First atomset in PBE400 file s0020/md046.r
-3.66594013 5.63834048 4.59768376
-0.00000265 -0.00015840 -0.00035040
-12.22399809 10.13977818 -10.60330791
0.00056881 -0.00000864 -0.00051086
6.55638197 15.09923064 -13.12730684
0.00015207 0.00002911 -0.00015255
-5.76316923 19.63657145 17.56961746
-0.00005948 0.00021718 -0.00038347
20.12970872 -9.76960821 2.17728902
-0.00009993 0.00003333 0.00003138
2.90671846 -2.40509481 6.55028388
-0.00004296 -0.00007411 0.00020552
18.39167882 11.14033066 15.34875898
-0.00004406 -0.00007444 -0.00018317
-7.44374204 -8.13019793 16.20033168
-0.00051935 0.00002564 -0.00006233
-1.09872436 9.02851467 1.23419185
0.00031388 0.00008647 -0.00037220
11.50210526 -2.51116572 -16.69902103
0.00001924 -0.00033317 0.00045659
-0.08488751 -7.53318073 -4.94021753
-0.00002097 0.00010601 0.00036736
-17.78358267 -0.62997213 1.70080542
0.00023627 0.00012747 -0.00020978
-15.85583152 0.35877058 -28.28719456
0.00013741 -0.00026404 0.00019270
0.16207906 -5.50665490 -0.06729530
-0.00027369 -0.00000738 0.00016844
0.15673708 -10.27881376 7.78818582
-0.00005694 0.00037398 0.00011059
-13.00756468 4.73326247 1.49132363
-0.00032842 0.00018666 -0.00001541
21.55142732 -19.21272556 12.28132475
-0.00000410 -0.00032247 0.00005526
6.96292825 -5.26076200 -8.94466961
-0.00020636 -0.00030885 0.00007885
7.42460953 -13.85242043 4.99877957
0.00002597 0.00007522 -0.00000207
-19.06697136 -4.08108662 -27.85466358
0.00021002 0.00028628 -0.00018317
13.87515435 8.46907859 -5.42482992
-0.00000885 0.00019986 0.00009343
15.90719344 -2.49270287 -23.07495064
-0.00008935 0.00002488 0.00010609
4.70731641 -8.57538343 0.75936425
-0.00009298 -0.00010155 -0.00012487
1.91632324 11.23931915 13.00753219
-0.00024641 -0.00025323 0.00014981
7.62078641 -6.99003139 5.29330697
0.00007600 0.00017678 -0.00041534
-3.48256497 -14.08568990 -12.43759359
-0.00005787 0.00036496 0.00014307
-2.36169561 -0.88884455 4.97751965
0.00014139 0.00021464 0.00010374
-15.94689280 6.21702550 -2.93654576
-0.00002519 -0.00013801 -0.00020549
10.63177675 -1.72745726 12.30605987
-0.00002693 -0.00005814 0.00041976
-20.75407509 -12.04357572 3.91216375
0.00015131 -0.00024265 -0.00016928
-2.24381412 -3.68377867 37.02235301
-0.00004712 0.00017588 -0.00016768
8.79612660 4.74974448 6.07481577
0.00024989 -0.00012023 -0.00026505
2.94346291 3.63418448 1.47798781
0.00023985 -0.00009466 0.00017163
1.44468223 -0.68989830 -7.35570833
0.00003163 -0.00045038 -0.00011927
11.90946492 -11.70344018 4.62960936
0.00043093 0.00026890 -0.00000572
-2.94932187 -1.44039230 21.80739486
0.00009836 -0.00023622 -0.00000888
-4.81746282 0.12855293 -12.42192859
0.00021227 0.00025511 -0.00002658
6.98556308 -13.23181852 -13.20253648
-0.00008046 -0.00023983 0.00025373
-16.91061164 -9.08149890 -3.83374212
0.00017165 0.00007686 -0.00011930
9.28719569 2.91238536 -9.23542418
-0.00013578 0.00016351 0.00004913
-1.11648330 9.92686375 -4.17857828
-0.00026014 0.00008225 0.00017436
4.87373578 9.93616213 -5.71562209
0.00010442 -0.00015715 0.00004933
11.10130344 -5.49477326 -2.43482376
-0.00014597 0.00009977 -0.00020110
2.08767858 -6.15570178 9.87009983
-0.00006360 -0.00005566 0.00013193
-8.17717363 3.64714458 1.66440125
0.00016762 -0.00022685 0.00032713
-23.48514417 2.08685449 -3.21652315
0.00017015 -0.00001882 0.00006694
-11.48554229 9.61301055 -0.43809119
-0.00001585 0.00019363 -0.00004595
-7.75242395 -17.62704816 13.27060848
