First atomset in PBE400 file s0027/md115.r
-19.69415852 30.61395949 -4.57907018
-0.00002026 0.00002627 -0.00020789
9.92151578 -25.20312960 7.97268126
-0.00015491 0.00027467 0.00005543
-13.03161920 -4.11554159 14.19994754
0.00027441 -0.00010451 -0.00004620
1.13507319 -6.69816495 -8.84275645
-0.00020286 0.00008609 -0.00016941
14.92243920 4.87111727 8.16044836
0.00004184 0.00015996 -0.00005942
-12.04252990 9.88334978 -0.95388235
-0.00038624 0.00036563 0.00038680
-21.48797333 -2.91758355 -5.14819618
-0.00042530 -0.00025588 0.00027098
7.90810059 -17.95466874 11.89240299
-0.00000400 0.00003738 0.00002511
-2.24916885 7.73618859 -19.84811058
0.00000907 -0.00000680 0.00039180
-0.78748774 -11.52786014 -8.05498031
-0.00000542 0.00002364 0.00007765
-15.28880474 22.32407365 20.53604052
0.00026129 0.00017706 0.00006658
-15.77789840 -11.16394885 -25.79890065
-0.00035069 0.00004143 -0.00004222
16.44837736 11.64099511 21.91052537
0.00008504 -0.00020882 -0.00014356
1.54231669 2.97406915 2.95419957
-0.00015713 0.00005240 0.00019862
-5.72644914 17.07723049 -8.24855731
0.00019308 -0.00031875 -0.00022881
6.13904627 -19.97605479 -7.30037437
0.00018265 0.00010174 -0.00027144
0.26196692 24.71130729 8.70756961
0.00021962 -0.00001017 0.00024585
-2.84291525 -21.50973785 14.52877547
0.00031790 0.00030809 -0.00016978
12.89709269 3.12857724 12.05776517
0.00000812 -0.00014284 0.00015172
21.64765158 12.79232980 25.29669500
-0.00009459 0.00005480 0.00026057
-4.23248335 -15.43211124 8.16939933
-0.00019013 0.00012488 0.00017861
13.07253452 -9.04337477 -13.97323297
-0.00014655 -0.00003648 -0.00031110
2.41101182 -15.39601581 -10.89448361
-0.00008764 -0.00008165 -0.00012313
-1.75025912 5.23987360 -12.13987239
-0.00006205 0.00002505 -0.00007757
-4.20053869 6.37819168 -1.25048827
0.00004178 -0.00018630 -0.00007316
-13.27569088 17.18363319 6.02916320
0.00014621 -0.00017909 -0.00028980
22.03369181 0.56856263 -3.70049222
0.00000975 0.00006188 -0.00011971
-1.12016762 -2.38333124 -11.47099013
-0.00001469 0.00009374 -0.00021838
-2.00426707 -0.61728367 4.60654467
-0.00044654 -0.00036309 -0.00007922
-4.66535821 8.25507764 -6.78363393
-0.00017363 -0.00015692 0.00004606
-11.11142373 -14.15357913 6.77191643
-0.00006299 -0.00006513 -0.00002178
11.17752419 1.68103048 3.57818675
-0.00004637 0.00002779 0.00033419
5.29582144 -8.47781160 12.06936120
0.00007348 0.00002790 -0.00024067
4.17864817 18.36906716 8.35968088
0.00033825 -0.00005862 0.00019219
13.89682542 -8.19032248 -4.83094461
-0.00023825 0.00002955 0.00002888
-8.92667351 -2.84147517 17.82989298
-0.00004465 0.00024907 0.00020006
13.60827459 -4.75139065 2.50585686
0.00026339 -0.00011927 0.00009877
1.79930025 -10.26339782 -26.21539012
-0.00027391 0.00005497 -0.00015675
-8.73875807 -13.13492201 -8.17599225
-0.00028127 0.00002239 -0.00015142
0.63445260 4.83693999 21.79748525
0.00024471 -0.00001704 -0.00021831
1.35634313 18.21376826 22.99849741
-0.00013071 0.00011723 0.00019983
-4.29559605 -6.76699751 5.21233450
0.00008978 0.00009931 -0.00004905
14.05881017 -1.76732405 -11.93841465
0.00013382 -0.00012120 0.00011712
