First atomset in PBE400 file s0002/md094.r
-4.35978928 -32.29097985 6.08024743
-0.00021201 0.00013547 -0.00013148
4.04279515 11.05397887 14.30903089
0.00015575 -0.00004838 -0.00002980
18.48421535 2.63468135 -0.67141433
-0.00015284 -0.00012543 -0.00012906
-7.12707173 7.55233311 10.99696436
-0.00014312 -0.00009800 0.00009699
-12.07767205 -5.89122726 -0.21325210
-0.00001239 0.00023810 0.00008713
13.10118212 -14.06424681 4.26784218
-0.00013126 0.00008522 -0.00002221
0.62617547 7.47745152 5.30563747
0.00024874 -0.00032670 -0.00020072
-6.79185867 2.30269149 -9.28149311
0.00009685 0.00005031 0.00019855
10.54792541 13.57733793 -12.30782477
0.00007811 0.00008669 0.00023377
-23.59486874 -22.25172073 -5.19228266
-0.00009035 -0.00002525 0.00025093
14.89762529 -3.76945293 -6.35945793
-0.00003370 0.00026544 0.00018856
-0.06971005 11.47284371 11.33651926
0.00018274 0.00000734 0.00032312
25.25273219 -17.43726638 10.71518919
-0.00005365 0.00012107 0.00000275
-4.89273653 -6.04423616 -0.91462303
-0.00020952 -0.00003672 -0.00026764
-6.48419653 7.34356613 0.14999832
-0.00001258 0.00018971 -0.00028543
-0.00456557 -22.67002359 -11.15390620
0.00020976 0.00016875 0.00027691
5.36970615 0.08149904 -5.08006021
-0.00011428 -0.00035786 -0.00012238
-5.84279309 17.30569454 -10.03999691
-0.00063663 0.00004308 -0.00002420
-8.28502547 -2.07487275 0.93706439
0.00036601 0.00016173 0.00015933
-19.62253753 -4.56574705 10.48006178
0.00009627 0.00006246 0.00016009
4.58615674 13.91760932 2.80835836
0.00001716 0.00011398 -0.00016391
17.31415267 -17.87637091 6.07989358
-0.00003996 -0.00013164 -0.00009741
-9.51148003 10.36295344 -4.25819428
-0.00006611 -0.00047183 -0.00037482
-1.18778999 19.66293856 -35.93103680
0.00023593 -0.00009675 -0.00014435
-17.77334603 -10.06171604 -13.40403231
-0.00027263 -0.00018888 0.00030826
-3.39227336 -11.80424320 -7.02503256
0.00015548 0.00008293 0.00008220
-15.62990567 6.09767105 26.51697692
-0.00010215 0.00017280 0.00003985
10.23804711 20.00675235 -13.21250388
0.00006458 -0.00011452 0.00002844
-6.59759600 -3.55081160 6.05495497
-0.00006337 -0.00044787 0.00020136
-0.81433510 -3.92463373 -3.51472307
0.00009571 -0.00025297 -0.00011720
11.91916288 2.98725801 -1.61435854
-0.00022237 0.00020879 -0.00004093
1.76386916 8.42133504 -0.39378978
-0.00003386 -0.00012066 0.00006701
0.80095609 16.38745075 16.03819074
0.00004963 -0.00000010 0.00012786
3.18191105 18.50544868 -23.13333130
0.00024867 -0.00008712 0.00007102
-8.87546561 15.15442821 -3.35264620
-0.00001785 0.00005350 0.00019487
7.74263112 4.34494292 -4.34555190
0.00012671 -0.00019367 -0.00028447
6.40977743 -4.19882998 -8.37021401
-0.00027355 0.00001733 0.00012273
-16.84155028 -19.19139754 10.66195392
-0.00008199 0.00027959 -0.00007058
-13.81647842 -24.07563877 27.39961377
-0.00019572 -0.00012105 -0.00015557
11.41653946 -14.58281767 -10.44817504
0.00001274 -0.00027653 0.00019195
13.27198150 26.65651463 26.81390444
0.00001715 -0.00014851 0.00007898
10.46467054 8.83826972 -0.47709388
0.00024220 0.00021574 0.00023302
3.88962106 -21.76892943 3.10752134
0.00022251 0.00015834 0.00009286
-8.38178313 0.91365549 -4.56349997
-0.00000045 -0.00017329 -0.00037388
-18.47754099 -13.65756223 6.20901614
0.00027594 0.00026799 0.00000212
6.40735394 11.52151088 -1.17936395
-0.00029130 0.00011257 0.00026056
-13.20892927 13.68727660 3.37351917
-0.00011542 0.00012443 -0.00013629
3.52075478 7.81976299 18.10905174
