First atomset in PBE400 file s0013/md002.r
2.64197954 -2.34144292 11.43645790
-0.00025689 -0.00043066 0.00046650
8.61914153 0.44375663 12.26726904
0.00000815 0.00018032 -0.00007519
7.68407353 -7.02859493 0.28339542
0.00000922 -0.00027962 -0.00026063
-9.64476162 -4.14373778 7.22320960
-0.00028326 0.00029312 0.00006412
-9.62663254 0.30200216 10.92805389
0.00024855 -0.00051279 0.00008535
-3.17051733 -1.86011460 -4.01490716
-0.00021588 0.00005896 0.00021016
4.27342168 7.45198020 -6.76104196
0.00023973 0.00041825 -0.00015726
11.52845017 3.74172881 7.81183285
-0.00013811 0.00048242 0.00002849
2.17351473 -10.93649634 -4.66157019
0.00040024 -0.00040164 0.00016058
-6.41120574 10.29997295 9.52118096
-0.00006278 0.00002956 0.00030912
-4.09736277 -3.76848598 -10.10195641
-0.00000193 -0.00036481 0.00002336
6.60169275 1.27069800 -3.11785168
0.00010972 -0.00032105 0.00009631
-3.63965046 7.30260982 1.35799235
0.00005954 -0.00022463 0.00006855
-5.00190078 -3.17004252 2.35452330
-0.00015868 -0.00005933 0.00000797
7.84947404 11.25223731 -10.07348810
0.00019038 0.00001635 -0.00037119
9.72100006 5.65463019 12.80836905
0.00005988 0.00047460 0.00000399
-1.81044915 2.31124182 -8.33083933
0.00030097 0.00032616 0.00023893
11.79902199 6.94037336 -2.97034266
0.00047336 -0.00000579 -0.00060023
-7.39267709 -12.36534107 -1.25874486
0.00008730 0.00034505 0.00041624
0.78894097 7.66103044 6.79174294
0.00008354 0.00037330 -0.00004979
2.15651394 11.14495475 3.60610656
0.00000347 -0.00008961 0.00024503
10.73669182 11.33569607 0.55788901
-0.00010973 -0.00008827 0.00021915
1.20473224 2.82424478 -3.36222280
-0.00002175 -0.00052162 -0.00024064
8.39089685 -8.04913466 -5.32670574
-0.00004767 -0.00037022 -0.00023873
6.72403091 3.95088654 6.70396950
-0.00010204 0.00038551 -0.00036263
3.25033095 -2.71460115 6.50524604
0.00007763 0.00042107 -0.00003370
-13.86900577 -1.93280572 6.87820880
0.00004134 0.00032695 0.00013626
-4.23532202 -2.63823007 7.60947965
-0.00001435 -0.00039386 0.00028980
13.22853091 -4.00304545 -8.25497668
-0.00052938 -0.00042803 0.00072947
-4.06575547 -8.06665551 -1.11175828
-0.00006216 0.00023662 0.00003956
-0.42108511 -8.33666414 -9.55011281
-0.00031938 0.00019667 -0.00039436
-1.33261130 6.72260683 12.38174255
-0.00036224 0.00076947 -0.00015588
-6.08389866 -11.73238489 4.32591554
0.00007038 -0.00015532 0.00018763
-10.11326367 -1.85953789 -2.42144984
-0.00017275 0.00004708 0.00003208
-3.56302506 -8.00447640 8.46219312
-0.00072687 -0.00014670 -0.00046483
6.66768819 -6.84821480 10.10201294
0.00050433 -0.00015917 -0.00046311
2.78860038 -0.34101565 -7.49188473
0.00008840 0.00010343 0.00001463
-6.35724021 4.96860207 5.11400208
0.00021604 0.00000155 -0.00001006
1.76091024 -5.46906936 1.07054941
0.00042249 -0.00027798 0.00005224
6.03697171 6.29641684 0.70475843
0.00046679 -0.00010770 -0.00004051
6.87538140 -10.67751494 4.46852169
0.00016295 0.00012054 -0.00046467
-5.27317399 2.64393892 -1.67936943
0.00034041 -0.00040213 -0.00041695
0.50461134 5.03600054 1.44984790
0.00010372 -0.00007613 0.00026421
1.39465543 -8.24428690 6.03038352
-0.00019883 -0.00002644 0.00008884
0.04191712 11.62007550 -0.80357045
0.00018981 0.00027319 -0.00004409
-12.60953616 -5.76135612 3.71526277
0.00012243 0.00032380 0.00019568
-5.50171946 -10.90903084 -6.79081670
0.00018296 -0.00030462 0.00007587
15.16448153 1.22676531 2.26534174
