First atomset in PBE400 file s0029/md101.r
-1.79121561 -6.04036820 -3.79367765
-0.00044062 -0.00000716 -0.00048876
-7.11661644 11.78289256 -4.95507709
-0.00022850 -0.00007366 0.00002864
-7.31845690 -3.35513004 -9.46488652
0.00016018 0.00013280 0.00023003
3.09037169 -8.82881564 21.69396006
0.00009897 -0.00030344 -0.00003897
-13.46261770 -12.68348136 -8.18044124
0.00011128 0.00056836 0.00003196
-6.27913324 2.06943070 -14.49967749
0.00011492 0.00022056 -0.00021660
-17.17654737 -18.23652947 19.80433800
0.00007098 0.00043881 0.00007121
-6.77032294 -16.40536930 -11.28347958
-0.00013210 -0.00000090 0.00005123
4.02552472 -6.59176940 3.13182810
-0.00025293 -0.00021521 0.00003237
9.47490717 -9.92621663 1.33617309
0.00016134 -0.00044902 -0.00009434
7.02426489 -3.59058076 -24.05907982
0.00023853 0.00039353 -0.00010248
22.94972936 5.73087587 12.58119781
-0.00026167 0.00003869 -0.00022333
14.65495639 9.34609671 -16.56049827
0.00017212 -0.00001113 -0.00021396
8.44864870 0.37131975 14.80661004
-0.00009585 -0.00042340 0.00004527
9.66264449 20.30615295 -28.79176028
0.00042902 0.00010991 -0.00009818
1.40739396 0.58753017 -6.48619029
-0.00023621 0.00001859 -0.00002927
4.48130290 36.03515209 9.85614978
0.00006727 0.00000328 -0.00005181
-4.46003566 1.75390160 4.22195149
-0.00000050 -0.00018841 -0.00035300
-13.90620934 16.22322222 10.56221061
0.00005535 0.00005714 -0.00006680
-2.23515620 10.87536918 -3.60879597
-0.00009291 0.00002876 -0.00011606
29.76095715 8.92136506 23.65729077
-0.00006961 -0.00021055 0.00061134
19.81979518 13.18894061 -11.54191280
0.00007432 -0.00057798 -0.00001597
-21.78506973 -18.39075733 -1.41305422
0.00006002 0.00022529 -0.00016948
-0.01043503 -8.92244093 -17.35170668
-0.00001098 0.00020144 0.00038352
-8.40425898 -5.68959980 -1.87985277
0.00010065 -0.00026688 -0.00014641
11.42916044 -17.79948284 8.21093780
-0.00010406 -0.00017869 -0.00004152
31.03928931 31.54231322 33.97553254
-0.00034309 0.00007813 0.00014485
-9.11744231 13.66690006 -13.56731206
0.00029379 0.00004526 0.00000215
6.49458234 -2.22437223 10.64443106
-0.00019059 0.00006311 0.00014555
-0.04132369 9.91823242 -14.03062221
0.00007462 0.00019616 0.00024668
-9.79287903 2.88261764 -6.17253896
-0.00060610 0.00011097 0.00013360
-0.25596267 -9.79083541 -7.10060005
0.00010956 0.00015383 0.00023094
-14.66262584 -7.65622956 -7.99139353
-0.00009680 0.00003365 -0.00036277
-1.27826766 -17.15740811 -5.54563139
-0.00000079 0.00020705 0.00000682
-28.19356693 -8.13326199 4.45793535
0.00004040 -0.00008075 0.00026027
12.39882831 -9.51769495 -26.26860181
-0.00017880 -0.00025788 -0.00013425
24.76949106 -1.84784349 4.36326911
0.00000944 -0.00006188 -0.00009108
-9.83540035 23.87470927 12.92545794
-0.00015472 0.00005631 -0.00018222
9.52897231 5.85992534 3.01979783
0.00038602 0.00000792 -0.00012570
27.11365393 15.90499043 14.22776938
-0.00029940 0.00015502 -0.00007800
-12.26550779 -16.53785687 -4.34571935
-0.00024585 0.00046966 0.00005234
1.31729998 -25.85409197 13.07099253
-0.00027181 -0.00041741 0.00008513
-18.53851856 4.80225511 -9.16890635
0.00040983 -0.00028812 0.00056461
-1.08097399 1.31210417 9.93030055
0.00014516 0.00006950 -0.00009112
9.91352229 0.23207927 -21.98356032
-0.00006812 0.00003978 -0.00003826
-10.19295614 -1.21194887 -2.73174148
0.00020154 -0.00009949 -0.00017530
20.14915061 8.41972084 5.79559208
-0.00000930 -0.00003154 0.00043896
-3.88291436 -4.77168896 10.79400963