0.00018463 -0.00023201 0.00023017
-1.58571763 13.10363364 -2.21904957
0.00024545 0.00006673 0.00027717
0.24284415 -1.34883304 -18.54058128
-0.00010176 -0.00005702 0.00007671
20.03858789 -13.92935382 3.56408786
-0.00008955 0.00005368 0.00006175
7.62840959 -2.74756423 -1.32518584
0.00003307 -0.00015279 -0.00013207
15.45915512 -1.13233145 10.41883284
-0.00030539 0.00029147 0.00007033
11.01819359 15.94230863 -7.74827083
0.00025123 0.00029084 -0.00006315
12.79674816 -7.28287010 7.47399355
0.00014171 -0.00014320 -0.00024669
1.06274443 3.44755345 -1.27846367
0.00021592 0.00026645 -0.00002726
-4.90662665 1.19323775 4.39538405
-0.00008074 0.00019222 -0.00010442
-13.02148853 -16.62700356 -15.91737600
0.00008415 0.00004822 -0.00026659
0.79442651 -9.05482518 6.88008860
-0.00006687 -0.00028662 0.00030587
6.40653418 14.18809750 -5.15838132
-0.00017014 0.00044300 0.00020910
-4.82352317 -11.21129816 -12.44716392
0.00028081 0.00035051 -0.00026321
-1.34116807 6.90587711 17.74341895
0.00016536 0.00009829 -0.00041929
9.73242901 4.16324122 -8.77572750
0.00001009 0.00005348 -0.00007707
-16.52910805 -0.34776151 8.39560094
-0.00001941 -0.00022223 0.00021031
-2.49043307 -31.98594980 6.20111535
0.00143253 0.00012853 -0.00027506
-4.89067484 -33.13435998 7.68244401
-0.00019882 0.00090955 -0.00015522
4.99220442 11.73455392 12.71726351
0.00068578 0.00098014 -0.00075589
4.57320908 11.98961337 15.80506496
0.00061795 0.00011409 0.00009272
20.41119505 2.86783187 -1.00148103
0.00116779 0.00082290 0.00004070
17.92579141 4.40886741 -0.38207390
-0.00055140 -0.00042485 0.00012507
-6.93107540 6.79585968 9.24078028
-0.00116222 -0.00030012 0.00012499
-5.98101161 9.01521927 10.97676952
-0.00043557 0.00016753 -0.00012814
-12.91298995 -7.26233299 0.77263961
-0.00075807 0.00055571 -0.00117520
-13.35924488 -4.86616983 -0.99227939
-0.00015508 -0.00039308 -0.00026076
12.64088261 -14.60112554 5.91518285
0.00021114 -0.00021398 0.00066828
14.90360638 -13.70241672 4.19531266
-0.00021712 0.00008270 0.00037825
0.46730284 6.58621058 6.85843860
-0.00010581 0.00059382 -0.00033584
2.20556474 8.37643713 5.63513688
0.00024063 0.00096214 0.00071029
-7.19860260 2.14699683 -7.44650022
0.00016164 -0.00066911 0.00039522
-6.46952259 4.18944847 -9.41332129
0.00063864 -0.00040096 -0.00031526
11.54557015 14.22466511 -13.73660134
0.00005305 0.00017218 0.00012602
11.10972274 14.21340698 -10.58095038
0.00000950 0.00115179 -0.00080393
-22.82828540 -21.18457701 -3.78720836
-0.00027173 0.00134540 -0.00023641
-23.96941193 -23.97178578 -4.44560223
-0.00051841 0.00004544 0.00013402
15.30876058 -1.89624620 -5.86101494
-0.00106008 -0.00040988 0.00071103
14.57957584 -4.84198557 -4.92035192
0.00077282 0.00059061 0.00018509
0.90029553 11.94537509 9.80178986
-0.00071497 0.00029755 0.00103622
1.24862960 11.60544838 12.72711718
0.00128048 -0.00000064 0.00027120
24.51985837 -18.91476808 11.45458857
0.00075057 -0.00006399 -0.00022166
24.50986149 -15.92216497 11.49836168
0.00043063 -0.00104834 -0.00065241
-4.00609682 -4.97559045 -2.22070646
-0.00038910 -0.00101826 0.00083959
-6.09053016 -4.85145511 -0.14988635
0.00035872 -0.00022828 -0.00046713
-6.82704943 7.97028502 -1.57795027
-0.00018049 0.00062657 0.00015500
-5.04445649 8.23376090 0.80788732
0.00048529 0.00064764 0.00018139
0.39979246 -23.08707275 -9.37809191
-0.00042591 0.00013672 0.00021439
-1.67270303 -22.14989197 -10.67714064
-0.00108688 -0.00004134 0.00034012
