First atomset in PBE400 file s0019/md032.r
-11.93222951 0.00399502 -6.30782803
0.00034009 -0.00013965 -0.00006071
0.53188859 2.94508169 7.44922188
-0.00024362 -0.00019715 0.00018497
8.01399763 -5.40435595 -16.04752083
0.00025764 0.00008610 0.00009556
-4.17605987 32.73091941 -5.46742209
-0.00007833 0.00006179 -0.00014047
-10.49084492 14.33800054 -8.35661146
0.00028733 0.00005088 0.00013050
-16.90194532 4.17746990 7.94082336
-0.00025713 -0.00012542 0.00007762
-3.93620083 5.31950351 8.34227468
0.00007970 -0.00007539 -0.00020626
3.97454510 -8.98786310 -13.89210093
-0.00004017 -0.00027192 -0.00017645
6.58733094 3.33841495 15.78407509
-0.00021579 -0.00008041 -0.00003494
-0.04838893 11.81440083 7.13126735
0.00008593 0.00013603 0.00004722
-0.01996705 -1.64251821 -6.53376625
-0.00008894 0.00017390 0.00016745
-0.02228680 17.10545073 23.16444442
-0.00002786 0.00030195 0.00018092
-5.03028321 -10.59288342 -18.18541805
-0.00010934 0.00000077 -0.00016517
15.23265497 12.08052416 -2.31128508
-0.00005165 0.00008024 0.00008898
12.39715178 7.95401088 -0.95527347
0.00043138 0.00016575 -0.00036959
10.82701237 -12.67422965 11.72379779
0.00003965 -0.00002151 0.00037448
-7.10076256 -5.54847402 -12.91206307
-0.00000489 -0.00018738 -0.00018588
5.92979039 0.83231157 2.76409968
0.00009748 0.00006027 0.00026244
0.62313838 17.73585803 10.57626564
-0.00022318 0.00023721 -0.00023569
18.62061810 -2.17395885 -5.12332121
0.00041284 -0.00007811 0.00022641
-15.30601798 -6.08053071 2.34810070
-0.00000611 -0.00019660 -0.00014155
1.32071035 -13.75482436 17.63373987
0.00033923 -0.00027291 0.00015641
13.79201695 4.79216699 -13.97689032
-0.00000652 0.00026108 -0.00003527
-10.43789560 4.53482229 -4.81153854
-0.00027268 0.00004602 0.00003754
-5.19224673 1.86475696 -11.09089452
-0.00002533 -0.00009987 0.00020806
9.23058027 -2.29914727 -1.13705645
0.00031785 0.00020045 -0.00014056
9.67244854 -6.21145003 -5.67009520
0.00024591 -0.00031930 0.00004445
-0.10057714 3.09310463 -4.18357360
0.00003395 -0.00016521 0.00015452
-3.44761307 5.46678880 2.62290533
-0.00022485 0.00002524 -0.00008957
-0.41156899 0.53214166 11.97383203
0.00002310 -0.00015287 0.00008472
-24.03989129 -2.31678735 6.99564179
0.00001359 -0.00015083 -0.00011120
18.03532123 3.63268495 -6.63608488
-0.00021583 0.00044103 -0.00026669
2.18454194 -3.17304193 2.84126954
-0.00009526 0.00004515 -0.00024069
4.80407011 0.62198236 -2.98186502
-0.00013554 0.00008820 -0.00013100
-9.86079594 1.47903535 5.95371512
-0.00015596 -0.00002391 0.00025058
-27.37771818 16.05043104 -9.70178743
0.00026438 0.00007908 -0.00030536
-1.42367115 1.06468667 0.46443062
-0.00006473 0.00010892 0.00033445
-1.06446668 -8.78542735 18.85132031
-0.00024148 0.00001710 0.00028210
14.89322436 6.27136573 3.27372968
0.00026027 0.00005855 0.00004717
-6.94155750 -5.98543412 -19.76100093
-0.00002317 0.00004253 0.00013546
1.79546871 6.98277450 4.45182167
0.00005058 0.00003231 -0.00017645
10.21724410 8.09949161 7.17785864
-0.00004859 0.00004795 -0.00060055
2.98789932 -9.61423903 2.83147494
-0.00021198 -0.00025667 -0.00002499
7.31090848 -12.51393110 -1.19036792
0.00004157 0.00005119 -0.00005697
0.24890622 8.10792092 -0.74314121
0.00011106 0.00012770 0.00031467
-4.31079434 -3.39004293 -0.44693743
-0.00034564 -0.00049655 -0.00020906
11.07525644 -21.56028593 1.68924413
0.00002610 -0.00036424 -0.00037446
12.49992806 -8.00041202 8.42360601
