First atomset in PBE400 file s0014/md091.r
-1.58342338 -3.70152172 -5.40118355
-0.00014100 0.00020364 0.00007546
-6.54159882 -15.31118698 8.74713663
0.00005371 -0.00009229 0.00002583
-15.11865825 16.97387092 1.81098145
-0.00028756 -0.00015342 -0.00034579
-14.93862644 17.56145877 19.95476054
0.00023310 -0.00015310 -0.00035259
-10.30867655 -12.86491229 1.76480477
0.00005451 0.00035478 -0.00001560
13.30190960 -7.54192854 -21.57736741
0.00014610 -0.00038623 -0.00048293
21.09198181 -11.07283790 4.80771573
0.00027239 -0.00038671 0.00023033
-25.20850823 17.29884087 13.43976638
0.00012098 -0.00022759 -0.00006565
7.85957091 -18.42035950 -5.83216674
-0.00013487 -0.00037710 0.00027260
-13.61013455 4.20814732 9.28099944
-0.00017979 0.00042806 0.00012867
6.78249582 6.44363595 12.40239218
0.00008568 -0.00005867 -0.00015055
10.71502923 -1.77451348 -14.38730974
-0.00004422 -0.00043657 0.00007333
3.93117553 -5.45740087 -6.18818291
0.00024316 0.00006262 -0.00017027
0.76398701 6.29102039 1.51301454
0.00001060 -0.00015112 0.00007699
-0.39864141 4.88046837 14.42445684
-0.00045054 0.00033446 0.00001401
9.71514757 17.10619735 -16.57083798
-0.00007104 0.00029417 -0.00014907
21.36699946 -18.74071179 9.09004567
-0.00005623 -0.00011129 0.00025490
16.81694703 1.38472548 -26.41278002
0.00001863 -0.00012001 0.00007831
-19.83485812 9.00999815 18.25930629
0.00010437 0.00021148 0.00000641
-18.83444159 8.61447458 -19.82972219
-0.00007027 0.00006044 0.00001477
-0.92155179 25.63688558 -18.79927180
0.00031941 0.00028217 0.00013361
3.39736602 -8.82524669 -9.88771469
-0.00027469 -0.00005786 -0.00040767
11.33552485 3.34684904 -2.25182633
-0.00009618 -0.00009152 -0.00024372
-7.01440165 0.14231424 -13.68870286
0.00013022 0.00011321 0.00002252
11.92154154 -14.54518863 19.02751529
0.00020067 0.00006045 0.00021750
7.99013298 4.75515477 4.79589904
-0.00024515 -0.00018039 -0.00002590
-8.37286400 3.74538866 5.07373087
0.00000087 0.00007276 0.00016912
19.03418381 -3.77677461 1.72831661
0.00066142 -0.00005603 0.00033507
18.32192646 24.33409751 2.32610607
-0.00001377 0.00033492 0.00038734
-14.48289768 -0.89982004 -0.60604758
-0.00015548 -0.00004665 0.00019539
1.00991286 -27.52630512 -0.73272935
0.00006650 0.00013690 -0.00002805
-11.58906342 -28.07048424 16.33148727
-0.00034653 0.00003134 0.00015644
-17.83619800 -10.62410173 0.89108594
-0.00014494 -0.00014079 0.00009409
0.21872269 14.15598617 24.17367980
-0.00002894 0.00010036 0.00013356
13.43652211 -10.78088525 -8.16860229
-0.00042025 0.00001630 0.00002748
-7.10952496 2.03197271 -8.99784235
0.00001780 -0.00047253 -0.00004025
-10.85642489 11.62471039 -16.57689556
0.00009140 0.00045111 -0.00001204
-11.65458918 -17.45439251 -21.50243846
-0.00005333 -0.00025866 0.00047720
-5.51186558 8.78007664 2.87511695
0.00004157 -0.00021650 0.00005823
-9.37586099 -3.09063479 21.61883906
-0.00026667 -0.00001650 -0.00013342
11.80459092 0.14213589 17.38785268
0.00003801 0.00000876 -0.00010436
23.78409970 -9.97054468 18.84379345
0.00024157 0.00027877 0.00024256
4.14046370 23.43737202 -1.20363616
0.00021550 0.00014681 0.00001414
-2.33801285 25.01111070 -5.34786229
0.00006061 -0.00002538 0.00015036
7.90130015 -35.17256465 -3.52648413
-0.00000665 0.00012030 0.00023929
4.85694457 -8.06009608 8.06930963
0.00011683 0.00005079 -0.00005266
-5.37662372 6.74938876 -7.31953503
0.00003281 -0.00006012 -0.00037203
-6.13992670 -4.83731952 -12.71094562