3.76543370 0.28239443 -4.14957655
0.00015453 -0.00001017 -0.00024641
6.25718031 1.94988102 -4.76384098
0.00037193 0.00009299 -0.00073616
-6.95876044 17.68183309 -8.60160554
-0.00052874 -0.00087033 0.00076290
-6.74075531 17.59357398 -11.64403054
-0.00021623 -0.00000285 0.00008422
-9.25695831 -1.40901244 -0.55285961
-0.00045723 -0.00072057 0.00046467
-9.54792436 -2.95420705 2.09695819
-0.00041646 -0.00103651 -0.00043967
-19.05036883 -4.30596959 12.19321662
-0.00125282 0.00045618 -0.00008515
-21.47443138 -4.54609176 10.52629052
-0.00089128 -0.00133702 -0.00028853
5.34958077 13.45677984 1.26270548
0.00059674 0.00064498 -0.00056931
4.74014257 12.30692989 3.76070663
0.00048670 -0.00149405 0.00014245
18.36039529 -19.45252622 5.81193209
0.00023531 0.00019039 -0.00012039
18.26996373 -16.41911020 5.56590851
-0.00058047 -0.00007662 -0.00104150
-10.23179667 10.05128273 -5.88713373
0.00049468 -0.00039371 0.00009399
-9.77884898 12.33323879 -4.06044817
-0.00035196 -0.00043190 -0.00026401
-0.93809445 21.30908765 -35.13427926
0.00023510 0.00011030 -0.00065517
-2.29673936 18.68862752 -34.59484939
-0.00107111 -0.00028219 0.00069330
-18.52755590 -8.34514993 -13.44966568
0.00028117 -0.00130135 -0.00080230
-15.75507475 -9.97634622 -13.00811408
-0.00016614 -0.00073061 -0.00074658
-3.12385652 -11.24857003 -5.38630547
0.00010922 -0.00040950 -0.00072349
-5.18811580 -11.86932532 -7.06483073
-0.00088238 0.00006467 -0.00072438
-15.48216841 6.79507282 24.75702600
0.00058385 0.00045544 0.00033161
-16.80348838 4.59542201 26.63411096
0.00079350 0.00015476 0.00027180
9.61576692 19.64839254 -11.49430433
-0.00021454 -0.00033837 -0.00031141
8.84574567 21.15539517 -13.93221831
0.00051456 0.00017685 -0.00024305
-5.25116676 -4.85198716 5.86049695
0.00043629 -0.00015821 -0.00071464
-6.58433934 -2.73477565 7.84830600
-0.00008986 0.00013893 0.00079195
-0.32739653 -5.08481675 -4.80629129
0.00039920 0.00109218 0.00020178
0.22104112 -4.42215377 -2.07855222
-0.00014199 -0.00001777 -0.00045973
12.57377780 3.76723916 0.03208920
-0.00079464 0.00030514 -0.00088197
10.36172637 3.83812094 -2.10721246
-0.00015679 0.00053785 -0.00051607
1.71868064 8.45270954 1.47539937
0.00062830 -0.00027832 0.00064394
0.69064548 9.77387833 -0.99067085
-0.00019433 -0.00089216 -0.00073701
1.85051942 14.86941774 16.38044817
0.00196122 -0.00126520 0.00043967
-0.89500781 15.91695800 15.42022211
-0.00038985 0.00051362 -0.00053974
4.71112602 19.56937601 -23.31980662
0.00030952 -0.00066119 -0.00009698
3.55722641 16.76697686 -22.51321964
0.00032369 -0.00072919 -0.00015297
-7.20751722 15.26272851 -2.48240128
-0.00123859 0.00017384 0.00029771
-9.98043854 15.99810056 -2.01909898
-0.00030562 -0.00096523 -0.00013246
6.56990913 5.73120876 -4.34938108
-0.00046617 0.00041482 -0.00015025
8.64311437 4.44302793 -6.10321019
0.00013838 -0.00001203 -0.00094324
6.06971729 -2.56890114 -7.52099292
-0.00050537 0.00072979 -0.00077547
5.93134140 -5.55524473 -7.15539529
0.00037226 -0.00006710 0.00041982
-15.77305974 -18.27003767 9.47940663
0.00070799 -0.00005926 0.00004689
-18.45805079 -18.32932929 10.71848194
-0.00101281 0.00061365 0.00046350
-12.34813633 -22.99928889 27.30326526
0.00003998 0.00040142 0.00094498
-14.40785483 -24.26886956 29.23281924
-0.00013716 0.00006055 -0.00011173
11.15212405 -12.90186374 -11.18756537
0.00023591 0.00105654 -0.00041786
12.96484066 -15.14568881 -11.37488890