-0.00007469 0.00007221 -0.00019107
-12.10219638 6.36299030 -9.70570510
0.00028649 -0.00011044 0.00002449
7.29554600 -24.86552633 -9.34668400
0.00037147 0.00010064 -0.00032679
6.19263707 5.63286613 -3.14041992
0.00011200 -0.00006591 0.00033312
4.52302873 6.50809017 12.29028956
-0.00023858 -0.00014714 -0.00029089
6.39265753 -9.75727695 -5.78187949
-0.00033498 -0.00009990 0.00028264
4.06449254 -5.24140088 -7.99668669
0.00000940 0.00012117 0.00011680
-3.66622778 10.56881488 -10.12999302
0.00013803 0.00003633 0.00001443
-4.00885570 -12.15400630 0.24919427
0.00018398 -0.00027496 -0.00005099
-8.95824885 -1.15130998 13.60962099
0.00022419 -0.00008220 -0.00017636
-0.24844269 -15.31057932 -12.26239484
0.00004689 0.00021702 -0.00013642
8.44094560 -0.53160191 -14.36203067
0.00026567 0.00047811 0.00012600
7.54006698 7.38314920 2.72798836
0.00057936 -0.00009497 -0.00004205
-7.77787494 -13.17889543 9.35514245
-0.00035945 -0.00012930 0.00038412
5.78865249 -12.07448230 13.14047704
-0.00019478 -0.00009518 0.00012507
-5.66443258 -2.33433538 7.04033950
-0.00021429 -0.00002383 -0.00000444
-10.89432619 -7.87264390 0.05356155
-0.00031507 0.00010635 -0.00019757
-13.59641270 -0.05780924 -7.27699359
-0.00082234 -0.00100152 -0.00073156
-10.81544737 -0.79165690 -7.59535396
0.00021858 -0.00050213 -0.00057768
-1.33672287 2.99157561 7.97393029
-0.00064251 -0.00073641 0.00015266
0.91173729 4.38278732 6.27385726
-0.00010431 -0.00012552 0.00070403
7.84699958 -5.35791559 -17.98027868
0.00085151 0.00001367 -0.00074545
9.58914194 -6.49482702 -15.82391168
0.00039409 -0.00013233 0.00113665
-5.57042134 33.58328018 -4.52823804
0.00026181 -0.00083430 0.00032075
-4.66153118 30.95351074 -5.74424925
0.00029440 -0.00026544 0.00110706
-9.57149124 13.65744631 -6.80465695
-0.00017893 0.00069837 -0.00002557
-10.91748417 12.90914970 -9.47128892
-0.00022371 -0.00015008 0.00015486
-15.98045267 2.65953326 8.38446647
0.00000792 0.00036258 -0.00001349
-15.64495098 5.41761845 7.19851898
0.00079955 -0.00022544 0.00035391
-2.81559110 6.58321548 9.26488532
-0.00085628 -0.00029907 0.00029134
-5.70402816 5.95396125 8.00054860
0.00031115 -0.00053959 0.00064029
2.68000793 -7.60420904 -13.52641821
0.00037893 0.00002508 0.00027026
5.28490143 -8.24159310 -14.89060063
-0.00030269 0.00048558 -0.00018675
6.84255082 1.62508974 15.09992743
-0.00039142 -0.00031822 0.00142349
5.29066904 3.92996363 14.54491634
-0.00103414 0.00061524 -0.00011828
1.32413961 13.03591174 7.65141554
0.00052844 -0.00012493 -0.00054185
0.93029020 10.96638857 5.67878045
0.00024665 0.00177128 -0.00015966
0.34273353 -0.15356515 -5.40297927
0.00095162 -0.00046047 0.00053897
1.26201522 -2.88710279 -6.59969029
0.00014152 -0.00053984 -0.00085387
-1.86754505 17.55706705 22.85548593
0.00058120 -0.00048763 0.00012158
0.37111329 16.36305594 21.48091121
-0.00013482 0.00040881 -0.00073229
-5.58415134 -11.82009265 -16.81149488
-0.00004087 0.00050313 0.00084990
-3.25221710 -10.07134980 -17.81374812
-0.00037092 -0.00056968 0.00078732
17.04795942 12.09356694 -1.36986644
0.00061513 0.00024102 0.00048932
14.30327400 10.63672609 -1.53228679
-0.00116361 -0.00086555 0.00011612
12.34445342 6.51773047 -2.05767834
-0.00013211 0.00018475 0.00048466
10.63575484 8.47346950 -0.84800302
-0.00062388 0.00044028 0.00078612
10.39633992 -13.18902264 9.86113189
0.00041789 0.00004480 -0.00004027
9.23285886 -12.42982249 12.42756401