0.00017259 -0.00010484 -0.00013754
0.05953723 0.52284522 0.18171137
0.00018105 -0.00001037 -0.00014731
-8.36035124 -11.11150555 2.48923839
-0.00038547 -0.00026180 -0.00000893
6.44061347 0.68120519 -17.55018739
0.00025233 0.00019299 0.00005505
-19.81088093 5.67695696 7.28185568
-0.00021792 0.00057257 -0.00034428
13.62509519 22.58698265 5.10712655
0.00009806 0.00051742 -0.00058335
-28.18870275 22.76922270 -5.64872708
0.00006252 -0.00017416 -0.00016418
-4.62704628 -3.11110606 26.45211354
-0.00001863 -0.00011249 0.00027941
-2.67878192 -15.29109800 0.72819333
0.00014345 0.00017667 0.00016168
-9.58661051 7.02891436 -23.64215351
-0.00004156 0.00020562 0.00006147
7.54524029 -8.96189770 6.25405896
0.00025765 -0.00015226 0.00015708
16.01178261 -5.01764718 -15.71663248
0.00010227 -0.00008737 -0.00026366
2.22053119 -3.00934709 -2.66020774
-0.00021984 -0.00017789 -0.00006101
-9.28164688 -7.45110763 15.54170326
0.00006883 0.00000468 0.00012793
-5.58365715 -19.58463794 0.15600863
0.00021435 0.00023015 -0.00017127
-6.28108529 -16.87745094 -6.02991186
0.00014772 0.00032169 0.00002353
2.81301514 -13.49901294 27.78724332
0.00000913 -0.00025024 -0.00004344
-2.75445968 -4.55744201 -4.35374065
0.00042034 -0.00016605 0.00119718
-0.32702395 -5.04736862 -2.96658200
0.00191779 0.00016524 0.00048904
-7.72769811 10.10245271 -5.37895398
0.00043670 0.00014832 0.00069515
-8.57198634 12.52577054 -3.99694462
-0.00049572 0.00002931 0.00066928
-8.63418695 -2.26173870 -9.99099323
-0.00038816 -0.00002692 0.00050781
-8.19291981 -5.06296935 -9.07584742
0.00004304 0.00016283 -0.00029043
1.41455611 -8.18276119 21.30630286
-0.00048079 -0.00008899 0.00066191
2.97082882 -10.63079878 21.59413305
0.00023167 0.00007904 0.00008579
-12.67231511 -13.72606008 -6.92991157
0.00002884 0.00061944 -0.00078088
-12.58448637 -12.37538147 -9.78464733
-0.00048892 -0.00021129 0.00026435
-6.56512507 2.37689324 -16.38372537
0.00104722 0.00015607 0.00073489
-6.21691802 3.71341433 -13.81001758
-0.00083195 -0.00015284 0.00027260
-15.32760452 -17.45994673 19.80429794
-0.00080732 0.00068792 0.00049611
-17.61390424 -17.61863728 18.20824097
0.00121330 -0.00055190 0.00034678
-7.93619615 -15.42253849 -12.33175164
-0.00041871 -0.00062662 -0.00075620
-5.12695707 -15.69063319 -11.54329945
-0.00063124 -0.00028839 -0.00092281
4.02077155 -7.68850337 1.61678395
-0.00027762 -0.00021551 -0.00030473
5.25567136 -7.27728138 4.45478635
-0.00049409 -0.00016687 -0.00065940
8.30800031 -11.32122515 0.92853287
0.00031943 -0.00017072 -0.00125775
9.13111157 -9.55231792 3.09510887
-0.00002442 0.00000989 -0.00011212
7.26954313 -4.78260605 -25.48585640
0.00088719 -0.00064244 0.00062093
6.46974396 -4.64112077 -22.51559735
0.00114744 -0.00049544 0.00085025
22.35598634 5.71537143 14.36464724
-0.00051654 0.00001483 0.00015789
22.62278768 3.87538850 11.97684221
-0.00038135 0.00096639 0.00002842
14.41825825 10.91217029 -15.33549904
-0.00099338 -0.00012116 0.00002773
13.37598115 8.00529838 -15.85151003
0.00028212 0.00036799 -0.00016360
7.27194062 1.76922346 14.70545192
0.00022693 0.00020222 0.00052150
10.08779959 1.02201216 14.11130930
0.00032232 -0.00107366 0.00080797
9.76959702 18.80218992 -29.72332144
0.00055854 0.00052397 0.00046195
9.19691616 21.80890217 -30.04996045
0.00077494 -0.00008786 -0.00044658
1.67087079 -0.94606498 -5.25259534
0.00020137 -0.00045922 -0.00046263
-0.38329992 1.12837651 -6.03392059
0.00027767 -0.00072726 0.00009275