0.00026226 0.00027797 0.00005769
2.52076466 9.12098399 12.81035481
0.00010814 0.00026677 -0.00010837
25.48661242 -4.10104852 9.63124105
-0.00043566 0.00001090 -0.00002507
-21.71398549 27.84316259 -3.39813459
-0.00005507 -0.00005536 0.00020971
13.64217742 -8.23656451 10.86930904
0.00007595 -0.00025378 0.00005493
-10.98949102 7.51144542 -11.13539778
0.00012110 0.00002379 -0.00005239
2.07958619 21.48522262 -19.15623135
0.00009173 -0.00037334 -0.00005471
2.22287164 11.20560630 7.46365023
0.00012460 -0.00011429 0.00000365
8.55252227 -30.06649483 12.91827637
0.00021871 -0.00015020 -0.00027243
-16.42549143 23.12114108 4.59275476
0.00019571 -0.00008292 0.00012158
3.31345783 1.29481674 -8.30780425
-0.00019623 0.00031011 -0.00006962
-17.70127524 -0.64262088 -12.88646322
-0.00004597 0.00034604 0.00002189
18.27897047 12.91329144 16.75116379
0.00020542 0.00001453 0.00027650
-14.52813016 11.72318293 10.22261201
-0.00004174 -0.00001062 0.00010080
16.74519282 -5.62524530 -6.34521705
0.00004684 -0.00027365 0.00015987
-6.05187432 8.06944245 -2.19340811
0.00019420 -0.00020196 0.00020339
-5.49133294 -7.23142368 -17.49143657
-0.00018910 0.00024750 -0.00024295
-1.48094031 -3.68717904 -3.64567421
-0.00038031 0.00069650 0.00089663
-1.75014804 -1.77564776 -5.43566871
0.00070443 0.00001618 0.00004625
-6.99431948 -13.58970486 8.49961737
0.00029993 -0.00035249 -0.00009858
-8.13041304 -16.04522495 9.20418275
-0.00021493 -0.00063584 0.00047232
-14.71392840 17.28728605 -0.01078545
-0.00114023 0.00026326 0.00027082
-16.05420664 15.32930185 1.54669580
-0.00028296 0.00024677 -0.00061047
-13.80128268 17.98411490 18.49819920
-0.00040419 -0.00051597 0.00029379
-16.62979815 17.94118017 19.28293435
-0.00011040 -0.00051150 0.00032406
-8.33851953 -12.99114880 1.67794401
-0.00106308 0.00012642 -0.00065326
-10.86889022 -11.23081554 1.12789004
-0.00008541 -0.00064690 -0.00019386
14.17755288 -7.99171914 -20.00252148
-0.00021390 0.00037609 0.00023265
11.34189930 -7.60722257 -21.20036249
-0.00058953 -0.00128907 -0.00150536
22.61963701 -11.35051988 6.01300543
0.00029834 0.00050641 0.00058354
21.80741851 -10.33537425 3.26050937
-0.00019521 0.00037725 0.00082969
-25.07300584 18.28583568 15.12519593
0.00072995 -0.00023428 -0.00047395
-24.42987042 18.52842147 12.27426827
0.00074568 -0.00035453 -0.00123353
8.55284480 -19.08035555 -4.29265496
-0.00112990 -0.00001333 -0.00069092
6.04108508 -18.85237301 -5.64258529
-0.00067480 0.00090793 0.00073172
-12.30929239 5.31650053 9.77205058
-0.00035749 -0.00009998 -0.00008563
-13.85515624 4.43141532 7.34544620
-0.00030957 -0.00040549 -0.00062674
7.77885687 5.51986139 11.02496575
0.00032090 0.00062547 -0.00002744
7.64026966 6.32391692 14.06390379
-0.00102428 -0.00085770 -0.00031478
9.76276245 -0.35303335 -13.85956054
0.00073969 -0.00058698 -0.00039983
12.40761312 -1.24946491 -14.55691310
0.00015875 -0.00025174 0.00111759
4.10362910 -6.76641118 -7.66037409
0.00091549 -0.00023696 -0.00009025
2.13609220 -5.18992287 -5.76321208
0.00047249 -0.00151869 0.00097064
-0.65069511 7.38935783 1.18464960
-0.00081475 -0.00106414 -0.00013453
1.55313210 5.82320605 -0.18846690
0.00009530 0.00087837 -0.00152169
0.39364958 6.50273809 14.27367311
0.00098110 -0.00046822 -0.00020233
-1.17668762 4.53052138 12.67423090
-0.00088684 0.00070671 -0.00073791
10.23672949 18.57313506 -15.49718698
0.00083857 0.00048171 -0.00043293
9.65479315 17.75479202 -18.34449851
0.00033874 -0.00125672 0.00009209