-0.00002214 0.00023436 0.00027529
16.07188287 23.62198752 -16.50967488
-0.00016832 -0.00013969 0.00004356
-10.87976108 -8.95127374 11.69267382
-0.00012629 0.00039332 -0.00010267
0.61274675 3.55836689 6.16661600
0.00002869 0.00038983 -0.00013676
-7.80799410 3.87201259 18.63764762
-0.00006850 -0.00003146 -0.00026785
11.27665601 -10.95852731 17.56987905
-0.00014194 -0.00016600 0.00013251
-4.33653969 -6.57255335 -17.48774395
0.00010360 -0.00024562 -0.00034015
-8.37850578 0.07475822 -8.27658225
-0.00011319 0.00022629 0.00014503
6.37926394 0.68745925 -15.50692885
-0.00020754 0.00027821 0.00014013
11.25486880 -0.50205597 2.04043749
-0.00048586 0.00023330 -0.00032101
5.11469815 6.75645488 -9.98860244
-0.00006495 -0.00004534 0.00005544
13.18957227 4.68883462 -14.75288650
-0.00026108 0.00014394 0.00018973
-7.14928099 9.09542636 6.37600335
0.00021529 0.00014942 -0.00022426
-7.38192894 12.85448878 -0.86973967
0.00009276 -0.00008497 0.00009405
2.35649790 2.26384631 -11.28160404
-0.00000597 -0.00015784 -0.00000032
13.60657077 -7.19117873 6.65567859
0.00024598 0.00011579 0.00004149
-2.92781856 4.95796208 -5.92208634
0.00015088 -0.00004368 -0.00006428
-2.05801736 4.69972775 5.05066574
-0.00091872 0.00015525 -0.00050924
-4.86304254 4.67186350 3.65840855
0.00052367 0.00010541 -0.00007958
-10.86612593 8.83161045 -10.90193416
-0.00042241 -0.00050554 0.00032636
-11.63584035 11.78532721 -11.42885092
-0.00057033 -0.00125703 0.00031424
7.64795360 15.24464094 -14.82185207
0.00103678 0.00070444 0.00029922
6.57320528 13.28513695 -12.73258571
0.00019917 -0.00020371 -0.00032199
-6.96475291 20.92739550 16.57468316
0.00010007 -0.00066612 0.00050083
-4.66279388 20.35600337 18.93118595
-0.00017170 -0.00065492 -0.00000960
18.35525118 -9.91468756 1.31466808
0.00036177 0.00042151 0.00059011
21.02538922 -11.42448504 1.93518694
-0.00027374 -0.00019768 -0.00031651
2.72629759 -3.70268273 7.90277574
0.00007910 -0.00059055 0.00040067
1.30172153 -2.61154534 5.76797874
-0.00036816 -0.00035113 -0.00034903
17.31142466 12.83674140 15.71846615
-0.00080483 -0.00029182 0.00084134
19.72288610 11.05575567 16.54791523
0.00001046 -0.00002678 -0.00072648
-8.84634552 -9.04534857 17.29092287
-0.00061711 0.00027785 0.00110985
-6.67762667 -6.65612194 17.21701415
-0.00119047 -0.00002145 0.00016645
-1.86647973 7.74730907 2.45257442
-0.00000411 0.00088371 0.00040595
0.57134231 9.34386857 1.90401192
-0.00015911 0.00036354 0.00106097
13.18743453 -1.57257151 -16.60952120
0.00001381 0.00105023 0.00061046
10.79169111 -1.72277355 -18.28354184
-0.00088111 0.00038581 -0.00018193
-0.07530578 -7.12506249 -6.77538786
-0.00022079 0.00059777 -0.00017915
-0.65362960 -9.28970921 -4.89267302
-0.00044290 -0.00069058 0.00094424
-15.97958476 -0.56552330 2.22628512
-0.00059443 0.00016408 0.00077980
-18.64834950 -1.90206528 2.73095047
0.00148736 0.00027231 -0.00122312
-17.09890233 -0.85065972 -28.98888688
-0.00064452 0.00070499 -0.00036034
-15.50380916 1.46300306 -29.72138846
-0.00017758 -0.00015581 0.00023548
0.06539293 -6.22217843 -1.70080587
0.00066826 -0.00034051 0.00073097
-0.83681490 -6.66079813 1.07504627
-0.00003587 0.00040231 0.00045768
-1.49615001 -10.24113815 7.02116195
-0.00038151 0.00031039 0.00114597
0.64394553 -8.68125410 8.56458249
-0.00039927 -0.00004200 -0.00069601
-13.60747205 5.05983498 3.21360973
-0.00016503 -0.00002484 -0.00051173
-14.17066556 5.21041769 0.09145939
