First atomset in PBE400 file s0025/md089.r
-8.36563600 -0.39063666 -15.23818684
0.00013466 -0.00017018 0.00023372
6.46040961 15.21697495 4.67885043
0.00018189 0.00039238 0.00005003
-12.96796854 -0.49414597 27.49398556
-0.00035609 -0.00009758 0.00029610
7.96864181 20.22215949 7.06412943
0.00003124 0.00008058 -0.00005838
-12.87837200 -22.54775077 11.55563124
0.00042863 -0.00017847 0.00026681
11.64171549 -12.32793910 14.60209684
0.00010053 0.00010991 -0.00004931
-2.32229626 1.71011456 4.80277956
0.00024475 0.00015582 -0.00010898
15.81588395 -4.76925139 -7.73966959
-0.00004371 -0.00012339 -0.00025366
-12.99971475 3.29518524 16.42746045
-0.00000942 0.00019663 -0.00037321
-4.88721793 -6.34304110 4.04806366
0.00024329 0.00023713 -0.00015527
-11.12141852 4.15086036 -17.47808329
-0.00014065 -0.00000572 -0.00007459
-20.05628809 4.08548452 33.77735150
0.00022152 -0.00021811 -0.00011504
4.01507346 13.86873757 -27.52275918
-0.00018036 0.00008192 -0.00043542
5.43438206 -1.96617601 -1.08610176
-0.00019068 -0.00009251 0.00011535
-12.83958310 -13.15760118 -0.66520313
0.00010047 -0.00010255 -0.00002634
26.93178213 0.24566853 4.06664387
0.00019560 0.00028544 -0.00004831
20.69584406 -20.14691584 -33.70081659
0.00042719 0.00007911 -0.00036994
15.75007156 4.58005902 1.75572324
0.00013697 0.00033557 -0.00012361
-0.60709856 -26.49741283 5.67463811
0.00034441 0.00020894 0.00015715
9.87791772 -12.14537710 -16.93919851
-0.00013727 -0.00016649 -0.00026885
-2.91174223 -5.03271757 -12.62290092
-0.00041936 0.00020442 0.00039453
3.44403626 1.95448244 -4.19231994
0.00006268 0.00029466 -0.00010218
5.28518403 -15.53592257 -10.27899143
-0.00021520 0.00023049 0.00011787
-8.81895894 12.71109759 4.42996214
-0.00011834 -0.00020462 -0.00010335
18.32552106 22.15800768 0.94475567
0.00007314 0.00023612 -0.00021680
1.06042327 7.60348880 1.98095173
0.00006306 -0.00015021 -0.00020914
-6.14686842 16.04224510 -2.59370283
-0.00007054 0.00009780 0.00018693
4.58762134 -17.96356037 4.81309078
0.00000710 -0.00005610 0.00007255
-1.66143020 4.73336480 8.74078201
-0.00001821 -0.00027164 0.00005124
-13.78438609 -16.24038389 3.33224939
-0.00026660 0.00008511 -0.00028607
-13.01288284 -4.85352163 -6.21146069
0.00011549 0.00026234 0.00015423
-13.45678526 -0.62768013 -3.46042636
0.00015869 -0.00010099 -0.00004531
14.92659397 -17.45537566 -13.00512322
0.00023899 -0.00009995 -0.00008700
-6.17622950 -12.02209571 9.14813113
0.00019719 -0.00009597 -0.00000423
-6.94928564 -9.41968505 -8.63139880
0.00009644 0.00010392 -0.00001651
-19.10973828 -7.81632409 9.66064448
-0.00023066 -0.00003033 0.00014562
-5.56946923 -12.87289107 -4.72735196
0.00003838 -0.00024292 -0.00030693
13.37467658 0.73423778 -23.36687837
0.00023381 0.00021721 0.00022010
8.67069698 -7.71180076 0.16871724
-0.00007257 0.00026299 -0.00010098
24.50699636 34.70333141 15.13158756
0.00022117 0.00003064 -0.00022354
6.03579066 28.96745225 -6.21911715
-0.00019283 -0.00049700 0.00023966
-6.17888898 -0.72068111 -10.26843871
-0.00023159 -0.00001110 -0.00001621
0.39086815 3.05560784 0.17232486
-0.00044316 0.00005990 -0.00033902
23.20971123 0.03965275 -7.03477916
0.00025810 -0.00006161 0.00046512
11.27184751 19.08274235 10.62153201
-0.00013896 0.00009811 -0.00029141
21.11007872 -4.19392635 -3.79865862
-0.00017201 0.00027876 -0.00000902
1.75276764 18.27141672 22.90904038
-0.00013368 -0.00023080 0.00007981
-17.91174850 -4.86457234 14.56497157