-8.02666812 26.69598311 0.79141068
-0.00037825 -0.00033844 -0.00004870
-29.72574087 -1.04583730 -1.73153781
0.00024883 -0.00001352 -0.00001223
6.31178795 -25.15534578 -31.11829121
0.00043040 -0.00004496 0.00024550
7.73052644 6.53620930 28.39569359
0.00015881 -0.00010812 0.00007795
-6.87790189 0.66971375 5.24480086
0.00020990 0.00008911 -0.00004874
-17.58988023 -15.20630047 0.67142641
-0.00020395 -0.00011059 0.00022452
14.89933725 2.25401896 -6.23370408
0.00006465 0.00016517 0.00000500
8.88581793 -9.40849571 -7.26430230
0.00017682 0.00003180 -0.00001586
28.73991852 2.19002198 8.24950215
0.00021344 0.00005480 0.00000370
2.96381599 11.80349687 -19.81763120
-0.00017254 -0.00009014 0.00000009
-36.93617964 17.66816650 -1.19173333
-0.00025165 0.00057463 -0.00014826
4.63455697 19.05718519 3.66976329
0.00013654 -0.00013484 0.00020504
-5.98931412 -11.65722693 -11.84113592
0.00012358 -0.00030114 -0.00001921
-12.63287242 4.71015986 20.25582991
-0.00006406 -0.00003700 -0.00006828
-18.70576493 -13.25346322 -14.96693295
0.00019611 0.00007867 0.00011610
9.82571645 10.36903461 -11.21564799
-0.00011413 0.00009959 0.00054291
6.08831964 0.44952085 1.68663710
0.00001894 -0.00010144 0.00007793
15.48945927 12.30091959 4.32993241
0.00016433 0.00014331 0.00010696
-26.72950922 18.78934666 1.16845977
0.00032615 0.00008587 -0.00019947
-16.36630371 14.94414269 2.58728367
-0.00027662 -0.00009665 0.00018118
-6.00902859 -5.50382441 -13.74785748
0.00027091 -0.00028991 0.00003600
-18.59601130 30.17647336 -3.20317111
-0.00008433 0.00002070 0.00052465
-18.99627383 29.31787618 -5.78860581
-0.00012602 -0.00095940 0.00057453
11.31252447 -25.18008726 9.25130654
-0.00061038 0.00065879 0.00037524
10.42950201 -24.28126774 6.52475673
0.00050593 -0.00079460 -0.00049620
-12.27670898 -4.10439782 12.48965566
0.00027390 0.00084923 0.00007917
-11.83859732 -3.09509327 15.22162479
-0.00105751 -0.00072879 -0.00034453
2.70178651 -7.15145027 -9.78928567
0.00062976 -0.00042713 0.00125437
0.54111733 -5.02468043 -9.54238770
-0.00000939 -0.00072001 -0.00049273
16.60693778 5.89212008 8.19162600
0.00031518 -0.00007603 -0.00039931
15.43024087 3.42515855 7.14297308
0.00047661 0.00025106 0.00023302
-12.06680154 8.07462387 -1.53674028
0.00019656 -0.00033813 -0.00119871
-10.27132787 10.69529782 -0.84700355
-0.00042291 -0.00046224 0.00026295
-19.94182192 -2.50695559 -6.12952437
0.00022517 0.00128842 0.00122055
-22.15811225 -4.39590268 -5.81381238
0.00065099 -0.00053087 0.00035459
9.80597982 -18.52916211 11.94023373
0.00035955 -0.00003464 0.00004683
7.18065752 -18.50463893 13.45535403
-0.00054702 0.00027906 0.00058054
-3.06678463 6.75422903 -21.22532658
-0.00088190 0.00082681 0.00048612
-3.32364220 7.52959010 -18.25458188
0.00030065 -0.00083565 -0.00011271
0.18660850 -11.16333007 -6.55003176
-0.00034821 -0.00116795 -0.00075755
-0.44357152 -9.72275369 -8.66779310
0.00063394 0.00110128 -0.00003212
-16.40834536 23.09267579 21.76617071
-0.00030340 0.00003192 0.00078770
-14.43744064 20.67411820 21.12447776
-0.00064660 0.00029339 -0.00024882
-15.55931863 -10.51413762 -27.60346096