2.82742100 35.53918352 9.38386276
0.00026265 0.00012185 -0.00017308
3.95640796 37.51451455 10.85794471
-0.00189263 -0.00140139 -0.00000936
-3.92363948 -0.14654885 4.26702203
0.00018502 -0.00059302 0.00100317
-3.10000891 2.60778936 5.05806606
0.00036866 -0.00067263 0.00025172
-14.44506881 15.99824723 12.29240249
0.00021365 -0.00065383 -0.00067386
-14.49904894 17.86407309 10.22288765
0.00056124 0.00013085 -0.00063743
-4.05626242 11.18940380 -4.17911338
-0.00093837 -0.00003762 0.00011858
-1.39052857 12.06421226 -4.76733742
-0.00034991 0.00009877 0.00031592
29.74469208 7.58439735 22.22052811
-0.00002408 0.00011521 -0.00105273
30.87983767 8.05901345 24.89450763
0.00116851 -0.00059202 0.00090366
21.04904007 12.23501932 -12.76316428
-0.00095317 0.00084459 -0.00087930
20.09829392 14.82121468 -12.27431697
-0.00054360 0.00048639 -0.00102920
-20.01548453 -18.91518712 -1.99648431
0.00031236 0.00012027 -0.00004042
-22.49515558 -20.00311093 -0.66055420
0.00044540 0.00007626 0.00108919
0.62703287 -8.15580187 -18.79069145
-0.00023191 0.00070824 0.00108112
-1.88439399 -9.09724092 -17.67954991
0.00028513 0.00009773 0.00072994
-6.97906149 -5.76511771 -0.65921806
0.00119620 -0.00010461 0.00048497
-8.41810785 -3.96821099 -2.52182644
-0.00012617 0.00074151 -0.00069386
10.64736423 -17.99511662 6.50107376
-0.00025030 0.00003515 -0.00081516
10.04866329 -17.01421586 9.20498929
-0.00023116 0.00042250 -0.00028488
30.44482878 33.25269459 34.15571051
0.00055612 -0.00012275 0.00000767
29.83469315 30.64889998 32.84617736
0.00078782 -0.00064562 0.00068587
-10.77741908 14.35224561 -13.00003450
-0.00056697 -0.00013226 0.00073342
-7.99634961 14.06613386 -12.13141581
-0.00055399 -0.00012372 0.00001908
7.29889641 -1.20113785 12.14431582
0.00046252 -0.00049807 -0.00116550
6.55581730 -1.27150680 9.02669363
0.00022614 0.00027220 -0.00008747
-1.02719521 9.41627559 -15.62848374
-0.00071607 0.00014425 -0.00011141
0.06120983 8.39483280 -12.77678090
0.00024772 0.00003062 0.00041220
-9.89899394 1.62484718 -4.88793722
0.00002891 0.00026953 -0.00067712
-8.27710305 3.89013679 -6.04758002
-0.00077533 0.00061835 0.00009172
-0.89588599 -8.07751386 -6.44517961
0.00045693 -0.00041398 -0.00001427
-1.25732716 -10.05844103 -8.68071838
-0.00007793 0.00012684 -0.00030094
-16.55597582 -7.65294374 -7.77192020
-0.00020702 0.00045727 -0.00101967
-14.05497991 -9.39235273 -7.67431178
-0.00101877 0.00052912 0.00027873
-0.14480432 -17.55771405 -4.09744191
-0.00010095 0.00060460 -0.00023828
-1.57071920 -15.28836916 -5.29106951
-0.00061968 -0.00025778 -0.00064936
-28.99577747 -6.99533825 5.71808012
0.00095412 0.00100303 0.00041779
-29.50390035 -9.33742921 3.66009764
0.00048392 -0.00069578 0.00053956
13.10845685 -7.98102521 -25.52995446
0.00033464 -0.00009213 0.00017720
10.87532286 -9.92675458 -25.27904381
-0.00086412 0.00049956 0.00104759
26.26148605 -0.85474217 4.88196049
0.00008801 -0.00068085 -0.00060583
25.75124822 -3.49624333 3.93812021
-0.00100275 -0.00002709 -0.00117757
-8.28799427 24.74031808 11.96249592
0.00009141 -0.00022760 -0.00015089
-9.84131259 24.84941419 14.50501441
-0.00106684 -0.00011939 -0.00059326
10.82809017 6.48278374 1.85521775
-0.00039049 0.00060393 0.00017538
9.29544909 4.09738323 2.49730846
-0.00153865 0.00024519 0.00033820
25.74874420 15.00707504 15.15790173
0.00040405 -0.00022443 -0.00022294
26.23085908 17.47299087 13.75560835
-0.00009581 -0.00085019 0.00054038