-0.00006701 0.00124843 0.00031963
-6.50881334 -4.17401681 -14.08251150
-0.00088850 -0.00029748 -0.00051859
-8.86212506 -5.98339454 -13.45396036
0.00009849 0.00033214 -0.00082508
4.40297887 1.88341459 2.86068714
-0.00123468 0.00147931 0.00024385
6.70201503 0.89940674 4.47026595
-0.00090428 0.00027605 -0.00108102
-1.05559190 17.56914747 11.30691756
-0.00093565 -0.00014564 -0.00034900
0.44575635 19.28197341 9.37678162
0.00028614 -0.00016766 -0.00043582
20.50249688 -2.26299592 -5.45553960
0.00011036 0.00075443 -0.00044161
17.92936422 -0.48097627 -5.50697754
0.00065035 0.00040871 0.00028370
-13.70270116 -6.96028438 2.38834508
-0.00043738 0.00051024 0.00058126
-14.96719192 -4.70572203 1.01032850
-0.00078705 -0.00045776 0.00089691
-0.51273571 -13.74781521 18.25100272
-0.00001582 0.00138234 0.00025865
0.94810682 -14.10586644 15.89150826
-0.00132822 -0.00064158 -0.00024335
13.76156892 3.42542522 -15.26328412
-0.00057197 -0.00039455 0.00013695
12.93674769 4.33620826 -12.42915893
0.00027344 0.00039048 0.00000493
-11.34549407 2.82397336 -5.42037168
0.00010315 -0.00003890 0.00100768
-10.88759612 5.82721418 -6.02309899
-0.00101494 -0.00081301 0.00057066
-3.25442349 1.34972821 -11.40648447
-0.00000627 0.00010258 0.00051757
-5.39075232 3.48041016 -12.11730447
0.00073114 0.00012519 -0.00087223
7.77097428 -1.47449399 -2.06905831
-0.00058741 0.00054702 -0.00036099
10.20313504 -2.88440860 -2.52382889
-0.00053765 -0.00016306 -0.00021450
10.86649710 -7.41552009 -6.79659911
0.00015265 0.00084707 0.00055722
9.98526607 -4.54667427 -6.29687350
-0.00125250 0.00062823 0.00031838
-1.71115754 3.70054210 -4.82880324
-0.00025883 0.00035874 0.00047267
-0.53993891 2.48369651 -2.43902118
0.00021225 0.00050602 -0.00016863
-5.38107649 5.70645504 2.37772365
0.00005138 -0.00028722 0.00092696
-3.40429201 5.05966182 4.41656800
-0.00015351 -0.00074956 -0.00035974
0.57358990 1.51129379 10.78130054
0.00033506 -0.00089155 0.00065456
0.26845577 -0.22327278 13.47772923
0.00003764 -0.00054322 0.00044982
-23.48051118 -0.49900482 7.13667037
-0.00085839 0.00101806 0.00000191
-23.14613696 -2.57101937 5.37367143
-0.00009171 0.00042468 -0.00079787
17.54464915 2.79159656 -8.14937920
0.00010281 0.00133674 0.00125177
16.36681550 3.98974533 -5.79106572
0.00020946 0.00073888 0.00007785
1.28068530 -4.32876307 1.75045278
0.00026502 -0.00053565 0.00087082
3.31954509 -2.39817991 1.70397871
0.00002380 -0.00091609 -0.00035127
4.65246564 1.24050450 -4.76722667
0.00061594 -0.00055837 0.00061091
4.62706500 2.31813222 -2.36606734
0.00010931 0.00004112 0.00007679
-10.85272579 1.00557007 4.38718118
0.00067469 -0.00052440 -0.00071772
-8.37174059 0.36788344 5.83205959
0.00047673 0.00023340 -0.00086609
-27.28560367 15.41601843 -7.98340103
0.00005546 -0.00026086 -0.00026364
-29.07402483 16.64240308 -9.92609343
-0.00106296 -0.00072633 0.00024573
-2.31633515 2.37545238 1.64495776
0.00018458 -0.00002477 0.00011898
-2.51411637 -0.42535461 0.82321550
-0.00007555 -0.00055372 0.00099270
0.42584100 -10.04132544 18.49041724
-0.00069889 0.00022554 0.00022006
-1.58350569 -9.80001622 20.26269197
0.00118683 0.00053454 -0.00058404
13.77882658 4.77680458 3.53076360
-0.00043988 -0.00056478 -0.00011710
14.11519811 6.68866807 1.55803060
0.00027113 -0.00133162 0.00059556
-8.50035265 -6.31802903 -20.91859933
-0.00000400 0.00098484 -0.00038600
-5.86817784 -7.52395315 -19.66454142
-0.00080485 -0.00002331 0.00005207
