
0.00069120 0.00053662 -0.00009580
-11.80322935 2.21466402 10.92044071
0.00027374 0.00014607 -0.00010809
-11.47677346 1.91073329 13.81033451
-0.00028924 -0.00003155 -0.00036001
-13.24899262 -8.36400479 -4.69416396
-0.00033760 -0.00081515 0.00009688
-14.76346021 -7.47686614 -7.30810469
-0.00034435 -0.00077723 -0.00071916
-5.56617636 -6.20857128 -17.89710258
0.00011632 -0.00000996 0.00109267
-6.86469911 -3.74498605 -16.66981493
-0.00106897 0.00172419 -0.00049517
18.38520861 -9.36959317 -11.81570905
-0.00120423 0.00011112 0.00012221
15.75044200 -7.95596534 -11.82147787
0.00017285 0.00023555 0.00019396
1.40793829 -2.13518007 5.02319917
-0.00109624 0.00006190 0.00065720
3.16645239 -3.82409218 3.59357140
0.00029254 -0.00030155 0.00012113
-12.33860025 8.56505522 -6.85601337
-0.00050348 -0.00052640 -0.00005704
-11.29473252 10.38417835 -4.71450095
0.00048566 -0.00005044 0.00032251
5.61057241 -17.78401777 1.86459524
0.00002892 -0.00055809 -0.00135970
6.95446576 -17.67006233 -0.54782060
0.00017538 0.00010817 -0.00075123
-6.31666392 10.27742748 -4.80744344
-0.00021826 -0.00098244 0.00027863
-6.25625993 11.99620265 -2.40162444
-0.00003355 0.00003497 0.00121652
13.22145712 13.61161885 21.83310305
0.00041346 -0.00050500 -0.00015519
10.48758347 12.43118447 21.67085479
0.00004119 0.00054331 0.00030705
7.76050878 -6.71690344 -2.30645389
-0.00106848 -0.00040513 -0.00024797
6.60883233 -4.99819968 -0.29661334
0.00013163 -0.00007592 0.00022188
6.69264946 1.61752425 -0.65534130
0.00028237 0.00037786 0.00015329
4.61218180 -0.39283365 -1.49862154
-0.00022197 -0.00056658 -0.00001355
1.05755573 12.65244306 7.11362965
0.00133477 0.00037120 0.00036981
0.73201586 11.33354927 4.31678781
-0.00019834 -0.00036256 -0.00031846
0.37596898 10.34055579 11.17978135
-0.00056690 0.00029712 0.00059795
-0.52144238 13.25452737 10.73396688
0.00082383 -0.00109376 -0.00069294
-8.35032035 -4.68249833 14.98130864
-0.00020421 -0.00010805 0.00042763
-5.54123970 -4.25004586 15.07383213
0.00021665 0.00037781 0.00070579
-10.64912813 9.24766328 8.80814038
-0.00050583 0.00071184 -0.00057615
-13.40354483 10.56571051 8.95675709
0.00048296 0.00027432 -0.00045003
11.36480345 -11.96591214 5.34461124
-0.00080715 -0.00019166 -0.00040844
13.55494154 -10.21275865 4.61311295
-0.00095797 0.00135618 -0.00053361
3.50613670 3.31824245 -10.98123064
-0.00005172 0.00002191 0.00069736
0.88432461 3.00630310 -9.75907575
-0.00045682 -0.00073481 -0.00089599
17.76629466 -14.29762697 9.80777950
-0.00060543 0.00008381 0.00073960
20.64553557 -13.86360212 9.11455975
0.00175649 0.00026751 -0.00091164
-8.02391802 -17.02166472 3.60608183
0.00078639 -0.00019730 -0.00053496
-6.08555913 -17.57699734 5.90807843
0.00006245 0.00054763 0.00077007
7.46033982 -5.32551881 12.45528481
0.00028750 0.00165528 -0.00018281
7.86861336 -8.23944440 12.36960108
0.00049769 0.00008595 -0.00090524
5.87645892 -11.65395010 -13.82128743
0.00077778 0.00002426 0.00065220
7.66453864 -9.75052276 -15.35920559
-0.00007149 -0.00062303 -0.00053909