-0.00022731 0.00012676 0.00007753
0.49611379 -27.91276327 -7.99730998
0.00031592 -0.00034223 -0.00003188
19.21602825 3.33696798 -1.82520395
0.00018826 -0.00022253 -0.00001451
-3.72394987 12.77174722 0.95905043
0.00008202 0.00024473 0.00023860
-10.34318310 -5.93907102 -20.47411785
0.00006676 0.00013515 0.00010037
-11.24198940 14.32527244 -3.72902956
-0.00016642 0.00013540 -0.00001807
-25.66900411 -10.41801031 -11.77942631
0.00028250 -0.00022196 0.00004301
-4.85113844 5.84079862 -6.24023413
-0.00018832 -0.00007321 -0.00011641
-17.99678012 22.75639802 -12.50415366
-0.00006692 -0.00016046 0.00025133
-7.80197250 9.55852827 0.97753446
-0.00000529 -0.00008055 0.00006016
7.30406512 10.37283060 -4.55279666
-0.00030646 -0.00031838 0.00015698
0.83378660 11.93212724 -1.13916024
-0.00016337 -0.00004712 0.00004492
13.99867678 -16.50717489 -8.10845185
-0.00000515 -0.00000458 0.00003284
1.30292903 -8.27937491 4.26260145
0.00017519 0.00007187 0.00005051
15.43523469 -6.30517620 8.56681384
0.00004165 0.00006284 0.00018836
21.12352149 9.38096056 6.50310755
-0.00001570 0.00025953 -0.00009359
8.05004325 -11.76756344 11.21749840
0.00020194 -0.00008750 -0.00034291
-7.80458222 -2.12540314 -15.87559828
0.00049818 0.00021737 0.00034645
-9.86189323 0.17769020 -16.27250302
0.00007913 0.00020270 -0.00010938
7.17126746 16.06442000 3.12064105
0.00026979 0.00044482 -0.00114417
4.68969551 14.94334224 4.19591083
0.00071888 -0.00014168 -0.00030821
-13.07249131 1.17898993 28.08074234
0.00016797 -0.00002584 -0.00100551
-12.33316288 -0.25468509 25.75554535
-0.00007691 0.00000682 -0.00058134
9.05210337 21.25232688 5.98130585
-0.00111217 -0.00006466 -0.00047315
6.92403124 18.82941494 6.11743945
-0.00100025 -0.00036469 0.00050727
-14.65785696 -23.16254067 11.39970160
-0.00013216 0.00003769 -0.00102449
-12.06268556 -24.12053646 11.65216699
-0.00074635 0.00062618 0.00011872
12.93744820 -11.00030867 14.68406262
0.00002540 -0.00066291 0.00011583
12.88065520 -13.81487018 14.71140343
-0.00020240 -0.00042964 -0.00055735
-4.09212332 1.38204873 4.55640510
-0.00050244 0.00016562 0.00014361
-1.76252169 -0.04567096 5.36774721
0.00053700 -0.00053965 -0.00104167
16.56029718 -3.20670898 -8.53332385
-0.00073494 0.00040774 0.00022847
13.98661734 -4.41952757 -7.83764373
-0.00005342 0.00028560 0.00043994
-14.67475177 4.02894421 16.43507355
0.00060234 -0.00065400 0.00036722
-12.72793658 2.39817262 14.77689370
0.00061291 -0.00019357 0.00086901
-5.74345485 -6.13005733 5.62886971
-0.00076355 0.00126805 0.00047100
-3.71369896 -4.98056444 4.04758657
-0.00056909 0.00066991 0.00100749
-9.64383982 4.17928740 -18.61828020
0.00002406 0.00110648 -0.00055247
-10.60639432 4.70592815 -15.82181055
0.00055035 -0.00023476 0.00009276
-21.89305292 3.83404611 33.30850017
0.00012029 -0.00097034 -0.00039761
-19.55130730 5.52106509 34.88321298
0.00071560 0.00045060 0.00015780
3.43324533 14.42593213 -29.19834104
0.00006041 0.00057150 -0.00019739
2.65206709 13.14651151 -26.39292743
0.00002700 -0.00009966 -0.00034658
7.21941570 -2.13125435 -0.59674080
0.00015172 -0.00003934 0.00008543
5.58238025 -0.82858279 -2.67038604
-0.00030164 0.00025673 0.00012674
-13.54063502 -13.40067894 -2.36533725
0.00055142 -0.00004351 -0.00040248
-13.03750280 -14.69372904 0.20389456
0.00109299 0.00064733 0.00007322
27.45558381 -0.17131493 2.32929650
0.00014554 -0.00069730 -0.00002381
27.20799263 2.00170668 4.60243550
-0.00096770 0.00097897 -0.00010106