-0.00048668 0.00034755 0.00020009
-1.43160629 3.05658759 8.27562383
0.00010019 0.00000261 -0.00061238
-10.85303197 -8.28581512 -11.65687710
-0.00019087 0.00025477 -0.00002844
-8.76660592 5.00734805 -7.78300481
-0.00004933 -0.00041218 -0.00000878
-10.85646899 9.65312403 7.64953812
-0.00048977 -0.00057007 0.00014974
5.71643011 0.65690662 1.70539910
-0.00063156 -0.00028161 0.00041565
1.44653875 -4.60353098 -3.55290470
-0.00011055 -0.00031322 -0.00044247
-0.73522543 -1.11879507 1.50021176
0.00064560 -0.00039730 -0.00016451
-12.81469150 5.30348595 2.59344923
0.00042105 0.00009176 0.00058794
12.93488549 12.66793188 -6.36079351
0.00020208 -0.00000640 -0.00013389
8.00488118 4.66622583 -6.45639086
0.00013223 -0.00015288 -0.00006180
-14.75809751 -3.05147422 -5.62388505
-0.00003961 0.00040472 -0.00007499
4.85069658 -5.73365008 -8.09676886
-0.00026887 -0.00006341 0.00024711
3.81384743 12.15880760 10.89695690
0.00030207 -0.00012819 -0.00033054
-2.47459521 -16.72826340 -4.78541717
0.00027707 -0.00004150 0.00036940
-6.89112336 4.84513309 11.08726031
-0.00017892 0.00016157 -0.00007412
4.04905348 3.15973542 -11.61592362
0.00026643 -0.00006245 -0.00027715
2.99469887 -0.69762913 12.23722138
-0.00086066 -0.00023988 0.00052392
3.41834609 -2.05779319 9.77335936
-0.00103215 0.00017491 0.00004651
10.15863556 1.42503773 11.88978064
-0.00055514 0.00029660 -0.00074204
8.30367519 0.43850218 14.10951221
0.00079432 -0.00035652 0.00012511
6.62477620 -5.71976152 1.07903577
0.00042719 0.00020816 -0.00082485
7.04778344 -8.56974352 1.07906567
0.00006405 -0.00004650 0.00057685
-11.14491641 -3.19195129 7.71495973
-0.00035687 -0.00039956 -0.00005840
-9.99204709 -4.42015568 5.42071513
0.00015090 0.00044974 -0.00007971
-10.11484248 -0.08033314 9.16609361
0.00048250 -0.00018045 -0.00042109
-9.74730680 -1.32254600 11.94495204
0.00137752 -0.00019470 -0.00026827
-2.74048911 -0.10033467 -3.98596378
-0.00019759 -0.00003393 0.00055650
-2.14486869 -2.92320587 -5.15440717
-0.00138600 0.00010275 -0.00086192
2.67662485 8.39350852 -6.62433123
-0.00002356 -0.00024289 -0.00047053
5.05317036 7.57528899 -5.07011765
0.00008934 0.00169152 -0.00028403
12.01035738 5.21721719 6.82122381
0.00034491 0.00017426 -0.00082653
12.47650126 4.11043968 9.37685590
-0.00007485 -0.00020231 -0.00017669
1.76122418 -12.31062472 -3.49188819
-0.00030570 0.00005126 0.00087157
0.60077901 -11.06745545 -5.60763740
-0.00060534 0.00008825 0.00103196
-6.12022107 8.74311584 10.46839800
0.00036879 0.00020491 0.00016397
-4.79514401 11.21686230 9.53064799
-0.00035828 0.00003525 -0.00021062
-2.73310723 -5.02311866 -10.22789137
0.00008915 -0.00026491 -0.00008533
-4.55512066 -3.47678696 -11.88561269
-0.00024398 0.00018721 0.00013538
7.15188613 -0.23853622 -4.14664082
-0.00026447 -0.00080324 0.00070459
8.32715255 1.86016631 -2.82617376
0.00029137 -0.00118489 -0.00031333
-4.35552327 6.49469343 2.92344688
-0.00002970 0.00032777 -0.00007841
-3.81568006 8.98429812 2.19833208
0.00023404 -0.00025491 -0.00009259
-4.21295634 -1.81034216 3.30069416
-0.00011258 0.00017468 0.00012040
-6.81207672 -2.74516315 2.59062684
-0.00065328 -0.00080206 -0.00064439
6.88477572 10.46788758 -8.66340054
0.00201281 -0.00042729 0.00028295
9.05222013 12.39232584 -9.25659128
0.00006691 0.00042046 -0.00102277
10.96016342 6.02761168 14.16215565
-0.00174467 -0.00075124 0.00149784
8.69267930 7.04319092 12.22097331