-11.61333738 -18.19173872 -5.16692068
0.00016155 0.00037569 0.00002376
-11.12017622 -16.42747214 -2.99440171
0.00050427 0.00049569 -0.00018400
2.81652450 -25.62690703 11.97757780
-0.00058779 0.00005864 0.00081845
1.47882110 -24.50898916 14.52156283
0.00023835 0.00041733 0.00104510
-17.65473333 6.18102772 -10.13183964
0.00085831 -0.00027332 -0.00071831
-20.26561852 5.06344062 -9.81755065
-0.00034139 -0.00056986 -0.00055930
-2.77447474 0.90694794 9.26232384
-0.00018178 -0.00064140 0.00008005
-0.74901243 -0.29690022 11.05267630
-0.00010144 0.00117034 0.00081923
9.27568817 -1.59283881 -22.62659009
-0.00041404 0.00065045 -0.00036838
11.07546146 -0.20926027 -20.55733421
0.00000028 -0.00075136 -0.00016443
-10.89747008 -0.44168935 -1.09574881
0.00047230 0.00045510 -0.00118630
-11.81872450 -1.94464097 -3.52558946
0.00020442 -0.00038866 -0.00072768
18.28323341 8.77259599 5.95223370
0.00098654 -0.00003230 0.00051474
20.46843466 9.12541160 4.12223631
-0.00014595 -0.00028042 -0.00005942
-5.10794459 -4.01229964 12.13647943
-0.00069324 0.00041471 -0.00037913
-2.34407825 -3.74838863 10.97304943
0.00051666 0.00060137 0.00019818
-1.83752411 0.55667700 0.31975178
-0.00149253 0.00005025 0.00041066
0.49970010 0.05365391 1.88924483
0.00012255 -0.00042785 0.00013412
-8.93005470 -12.31534791 3.71940040
0.00086469 -0.00113179 -0.00038138
-9.89036211 -10.51755002 1.41022516
-0.00073937 0.00043059 -0.00043712
5.35508996 2.06492626 -17.20321592
-0.00032015 0.00003451 0.00073818
7.23412429 0.86570844 -19.13336393
0.00026152 -0.00001395 -0.00047723
-21.32747453 4.59715265 7.79811302
-0.00022650 -0.00012771 0.00031954
-20.36890150 7.27692499 6.34093605
-0.00017006 -0.00091467 0.00125759
14.22185556 21.27172125 6.34079087
-0.00092670 0.00020828 -0.00014479
12.83637104 24.00822259 6.07139503
0.00071024 -0.00016847 0.00040102
-29.04885322 23.57184777 -4.23040156
0.00030724 -0.00048545 0.00057471
-29.37525863 21.60990764 -6.70911560
-0.00053089 -0.00038484 0.00051459
-6.41789420 -2.97033388 26.93263268
-0.00008930 0.00016705 0.00035067
-4.51361292 -4.87865316 27.01798596
0.00080132 0.00011003 0.00053673
-0.83233697 -15.69132281 0.62895990
-0.00061636 -0.00056725 0.00011502
-2.79280564 -14.00394353 -0.70368360
0.00011041 -0.00073711 0.00008069
-8.09938770 5.61473345 -23.83408109
-0.00009602 -0.00020401 -0.00018885
-8.83865735 8.43147887 -22.54774157
0.00077313 -0.00010203 0.00160417
6.38123277 -10.08426823 7.11966072
0.00023185 -0.00048530 -0.00038936
8.22679659 -8.19772648 7.94232122
-0.00053728 -0.00049712 -0.00023787
17.73059777 -5.08097019 -14.81392142
0.00002420 0.00074296 -0.00011045
15.06321190 -6.34213139 -14.82399748
0.00009764 -0.00109598 0.00036943
4.00699200 -2.82758718 -1.98379082
0.00076926 -0.00006517 -0.00040346
1.36421633 -1.61883564 -1.75236319
0.00024645 0.00084814 0.00064134
-8.17808048 -8.71222823 16.46857688
0.00005739 -0.00076452 -0.00055407
-10.90581102 -7.42433150 16.19276038
0.00111800 -0.00022802 -0.00055093
-5.41365445 -20.27807244 1.96105050
0.00046505 -0.00004331 0.00075912
-4.38120638 -18.04302794 0.18178404
0.00038431 0.00004851 0.00030161
-4.29764046 -17.29554337 -5.68191832
0.00007773 0.00114781 -0.00018186
-6.58433467 -16.63620499 -7.89115681
-0.00029077 -0.00024554 0.00091977
3.95069682 -13.20661384 26.35835855
-0.00070471 -0.00020438 0.00070482
1.91185836 -11.82285250 27.88421442
-0.00041338 -0.00160764 0.00019814