21.94272545 -21.21804983 -32.88187562
0.00013489 -0.00051601 0.00106927
21.03747228 -19.66230810 -35.55116147
-0.00008453 0.00047861 -0.00008778
17.15470910 4.44687827 0.55800554
-0.00058398 0.00029637 -0.00106983
15.21190803 6.34872986 1.60200388
0.00021638 0.00095916 -0.00033694
-0.46163028 -26.94036394 7.46445038
0.00006480 -0.00075566 0.00042084
0.97450058 -25.71890245 5.27732317
0.00053827 -0.00034558 0.00077886
8.69348919 -10.92361182 -17.64960384
0.00086880 -0.00037866 0.00046582
11.57461514 -11.76163978 -17.54241563
-0.00046514 -0.00045315 0.00011143
-2.10323973 -4.24009404 -11.08637927
0.00021867 0.00031786 -0.00004234
-4.47982307 -4.19408731 -12.15983076
-0.00042399 -0.00012015 -0.00018732
2.61981070 2.44506447 -2.46857461
-0.00014230 -0.00016087 -0.00030687
2.02473785 1.39585306 -5.27772174
0.00102069 -0.00042175 0.00061989
6.47141950 -14.41004653 -11.12552408
-0.00083293 -0.00000923 -0.00064594
5.55940439 -16.36266531 -8.57419970
0.00036289 0.00016398 -0.00029021
-8.03051002 13.26737846 6.03269987
0.00015457 -0.00065830 0.00075468
-9.67460777 14.18010202 3.60393651
0.00008951 -0.00019000 0.00018155
18.75993947 20.99837383 -0.29885645
0.00015927 0.00035117 0.00088126
18.50195972 23.79746872 -0.01563967
-0.00042696 0.00035673 0.00144797
2.59133379 6.96475251 3.08376092
-0.00004244 -0.00110117 0.00050618
-0.22625978 8.11407613 3.17473453
-0.00052733 -0.00044924 -0.00015456
-5.46050552 14.92999090 -1.07681716
-0.00047443 0.00006537 0.00017998
-7.80625345 15.25682747 -2.84812861
-0.00000979 0.00031324 0.00190186
4.79842740 -18.25729591 6.65477370
-0.00047908 -0.00098010 0.00007742
6.16390667 -17.22470034 4.20785362
-0.00117954 0.00079239 0.00049282
-1.95396319 3.60726587 7.12671525
-0.00038612 -0.00013268 0.00153562
-1.63599990 6.55790533 8.06688689
0.00043734 -0.00046426 -0.00057198
-14.12857885 -14.73814466 4.41331903
-0.00084619 0.00081746 -0.00030074
-12.76950988 -17.45845076 4.51681647
0.00019378 0.00032152 0.00080179
-13.19836524 -3.09562153 -5.16341291
0.00005566 -0.00003688 -0.00031383
-14.52575331 -5.48429470 -7.02362728
0.00018728 0.00010566 0.00010451
-13.32131284 0.72659515 -4.80799372
-0.00027237 0.00032673 -0.00052247
-11.86802170 -0.00998693 -2.31694345
-0.00148813 -0.00050711 -0.00037579
16.13132359 -18.79907977 -13.36469553
0.00005137 0.00023928 -0.00049938
14.18899792 -17.69041172 -11.20133606
-0.00025438 0.00024912 0.00047523
-4.95466665 -11.25546612 10.38146228
-0.00039883 -0.00095099 0.00009823
-7.09282987 -13.43919155 9.83810206
-0.00019286 -0.00035399 0.00111067
-6.80586925 -7.58478315 -8.17276464
0.00075375 0.00042949 0.00046295
-5.44047593 -9.92974989 -9.57093875
0.00048280 -0.00107950 -0.00088130
-19.10171358 -7.54482003 7.91635976
0.00012596 -0.00135138 -0.00020498
-17.96320740 -9.34147516 9.73708532
0.00037626 0.00122631 -0.00002920
-4.40596784 -12.07254372 -3.57941575
-0.00027166 -0.00022531 0.00004421
-6.27396530 -11.43874518 -5.74238947
-0.00057688 -0.00099941 -0.00067760
14.25196259 2.22995446 -22.65582672
-0.00082593 0.00026516 0.00092372
14.74941636 -0.60212827 -23.34336039
-0.00020691 -0.00014193 -0.00015334
9.41467047 -9.43262971 -0.20295258
0.00003864 0.00016459 0.00046180
9.13755779 -6.80035369 -1.43099565
0.00007086 -0.00038034 -0.00038450
25.89914038 33.76196227 14.45437267
0.00032922 0.00041718 -0.00085127
23.80191070 33.72110393 16.52331856
0.00018178 -0.00004962 -0.00032952