1.26459943 7.11774322 2.63957248
0.00070138 -0.00069508 0.00033046
3.70254508 7.10536259 4.46882804
0.00080331 0.00036968 -0.00094586
10.43022347 8.43154618 5.40887844
0.00134803 0.00036800 -0.00033431
11.65705677 7.14919614 7.58456471
-0.00028458 -0.00011082 -0.00117981
2.48881151 -8.32611932 1.53967605
0.00022783 0.00075671 0.00006666
4.25128649 -8.79949055 3.87366858
-0.00021962 0.00079930 0.00026434
7.05087847 -11.59415777 -2.95105037
0.00043582 -0.00111563 -0.00086279
6.79490683 -11.02802043 -0.09679146
-0.00065008 0.00058998 0.00022609
1.79638960 8.89075062 -1.27154612
-0.00031436 -0.00036550 -0.00047460
-0.11402122 6.69117556 -1.91402266
0.00020480 0.00043864 0.00094146
-4.76892839 -2.81703476 -2.24618517
-0.00143642 0.00113591 0.00069187
-5.85289990 -4.14504159 0.13191299
0.00062679 0.00160064 0.00002026
9.30561244 -21.41414225 2.00689940
0.00023086 0.00053562 -0.00031020
10.97338566 -22.94432057 0.38611402
0.00102941 0.00042682 -0.00035689
13.79878943 -7.82617720 7.04636126
-0.00002308 -0.00043214 -0.00061657
12.99251358 -9.53947350 9.30073031
0.00058951 -0.00033941 -0.00033558
-12.26557503 7.92497617 -10.84612949
0.00015034 -0.00096776 0.00058531
-13.87139002 5.89401318 -9.33749729
0.00020284 0.00065447 -0.00028933
7.66907471 -24.82717644 -11.12650483
-0.00036534 -0.00063258 -0.00076948
5.93064586 -26.04809176 -8.93156289
0.00003737 0.00076938 0.00001267
6.39261247 4.39961400 -4.65817760
-0.00028083 -0.00053715 0.00013784
5.03719683 6.97576118 -3.98748657
0.00010152 -0.00051967 -0.00054760
2.75735435 6.55338882 11.98858664
0.00028509 0.00137740 -0.00070530
5.31756087 6.14161392 10.67519696
0.00060418 -0.00045753 -0.00132657
7.71383847 -8.44852973 -6.26397734
-0.00073285 0.00009478 -0.00039521
5.61881298 -10.66379866 -7.19515237
0.00125990 -0.00018109 0.00016445
3.42370559 -5.53875199 -9.73286588
-0.00012769 0.00108302 0.00006516
4.54703508 -6.77930707 -7.07524824
-0.00057636 0.00043624 0.00096404
-4.14072494 10.01084476 -8.41790395
0.00010518 0.00042818 0.00060472
-3.86445158 12.36644188 -10.39485371
-0.00033236 0.00136245 0.00037141
-3.03343438 -13.76272835 0.34574432
0.00090518 -0.00002505 -0.00030735
-3.85400760 -11.50916510 2.03410823
0.00002214 -0.00068645 -0.00002391
-8.36402228 -2.89863935 13.07488020
0.00039972 0.00023029 0.00047697
-7.47391253 -0.24683582 12.78625332
-0.00077956 -0.00072306 0.00086529
-1.56389131 -14.49390882 -11.23975300
0.00006552 -0.00029795 -0.00033831
-0.06750433 -14.27257310 -13.82959132
0.00023818 0.00028026 0.00037145
8.01463548 -2.27788320 -14.91101533
0.00052148 -0.00054366 0.00051945
10.19599679 -0.59644916 -14.34936713
-0.00070302 -0.00045095 -0.00003286
7.91896388 5.73958327 2.03689831
-0.00088123 -0.00045835 -0.00076096
7.09869446 8.26831095 1.17145531
-0.00071135 0.00026917 -0.00042950
-9.00300723 -14.69794704 9.49684380
-0.00004434 -0.00065565 -0.00040227
-6.63787942 -13.44045140 10.86263106
-0.00085480 -0.00078049 -0.00011044
5.23784100 -13.87859321 12.73358844
0.00103225 -0.00092432 -0.00017744
5.42496366 -11.08729309 11.66665013
-0.00033873 0.00042141 0.00069804
-3.88474728 -1.89730469 7.10431913
-0.00122650 0.00030103 -0.00030814
-5.65676443 -3.54237677 5.53831349
0.00015323 0.00065559 0.00036766
-11.89795484 -7.31130092 -1.41556229
-0.00013346 -0.00032460 -0.00062495
-9.57803253 -8.85716650 -0.84178148
-0.00004207 0.00048803 -0.00035598