20.19462806 -17.36504211 8.70589001
-0.00005718 0.00109693 -0.00032960
21.54790804 -19.32351376 7.29059287
0.00018717 -0.00086082 0.00035033
16.00776405 -0.24910115 -26.15452164
0.00051038 0.00038411 -0.00010386
17.25782581 1.69094008 -24.67773926
0.00122484 -0.00028173 -0.00035439
-18.29679189 9.86998156 18.85595128
-0.00109705 0.00016102 -0.00008217
-19.65982517 9.02669922 16.43441094
-0.00113308 0.00026781 -0.00122215
-20.33179448 7.76216695 -20.72216128
0.00049856 -0.00011297 0.00007198
-17.80984826 7.13214930 -19.60525614
-0.00190987 0.00143263 -0.00015597
-2.59783707 25.64755712 -19.55477741
0.00001660 0.00014642 0.00008806
0.11489384 27.01861420 -19.53236361
0.00007256 -0.00042644 -0.00043530
1.72215544 -8.16942628 -10.53479036
0.00060407 0.00099673 -0.00037085
3.12358621 -10.72498745 -9.75120962
0.00025448 0.00037540 -0.00081591
10.62809979 1.67355116 -1.69465289
0.00003456 -0.00014497 -0.00051186
12.44235126 2.78697555 -3.71890419
0.00103389 -0.00063700 -0.00064725
-7.45558172 1.41030933 -12.25819128
0.00005316 0.00055041 -0.00009250
-5.75756052 1.00617185 -14.73313910
-0.00133764 -0.00076259 -0.00004584
11.15052667 -16.13860170 18.48899858
0.00094832 0.00155541 0.00081247
13.13636739 -14.62201145 20.32611176
-0.00051500 -0.00003930 -0.00016047
7.43822288 2.99478704 4.29496823
0.00027752 0.00020930 0.00064292
9.15035698 5.09081942 3.37366328
0.00118049 -0.00018456 -0.00014698
-9.64494614 2.52555399 5.67976529
0.00081110 0.00126191 -0.00026287
-9.47800816 4.69742510 3.82346297
-0.00010114 0.00001196 0.00083427
20.63571118 -4.40291925 1.00819105
-0.00047672 0.00094004 0.00016826
18.64224966 -4.95595587 3.07508986
-0.00066558 -0.00020017 -0.00014803
18.42517296 22.38464679 2.34813910
-0.00015313 -0.00027649 -0.00114678
16.73096491 24.96657838 3.20055442
0.00007931 -0.00025294 -0.00061377
-15.23744180 -0.68327391 1.11357082
-0.00040714 0.00006712 -0.00021815
-13.68935936 -2.57643113 -0.51948015
0.00065433 -0.00063658 0.00055426
1.83941336 -25.98679936 -1.20129411
-0.00055845 -0.00075216 0.00034154
2.20359700 -28.86154051 -0.65503111
-0.00110901 -0.00073788 0.00028087
-9.88615786 -28.81080752 16.26117584
-0.00054552 -0.00058016 -0.00018081
-12.70121912 -29.03492935 15.02660603
-0.00079437 -0.00039982 -0.00055921
-17.07833869 -10.95930874 -0.76158462
0.00034417 0.00040002 -0.00014845
-18.12857658 -12.01065380 2.09602315
0.00051724 0.00131842 0.00077473
1.83595541 13.37679909 24.41147063
0.00066203 -0.00003615 -0.00046474
-0.09343239 14.11139181 22.22076818
-0.00035092 -0.00053067 -0.00019651
13.28617654 -9.57743527 -9.65844418
0.00000829 0.00097268 -0.00020520
11.77189310 -10.90479750 -7.42273552
0.00065341 -0.00044628 0.00041894
-8.62141417 1.70846164 -7.83500645
0.00060698 0.00001626 -0.00019747
-6.85189518 3.82427554 -8.78238873
0.00032207 0.00040351 0.00009788
-10.91627755 10.74639420 -18.16735848
-0.00070535 -0.00038819 0.00026675
-12.39369936 11.50384201 -15.59933231
-0.00060507 -0.00003566 0.00022675
-11.56945118 -15.57029578 -21.90876479
-0.00056319 0.00081751 -0.00073463
-11.57195291 -18.44397182 -23.03394547
0.00013096 -0.00054228 -0.00025758
-6.43546138 8.29916287 4.36229846
0.00011584 -0.00008950 0.00037740
-4.16287570 10.19384428 3.35081522
0.00024187 0.00021165 0.00048176
-9.48337211 -4.29042821 20.26303850
0.00052989 0.00004014 0.00048259
-8.16334664 -4.15155875 22.72054822
-0.00027342 -0.00024340 -0.00012962