0.00074169 -0.00039717 -0.00009851
21.11536938 -17.51752647 11.51526812
-0.00043785 -0.00013343 0.00064752
21.22420266 -19.12100809 14.19024615
-0.00010422 0.00050889 0.00124550
7.47796579 -6.43755120 -10.23013208
0.00074564 -0.00051966 0.00013027
7.44125015 -5.73855593 -7.20162613
-0.00057559 0.00065297 0.00067630
7.40441267 -15.73343228 4.87574774
0.00159254 0.00044189 -0.00030027
9.19118873 -13.16277927 4.74452062
-0.00001007 0.00025833 0.00009225
-19.29046268 -5.90057949 -27.97078111
0.00100853 -0.00014609 0.00072286
-18.76461346 -3.78314823 -26.00057000
-0.00050434 -0.00035956 -0.00128972
15.22329939 9.48145543 -6.09197715
0.00003644 -0.00036822 -0.00095923
12.48816221 9.77093311 -5.43994997
0.00005215 -0.00002232 -0.00061931
15.43198312 -4.14509440 -23.71900447
-0.00109821 0.00078255 0.00026425
17.67981730 -2.01187275 -23.64188682
0.00001067 -0.00006313 0.00036239
4.01862469 -9.94897558 1.92156563
-0.00018559 -0.00041054 -0.00069879
3.22289700 -7.35998047 0.72502121
-0.00031788 -0.00051409 -0.00031412
3.18661768 10.05003402 13.30821954
-0.00026774 -0.00015363 -0.00025805
1.25828137 11.77486870 14.62363528
0.00029189 -0.00007436 0.00006952
7.00880162 -7.40083888 3.56289432
-0.00031355 -0.00023187 -0.00014912
9.12078520 -5.85008078 5.06473584
-0.00101703 -0.00074401 -0.00099269
-3.96282947 -13.06052753 -10.87154614
-0.00076497 -0.00069843 0.00027590
-1.81615108 -13.62570170 -12.53239045
0.00033004 0.00008974 -0.00046915
-2.65037724 -0.10076197 3.30389450
0.00038898 -0.00039888 -0.00079867
-4.13659236 -1.10421084 5.64769935
-0.00050333 -0.00110971 0.00059020
-16.61175191 7.62890628 -3.94686668
0.00045424 0.00036164 0.00050601
-16.54047231 4.75371311 -3.82303637
0.00073472 -0.00041028 0.00074243
10.88532493 -2.38863005 10.63393663
-0.00055155 0.00003836 -0.00054361
9.57167223 -3.00264085 13.04508404
-0.00089044 0.00055239 0.00095097
-21.55435260 -11.25253621 5.38362029
0.00053695 -0.00021800 -0.00027905
-19.07966655 -12.32556848 4.38038513
0.00159280 0.00029225 0.00044175
-0.87915630 -2.59297405 37.63153784
-0.00042398 -0.00066275 0.00013782
-3.52385641 -3.90088907 38.53693619
0.00028547 0.00027493 -0.00072341
10.45363589 4.61566013 7.07453049
0.00023470 -0.00042110 0.00044664
7.61498569 3.51879579 6.83854933
0.00015752 0.00009778 -0.00023726
4.09848238 2.29543570 1.66958455
-0.00059731 -0.00104468 -0.00042218
4.07615456 4.73738112 0.57414894
0.00020010 -0.00096811 0.00047481
2.22112864 0.11475814 -8.80262374
0.00089559 0.00060474 -0.00022674
2.86042508 -1.64540374 -6.46088471
0.00004334 -0.00028661 0.00088562
13.33143016 -12.68140424 5.40379226
0.00107852 -0.00042404 -0.00041176
12.22962859 -10.00460322 5.41226362
0.00033353 -0.00152578 -0.00085621
-1.82673772 -2.71912531 22.33079199
-0.00086215 -0.00048093 0.00010694
-1.83070445 -0.30549579 20.80418195
0.00062484 -0.00086370 0.00070303
-3.92830188 -1.42497657 -11.88407361
-0.00054863 -0.00045173 0.00088161
-3.75690702 1.57550866 -11.88762391
0.00013135 0.00090817 0.00002851
8.43723519 -13.82834976 -12.23908385
0.00007790 0.00024997 -0.00057393
7.37097708 -13.54497870 -15.10538719
-0.00061310 -0.00024147 0.00042118
-17.30501351 -8.77343180 -2.06583904
-0.00055367 -0.00003406 0.00027822
-17.56628839 -10.92169436 -4.36449869
0.00072030 -0.00002480 -0.00009956
8.13385786 4.36237487 -9.71759378
-0.00049449 0.00070837 0.00187190
9.07604503 1.51399090 -10.38929464