0.00131633 -0.00027743 0.00010180
-14.04282721 -12.15470163 -25.54628988
-0.00048757 0.00015237 0.00004488
16.95190473 12.87655569 23.24216236
-0.00003804 -0.00007860 -0.00015788
15.74465006 12.74574976 20.48832878
-0.00068953 -0.00063464 -0.00044763
1.65924970 3.94848527 4.59211886
-0.00078225 -0.00022525 -0.00032482
1.07520246 4.06296946 1.50965748
-0.00042067 -0.00012766 -0.00032250
-6.79874328 15.69674877 -7.53520508
-0.00065939 -0.00018392 -0.00012845
-6.36626117 17.53937701 -10.02132856
-0.00024437 0.00000621 -0.00043977
5.80620601 -21.78971883 -7.82365996
0.00109219 0.00046307 0.00048640
7.67315494 -20.00664506 -6.32579018
0.00044380 0.00011106 -0.00013683
2.08017670 24.57712661 8.50449608
-0.00019206 -0.00055468 0.00007944
-0.43428245 23.71700639 7.21270563
-0.00005801 -0.00003122 0.00103431
-2.60961663 -23.13150570 13.82032555
0.00023630 0.00020763 -0.00044651
-2.47383116 -21.83131477 16.38012106
0.00039461 -0.00078402 -0.00008891
13.99938337 3.25365405 13.63456305
-0.00111755 0.00023778 -0.00136964
13.86195173 4.17081267 10.83575878
0.00096131 0.00029999 0.00019419
21.59867058 10.96033719 25.53948306
-0.00047462 -0.00041804 -0.00002157
21.01581767 13.69125956 26.73014934
-0.00042383 0.00066878 -0.00015135
-4.45607920 -13.83976639 9.15216822
-0.00046140 -0.00004385 -0.00069463
-3.26416789 -16.30916368 9.51969143
0.00023384 -0.00022496 -0.00064470
13.94475039 -9.99603043 -15.29949782
-0.00087114 -0.00109021 0.00088224
11.91360064 -8.08863941 -15.33301157
0.00048923 -0.00001865 -0.00035844
1.39372548 -14.08733755 -10.04107926
0.00007209 -0.00024142 -0.00057994
1.16688804 -16.72615759 -11.46983781
-0.00069915 0.00028772 -0.00012386
-1.90814307 3.75041352 -10.93381498
0.00034972 -0.00094809 0.00023847
-1.35705004 3.97867304 -13.54899811
0.00041523 -0.00117338 -0.00047723
-4.70524323 7.98120510 -1.97711219
-0.00065910 -0.00075258 0.00025440
-5.74432529 5.45395038 -0.43918030
0.00003177 -0.00038266 -0.00065134
-13.87501059 18.77114770 6.91859574
-0.00141196 0.00025294 -0.00091578
-14.59334324 16.19962482 5.14849691
0.00048073 -0.00024022 -0.00108288
22.92331219 1.75783510 -2.73868793
-0.00014336 0.00069157 -0.00011251
23.18040264 -0.80212273 -4.33528384
-0.00007838 0.00085013 -0.00070454
-0.40310377 -1.19776568 -12.78751790
0.00010257 -0.00054867 -0.00089648
-2.04803720 -3.79318120 -12.54434259
-0.00069648 0.00049800 -0.00118825
-2.18977449 -2.18500765 3.71057608
-0.00024135 0.00010627 -0.00081530
-0.96520232 0.59917847 3.64248268
0.00068437 0.00028383 -0.00073823
-3.43979774 6.83203282 -6.42652777
0.00046715 0.00019098 0.00118905
-3.56744748 9.75815600 -7.26100016
0.00003163 -0.00021263 -0.00064261
-10.43061717 -15.84231312 6.37992608
0.00026136 0.00050211 0.00016699
-12.99010111 -14.31128902 6.23743596
-0.00076243 -0.00019734 -0.00012376
10.60804887 3.33036157 4.14174300
-0.00027732 -0.00023159 0.00064050
9.67162057 0.99270492 2.75762324
0.00123291 -0.00083516 0.00031874
4.88618001 -7.29326140 10.56894683
0.00041815 0.00084595 -0.00040904
5.85663188 -10.19436677 11.53270530