6.36829963 30.43281135 -5.14956363
-0.00033345 -0.00089877 -0.00046408
4.76211652 27.75181669 -5.43760901
0.00018625 -0.00017240 0.00070174
-5.05286044 0.92918489 -10.44936603
-0.00149850 -0.00157131 0.00019543
-6.97525475 -0.61806937 -11.85869471
0.00017156 0.00001067 -0.00089289
-0.25336380 2.31484116 1.82081764
0.00033284 -0.00009375 0.00107493
0.18031799 4.95702865 0.52321957
0.00040599 -0.00057036 0.00095880
21.85070286 -0.55424791 -5.81257468
0.00011966 -0.00017014 -0.00117823
23.86796216 -1.66451479 -7.65472967
0.00055928 0.00018710 0.00000671
9.73544762 19.63167248 9.58023054
-0.00044674 0.00011310 -0.00008623
10.70409004 18.78798531 12.38153256
0.00022215 -0.00005582 0.00101773
19.81127139 -5.53967081 -3.80430762
-0.00012547 0.00069165 0.00020352
22.28121796 -4.32655230 -2.32353785
0.00011268 0.00072480 0.00112370
2.55065952 16.73192283 22.17489107
-0.00035093 -0.00011288 0.00166464
3.00306811 19.74323539 22.90041783
-0.00010321 0.00039419 -0.00027568
-18.11063368 -5.88074311 12.84547575
0.00079685 0.00103594 -0.00084715
-17.71815195 -3.05995747 13.90489037
0.00018335 0.00027828 -0.00040342
-0.01836380 -28.21748519 -6.22374488
0.00007761 0.00003222 0.00094167
2.22255570 -28.52510138 -7.92543622
-0.00140707 0.00008047 -0.00030094
18.79842607 3.92488227 -3.53417197
0.00012291 -0.00015366 0.00037536
21.11038806 3.53068185 -1.40735538
0.00067734 0.00024156 -0.00116953
-4.10629735 13.57422997 2.55509743
0.00078005 0.00078246 -0.00043399
-4.80982051 11.33448155 0.69365107
0.00008850 0.00016310 0.00075111
-8.79314654 -5.95004681 -21.49665389
0.00008529 -0.00068968 0.00094050
-11.64247479 -6.32933237 -21.68371357
0.00097493 -0.00004397 -0.00017959
-11.22040382 13.20913316 -5.19359838
0.00055595 -0.00124591 0.00010982
-11.72794217 15.98646553 -4.53544983
-0.00067255 -0.00064524 -0.00017543
-24.35039123 -11.03431372 -10.48473457
-0.00028499 -0.00099213 0.00036425
-24.87774734 -8.68938435 -12.11174640
-0.00111000 -0.00073105 -0.00067094
-4.99848396 7.56110118 -5.64722641
0.00036159 -0.00075712 0.00015507
-4.06609285 5.52573906 -7.88300158
-0.00008313 -0.00041486 -0.00009401
-18.57734974 24.52648292 -12.58546381
-0.00052843 0.00031457 -0.00078077
-18.08877517 22.15195783 -14.29576878
0.00028991 -0.00024723 0.00032659
-9.15613571 10.02749730 -0.12673733
-0.00041795 0.00085087 0.00080961
-8.47856871 10.56949383 2.49464853
-0.00010577 0.00017200 -0.00003931
8.40463171 10.77027897 -5.90054833
0.00017284 -0.00093264 0.00077286
6.20183188 11.90286082 -4.30772260
-0.00047383 -0.00079768 0.00026565
-0.91956659 12.61330001 -0.84383613
-0.00068543 -0.00003584 -0.00051725
1.06592558 10.27412845 -0.30158729
0.00007412 -0.00033548 0.00033435
12.58709354 -17.81042080 -7.45665994
-0.00044187 0.00069872 0.00031180
15.68006247 -17.16235859 -7.45593323
-0.00061484 -0.00010882 0.00075805
0.56139148 -7.71734128 5.86471015
-0.00051465 0.00043431 0.00039112
0.49182280 -7.31917129 2.92496467
-0.00025342 -0.00024465 -0.00007896
13.78102263 -5.93420834 9.27430449
-0.00103521 -0.00011445 -0.00038822
16.20326015 -7.54321552 9.66567553
0.00097304 -0.00050506 0.00014247
19.47822295 9.91539496 7.24173274
-0.00049493 0.00027228 -0.00028670
21.78123274 11.05831769 6.27749538
-0.00028085 -0.00019261 -0.00023353
8.82854212 -12.16239344 9.42960569
0.00103853 0.00016679 -0.00008347
9.62920005 -11.49397139 12.17813419
-0.00041588 -0.00055159 -0.00118895