0.00009708 0.00032375 -0.00031789
14.55172571 25.54268350 26.04262600
-0.00042691 -0.00041449 -0.00020488
14.52952824 27.75693012 27.88391487
0.00029907 0.00065183 0.00008521
11.16661465 8.90600485 -2.18701569
0.00021919 -0.00036470 0.00030680
11.80025361 8.92683733 0.77133148
-0.00073892 -0.00015647 -0.00068121
2.43257184 -22.79064928 3.99630499
0.00008981 -0.00008836 0.00081468
5.40132417 -22.90454279 2.80343318
-0.00040536 -0.00053484 -0.00021794
-6.80207142 1.13739865 -3.69047571
-0.00126384 -0.00028281 0.00028755
-9.73390923 1.72673637 -3.41447226
-0.00173265 -0.00030553 -0.00048679
-17.86852726 -12.27036828 7.33485780
0.00008964 -0.00026691 -0.00054875
-17.04366486 -14.61949779 5.67907555
-0.00011692 -0.00037985 -0.00027622
5.62658307 9.96159741 -1.96314569
-0.00031497 0.00041019 -0.00056435
8.04350322 10.92562333 -0.37977155
0.00012215 -0.00026840 -0.00034834
-12.22283862 15.01008701 4.08750069
-0.00035955 -0.00056702 0.00043188
-12.20739214 12.28590227 4.03840449
-0.00064959 0.00017819 0.00034651
1.65666627 7.41579643 18.15611141
-0.00015102 -0.00070524 -0.00039962
3.77828962 8.35874014 16.40027905
0.00046085 -0.00054511 -0.00001168
0.09802848 13.58309152 -2.80222844
0.00040876 0.00027168 0.00008560
-1.91288525 14.39137753 -0.96410737
0.00158934 -0.00073418 0.00072475
-1.53213399 -0.70231287 -18.47824597
0.00010855 0.00021057 0.00003778
0.37173983 -2.94400365 -19.61999733
0.00086486 -0.00037160 0.00069463
19.70414701 -12.15124155 4.01393420
0.00023616 -0.00095715 -0.00045437
21.51629837 -14.33613875 4.58318257
-0.00003217 -0.00092900 -0.00097730
7.99128268 -1.83158846 0.05307033
0.00047028 0.00070191 -0.00058637
6.79327489 -1.72836356 -2.77074885
0.00071495 -0.00049142 -0.00040756
15.84654306 0.06768007 11.79306979
-0.00049754 -0.00085537 -0.00016850
13.64606751 -1.77832793 10.57282234
-0.00028620 0.00094646 -0.00002543
12.56411240 16.84499849 -7.36043737
0.00102664 0.00129925 0.00003749
9.74440852 17.25332660 -8.05411212
-0.00025951 -0.00026470 0.00008708
11.75705646 -5.83272675 8.34665052
-0.00047805 0.00112472 0.00066460
14.50288059 -6.45810989 7.02098329
-0.00056561 -0.00024974 0.00100839
1.25710707 5.34724935 -1.21050598
0.00007731 -0.00044403 -0.00013836
2.32210714 2.85529374 -0.04126204
0.00106320 -0.00038355 -0.00044503
-4.96154045 1.49139558 2.45935341
-0.00025464 -0.00106568 -0.00024935
-5.53335106 -0.59206752 4.64496278
-0.00082808 0.00026418 0.00076931
-13.33248786 -17.07105147 -17.79634307
-0.00021047 0.00042727 0.00030903
-12.17865393 -18.21128159 -15.32985477
0.00020087 -0.00089841 -0.00003573
1.25032366 -8.87536719 5.08922249
0.00046789 0.00079193 -0.00036683
1.23259365 -7.35092347 7.54489725
-0.00042956 0.00155966 0.00076618
8.09185762 14.93152435 -5.56484316
0.00014078 -0.00003364 0.00056014
6.39440649 13.13787525 -3.65017989
-0.00031414 -0.00017895 -0.00060135
-5.66712786 -9.89217478 -11.55552445
-0.00035210 -0.00115663 0.00134356
-2.97995451 -11.06490044 -12.26347586
-0.00012752 0.00012726 0.00082069
-2.32586989 8.39187010 16.98185180
-0.00020073 0.00019368 -0.00058456
-1.99776738 5.25426394 17.31515832
-0.00010227 -0.00000478 0.00023404
8.31839023 3.54232151 -9.88470256
0.00052012 0.00049432 0.00029879
10.32419399 5.82875045 -9.43923608
0.00043097 0.00066507 -0.00059802
-16.88292768 1.17831535 9.48652721
-0.00069110 0.00066014 0.00041469
-17.94205588 -1.56096693 8.51324306
-0.00008511 -0.00145457 -0.00080960