0.00050944 -0.00042868 -0.00060509
-1.48937452 9.69237726 -2.46658774
0.00101328 0.00075394 -0.00063781
-1.64977223 8.59968756 -5.31604438
-0.00068881 -0.00031287 0.00010382
5.44590941 9.26823397 -7.37519545
0.00048853 -0.00010692 -0.00025779
3.00277496 9.72961951 -5.65994276
0.00083266 0.00021893 -0.00040169
9.60470549 -6.68878043 -2.84676149
0.00029792 0.00019453 0.00094443
10.33468495 -3.80383199 -2.73732301
-0.00027934 0.00027917 -0.00069141
3.82368062 -7.02636429 9.97229147
0.00102875 -0.00093701 -0.00094636
1.94797009 -5.75347156 11.68670500
0.00015712 -0.00014198 0.00037120
-8.26497524 3.11979264 -0.11436701
-0.00047452 -0.00077533 0.00017685
-9.83046996 4.52013812 1.99288200
-0.00064374 -0.00058384 -0.00131037
-22.42372639 1.44105427 -4.70697673
0.00026003 -0.00080979 0.00036024
-22.06678612 2.73279889 -2.13357113
0.00102129 -0.00096589 0.00055777
-12.33227627 10.68646788 0.83142207
-0.00081999 -0.00030622 -0.00025836
-11.61820594 8.04940584 0.25458443
0.00084003 -0.00002775 -0.00043051
-6.34942721 -16.58852282 12.63205635
-0.00091062 0.00019337 0.00030484
-8.04091848 -17.24884132 15.15090600
-0.00040375 0.00082141 -0.00056734
15.59107595 25.43949047 -16.63818339
-0.00039839 -0.00037208 0.00057441
16.78639701 23.60317621 -14.79770308
0.00096578 -0.00050531 0.00064080
-9.91983924 -7.86679040 12.92798523
-0.00156531 -0.00069133 -0.00045444
-10.29933713 -8.12259970 10.06377168
-0.00070268 0.00017644 -0.00010387
1.85061515 3.88959372 4.84533001
0.00018988 0.00060734 0.00015477
-0.17608028 1.85588828 6.00177060
0.00002550 -0.00062944 -0.00097919
-8.37487379 2.62274229 17.34611608
-0.00083010 0.00029519 -0.00034530
-8.74062623 5.48595789 18.90618528
0.00027429 0.00009300 -0.00015341
9.81561387 -10.59337063 18.66789446
-0.00081881 -0.00044628 -0.00028998
10.77664516 -11.87159171 16.14984638
0.00057770 0.00016127 0.00056401
-4.48024035 -8.11371902 -18.57667025
0.00025153 -0.00026828 0.00011906
-3.85192757 -5.34495918 -18.78265968
0.00021434 0.00055538 0.00063002
-7.02962486 0.33733877 -9.60630773
0.00129435 -0.00039713 -0.00022011
-9.96186254 -0.21879361 -9.28284915
0.00077611 0.00060780 0.00035285
5.29088068 -0.15491599 -16.62372344
0.00048967 -0.00008712 0.00006247
7.78168740 -0.39066597 -15.05072484
0.00002605 0.00048262 -0.00027800
11.20839801 1.40582680 1.77997054
0.00016210 0.00022422 0.00017499
12.80216017 -1.08935202 1.03482278
0.00009689 0.00076996 -0.00006198
5.62978919 7.57228376 -11.61817015
-0.00030108 0.00020824 -0.00041807
4.39004753 5.11925855 -10.39463485
0.00052443 -0.00011012 -0.00034755
14.36462591 5.76033892 -15.69974018
0.00069350 -0.00047583 0.00006276
13.87416886 5.01893580 -12.93650068
0.00077210 -0.00052892 -0.00039328
-5.84561239 7.78083367 6.05017539
-0.00038677 0.00046033 0.00097333
-6.67328197 10.01030947 7.90361871
-0.00088428 -0.00011276 -0.00091627
-8.70011526 11.42145277 -0.62461737
0.00007778 -0.00080781 -0.00044450
-8.17246571 13.27366464 -2.61401183
-0.00040164 0.00136802 0.00074884
3.02524567 2.07029633 -13.01795961
-0.00044863 0.00078621 0.00010282
0.83294797 3.43773403 -11.63264093
0.00053394 0.00091024 0.00051520
15.39605681 -6.86655679 6.16917654
-0.00102903 -0.00018922 -0.00080907
12.87756441 -5.49684990 6.41810997
0.00067993 -0.00076278 0.00116713
-1.67996578 4.53466794 -4.61550699
-0.00014711 -0.00022999 -0.00013873
-4.46318416 4.61392840 -4.99522938
-0.00063612 -0.00048642 0.00053382