0.00004351 0.00064527 -0.00000717
-1.40996467 0.55707651 -7.92100915
0.00116920 0.00066246 0.00070556
-2.34523214 1.95877742 -10.06346705
-0.00014415 -0.00001902 0.00053604
11.24806393 5.86158556 -1.56575468
0.00106544 0.00082721 0.00046527
11.56625031 5.98287061 -4.53426875
0.00031918 0.00066124 -0.00105320
-7.87977397 -13.99448614 -2.01491531
0.00076161 0.00088383 -0.00076154
-5.63215055 -12.82127703 -0.92245821
0.00045426 0.00077047 -0.00035182
1.03342964 9.45528090 6.16093948
-0.00087597 0.00036351 0.00061335
-1.03552441 7.53103499 7.13527784
0.00015882 0.00061447 0.00045067
3.85850000 11.08213010 4.45540239
0.00006761 0.00177352 -0.00004281
1.70062656 12.86017147 4.22851685
-0.00079984 -0.00046325 0.00010377
9.76355120 11.13145640 -0.98209753
0.00035516 -0.00000093 -0.00047972
12.55687513 11.01613131 0.34202872
0.00014785 -0.00076575 -0.00052005
0.37230478 3.64368755 -1.88978955
0.00025604 -0.00023465 -0.00014569
3.00024997 3.08048529 -3.33377309
0.00019245 0.00037612 -0.00066141
7.88312707 -8.16838881 -3.55014784
-0.00002065 0.00057938 0.00013964
6.73574897 -8.26178989 -6.17066830
-0.00052628 0.00063987 0.00019130
8.40046930 4.51657567 7.29952565
-0.00061973 0.00114631 0.00000080
5.66967267 4.48941063 8.14126989
-0.00050602 -0.00104092 0.00038565
3.88916841 -1.97635763 4.91841656
-0.00079922 0.00031800 -0.00041627
1.51393208 -2.04587260 6.67690495
-0.00062716 -0.00113221 -0.00092679
-14.99462282 -2.96801134 5.82533155
-0.00009749 0.00120680 0.00009487
-14.95328327 -1.38370321 8.22933563
-0.00035354 0.00072281 -0.00047576
-5.37731421 -3.34643745 6.31893240
0.00036682 0.00054564 -0.00055576
-4.67765841 -0.85351248 7.67707720
0.00015018 -0.00033028 0.00064176
12.34644836 -5.50482101 -8.81856741
-0.00084709 0.00051515 0.00117876
15.05587842 -3.90242380 -8.42085606
-0.00087904 -0.00002759 -0.00003403
-4.70724998 -7.65737471 -2.80349237
0.00182130 -0.00003489 -0.00054929
-3.61501419 -6.46310615 -0.28317412
0.00016344 -0.00027715 0.00062650
-2.15378225 -8.88201773 -9.89228975
-0.00088843 0.00049882 0.00079462
0.62156002 -8.75388734 -10.98425245
-0.00115869 0.00011027 -0.00076891
-0.34671693 7.39637186 11.00460055
-0.00074583 -0.00048599 -0.00023603
-0.24341806 6.44392818 13.84312579
-0.00287028 0.00008505 -0.00021833
-7.08947614 -12.40489281 5.72352579
0.00062555 -0.00004924 0.00097333
-6.11153733 -9.90140702 4.69501192
-0.00004264 -0.00042395 0.00111969
-8.73973250 -2.10921556 -3.64950005
-0.00137162 0.00002044 -0.00160596
-11.45277348 -3.12438116 -2.64579509
-0.00030265 -0.00023670 0.00080331
-3.82663310 -6.37924488 9.28913207
-0.00106248 0.00019521 -0.00090617
-2.36936671 -7.82870907 7.05408352
-0.00041931 0.00109891 -0.00049443
7.20099232 -8.22151124 11.28648858
0.00051154 0.00193701 0.00205234
7.96508536 -5.53838634 10.30050952
-0.00009987 0.00087538 -0.00060735
1.96221255 0.14146190 -5.83885056
-0.00061281 0.00087446 -0.00092612
4.47251938 -0.70109957 -6.81803085
-0.00039535 -0.00026471 0.00114617
-5.56871403 4.14583915 6.57112592
-0.00075025 0.00059606 0.00041177
-6.83997886 3.68632276 3.84089548
-0.00150348 0.00066222 0.00028893
0.82619361 -3.80105892 1.29869968
0.00071174 -0.00050711 0.00004057
0.99109722 -7.02019485 1.68806399
0.00097042 -0.00022059 0.00035274
4.90897310 6.82346908 2.04748699
-0.00098503 0.00018522 -0.00067021
6.00375718 4.49249597 0.49846375
-0.00064992 0.00069379 -0.00166780