10.46974234 0.70204917 16.27326606
-0.00032968 0.00067980 -0.00006947
11.86584936 -1.74624791 16.90051064
-0.00084691 -0.00012842 -0.00030149
21.93531383 -9.92302034 18.21038141
-0.00003220 -0.00051100 -0.00113825
24.36064043 -11.62344204 18.39933493
0.00007456 -0.00103418 0.00024115
3.98264179 24.96491387 -2.33736975
0.00117524 -0.00013859 0.00032674
5.83184825 22.84278228 -1.56337209
0.00054441 0.00040596 -0.00060868
-2.42242047 25.87268248 -6.94437374
-0.00038125 0.00111204 -0.00013545
-4.21604530 25.04492384 -4.73694194
-0.00064889 0.00085910 -0.00021080
9.61020508 -35.78330877 -3.65030328
-0.00002812 -0.00036905 -0.00075397
7.88488580 -33.57411128 -4.37118801
-0.00025996 0.00063389 -0.00015671
6.26777970 -7.01806606 7.34060523
-0.00029871 0.00072461 -0.00037730
3.81461090 -6.71051265 8.93418882
-0.00054206 -0.00041373 0.00033603
-3.55260407 6.30516496 -7.70379237
0.00061400 -0.00039721 -0.00082004
-5.32002541 8.64756780 -7.12035116
0.00015861 -0.00057704 0.00029522
-6.76519607 -3.02384157 -12.66617524
-0.00037438 0.00027648 -0.00010617
-4.85668721 -4.97174544 -11.31000219
-0.00021869 -0.00020212 0.00103895
2.19898632 9.88904928 11.00032219
-0.00079581 -0.00009260 0.00013253
3.93159499 7.83951918 12.34378215
-0.00045028 -0.00061872 -0.00025123
24.76462074 -3.56765179 7.93094992
0.00034306 -0.00023869 0.00018027
26.72460802 -2.74627699 9.84276590
-0.00065489 -0.00039096 0.00036538
-21.52528072 29.34381325 -4.65484884
-0.00018674 -0.00019233 -0.00045266
-23.21183207 26.77704657 -4.10077983
-0.00046639 0.00015098 -0.00058095
13.77197162 -9.77595980 9.67828816
0.00075965 -0.00078770 -0.00040876
15.09521688 -6.98904996 10.36404364
0.00036724 -0.00002003 -0.00009245
-10.08178521 8.98513435 -10.79714618
0.00016019 -0.00045573 -0.00092145
-10.11250543 6.26752779 -9.84465594
0.00017452 -0.00008275 -0.00009307
1.62972936 20.71993206 -20.79600598
0.00032581 0.00033552 0.00073684
0.83180838 22.91805683 -19.09406266
0.00087793 0.00020465 0.00109610
3.23245165 10.27983587 6.36352282
-0.00046787 0.00017617 0.00050721
2.81737463 12.89421253 7.31944657
0.00009362 0.00045680 -0.00064378
7.11115832 -31.15946407 12.59711754
-0.00097510 0.00066378 0.00067328
9.77388792 -30.83080750 11.56370562
0.00002521 -0.00025539 -0.00074492
-18.09953214 22.18889144 4.43659754
-0.00103925 0.00021832 0.00052553
-15.79659673 22.90802441 6.26814663
0.00011677 0.00084258 -0.00026073
1.97894535 0.10979286 -7.99991832
0.00018734 0.00042173 0.00019497
2.08675235 2.75810673 -8.51164940
-0.00041250 0.00028467 0.00057165
-18.55033114 0.37846974 -11.49675168
0.00012496 -0.00022286 -0.00111217
-17.42146231 -2.06542574 -11.75264738
0.00016178 -0.00067677 0.00044678
16.46449011 12.65160662 16.60444348
0.00058833 -0.00062155 -0.00040550
19.08242820 13.70898845 15.18223014
-0.00032104 -0.00008577 -0.00013000
-15.85367376 12.25377145 9.12732402
0.00048628 -0.00031874 -0.00069144
-15.07828665 10.11043712 10.92397680
-0.00014883 0.00131604 -0.00041618
18.19375019 -4.59490442 -5.85075919
-0.00079700 0.00002668 -0.00055833
17.17346430 -7.31573726 -5.70452192
0.00043400 -0.00052179 0.00075972
-5.68941406 6.63151173 -3.34059455
0.00054966 0.00014827 0.00064134
-5.90155101 7.38581024 -0.42851377
-0.00023582 0.00020295 -0.00161811
-4.30044434 -8.67324895 -17.31671309
-0.00082726 0.00042086 -0.00123378
-5.86866277 -6.28923855 -15.89372639
0.00029309 0.00096443 0.00085000