7.72530941 -11.05064861 6.08366996
0.00025168 -0.00114808 -0.00086087
6.11964290 -8.98376481 4.79044942
-0.00174577 -0.00110733 -0.00028096
-6.68079810 3.69561147 -1.18889324
0.00037019 -0.00019793 0.00005773
-5.43058756 1.08557570 -0.71927066
0.00036880 0.00003431 0.00074769
-0.60525759 6.57373759 1.62042063
0.00004566 0.00000982 0.00026814
0.48941864 4.37246890 3.17043630
-0.00081935 -0.00071889 0.00008526
1.71936135 -6.40621178 5.89417481
-0.00070494 -0.00029217 0.00188492
2.27427418 -8.47817478 7.67802672
-0.00064036 -0.00080310 -0.00014776
-0.99632415 10.16930399 -0.38613659
-0.00077802 0.00066552 0.00010589
-1.19032656 12.89757141 -1.40278256
0.00161717 0.00098085 -0.00167546
-13.25273416 -6.58579505 2.18774854
0.00018429 -0.00040947 0.00048617
-12.33925897 -7.07160766 5.01334251
0.00033672 0.00130182 0.00097478
-4.39588342 -10.49655582 -5.34077027
0.00063034 -0.00144298 -0.00023139
-4.82872539 -12.56296676 -7.32641241
-0.00014775 -0.00033352 0.00049537
13.91274795 2.58648920 2.54182005
-0.00035499 0.00037039 0.00105749
14.26105618 0.25407124 0.94848805
-0.00011662 -0.00007717 -0.00008661
-0.47965585 3.21812502 9.88427473
-0.00099585 0.00000692 -0.00036946
-0.59770071 4.23851285 7.13652039
-0.00070887 0.00019016 -0.00078403
-9.55197855 -7.92730129 -12.98288501
0.00001595 0.00109911 0.00040006
-10.64552171 -9.92931024 -10.85297074
0.00097841 -0.00028102 -0.00050838
-7.80438093 4.94078578 -6.23600678
-0.00020133 -0.00060218 0.00007652
-7.85251129 4.75364901 -9.36156649
0.00001061 -0.00120243 0.00012387
-9.06862488 9.26971998 7.33970406
-0.00052779 0.00120551 -0.00111217
-11.62937300 9.02764014 6.11493801
-0.00042183 -0.00083979 0.00018599
7.01018503 0.74526894 0.38845189
-0.00149229 -0.00068021 -0.00029410
5.69830619 1.95313668 3.06972575
0.00212231 0.00057113 -0.00028520
1.88543937 -4.82409116 -1.70655568
0.00047276 0.00070828 -0.00070708
1.33147278 -6.26314629 -4.35351034
-0.00071797 -0.00064681 0.00017016
-2.29002661 -0.82935259 0.53594240
0.00006013 0.00018533 0.00116897
0.00678259 0.55483640 1.24973481
0.00043561 -0.00055732 -0.00039069
-12.04110393 6.81433444 1.84202498
0.00045758 0.00045155 0.00120191
-14.64664463 5.85718629 2.62203226
0.00034302 -0.00036130 0.00117422
14.75166189 12.57283380 -6.05208659
-0.00011880 -0.00103886 0.00070447
11.99844449 13.35891347 -4.89900786
0.00134065 -0.00087377 0.00083268
7.00839075 3.48236150 -5.43758924
0.00118957 -0.00025043 0.00074171
7.85856819 4.54560196 -8.30553989
0.00045949 0.00118047 -0.00019931
-15.55032881 -4.53743636 -6.51387546
-0.00040203 -0.00093190 0.00193041
-13.03128756 -3.12484795 -6.32181511
-0.00014486 0.00097135 -0.00042984
4.73275073 -5.04800623 -9.84320517
0.00066525 -0.00084689 -0.00013120
3.34732751 -5.12939618 -7.21547792
0.00030334 0.00137844 -0.00009395
2.99791934 10.54594595 10.61005055
0.00101065 -0.00020359 -0.00136792
5.62801147 11.86121740 11.49309438
0.00023780 0.00069318 0.00082720
-2.51354574 -18.54707705 -5.06076940
-0.00095076 0.00014718 -0.00064158
-3.99936483 -16.51197837 -3.73493674
-0.00023999 0.00062524 -0.00073004
-5.07139146 4.54125661 11.21765632
-0.00040849 0.00061753 0.00045300
-7.77948088 3.21766577 10.71967737
0.00027832 -0.00022446 -0.00027929
3.03262310 3.12057668 -10.03047858
0.00065887 0.00007226 0.00024291
5.55316446 2.04693147 -11.52194732
-0.00051265 -0.00134637 -0.00035212