-0.00001462 0.00102011 0.00006194
3.85402249 18.52687255 6.47031805
-0.00027561 0.00052253 -0.00100970
2.71827198 19.13194747 9.00855571
-0.00013369 0.00077646 0.00038705
13.70903493 -6.34531482 -4.82789377
-0.00084922 0.00038901 0.00066569
12.18735791 -8.70304394 -5.65468425
0.00007489 -0.00013104 -0.00016156
-7.57708363 -3.65166957 16.92688571
-0.00028099 -0.00080574 -0.00058167
-7.91738081 -2.10247282 19.28647912
0.00073472 0.00008677 0.00091638
15.06718413 -5.82142628 2.43670556
0.00023497 0.00004629 0.00115996
12.50371053 -5.53062041 3.92722317
-0.00038303 -0.00000914 -0.00065618
3.43553643 -11.18971951 -26.20355146
-0.00007190 -0.00019118 -0.00006660
0.30661734 -11.16680616 -25.75047756
-0.00006825 -0.00054227 -0.00038958
-10.29844467 -13.70062530 -8.83735300
-0.00060334 -0.00052047 -0.00063583
-7.63176863 -14.54956620 -7.76382567
0.00045371 -0.00085587 0.00042085
-1.07981175 5.58772956 21.59795630
-0.00005490 -0.00004564 0.00067705
1.70170032 5.67655342 20.46913814
-0.00071635 0.00027757 -0.00031390
1.21811311 16.43171046 22.69146455
-0.00010886 0.00050973 -0.00030307
2.08970177 19.03356875 21.35016285
0.00093358 0.00096997 -0.00082618
-3.90899053 -6.09141724 3.42869560
0.00079852 0.00056233 0.00112910
-5.58266330 -7.99481264 4.88426881
-0.00055456 0.00024261 0.00012677
15.53696071 -2.73670335 -12.64213035
-0.00029974 0.00092045 -0.00006731
14.50266016 -0.12840419 -11.79034888
-0.00073439 -0.00064400 0.00040825
-7.76847945 25.95510468 2.43002535
0.00027010 0.00090806 -0.00041812
-9.91864328 26.82247981 1.00670882
-0.00027949 0.00100568 -0.00043529
-30.59638944 0.33793603 -1.01707163
0.00025036 0.00051992 -0.00030060
-28.35103835 -0.29394052 -2.70522643
0.00013498 0.00013276 0.00007915
7.73026732 -25.96554574 -32.22331787
-0.00080185 -0.00069788 0.00066749
7.34998352 -24.98880540 -29.37496864
-0.00015001 -0.00063965 0.00012012
6.92233682 5.04574860 29.48401294
0.00025300 -0.00145518 -0.00051781
7.16906668 6.54068125 26.62212697
-0.00044405 -0.00092564 0.00012464
-7.78965730 -0.75131377 4.36074889
0.00054870 -0.00055427 0.00030052
-5.08502668 0.11927622 5.41131972
0.00015526 -0.00008130 0.00008635
-18.90957856 -14.14547575 1.44010661
0.00130106 0.00077225 -0.00006215
-16.62242014 -13.89201351 -0.33215284
-0.00031400 0.00050886 0.00052137
14.25500758 0.62197779 -6.73646022
0.00032371 0.00056581 -0.00023265
16.70260811 2.07003966 -6.39178272
0.00006454 0.00092032 -0.00014021
8.87398122 -10.64783075 -8.71607655
0.00012376 -0.00096632 0.00020581
8.44829866 -7.74421858 -8.03302117
0.00052485 0.00094734 -0.00074842
30.07711207 0.71058330 8.33676128
-0.00125363 0.00000489 0.00032062
29.16569574 3.14723489 9.73254253
-0.00027644 0.00010759 -0.00012246
3.29745937 11.03385957 -18.15001777
-0.00028528 -0.00007953 -0.00025372
1.18585053 12.34051584 -20.02339005
-0.00074049 -0.00018226 0.00004477
-35.85156849 17.84498677 0.22969312
0.00009453 -0.00004327 0.00102702
-36.14972279 16.32488086 -2.22651600
-0.00056629 -0.00028859 0.00032120
3.03164569 18.44205774 3.02126273
0.00098418 0.00078861 -0.00007423
5.65034627 17.56762217 3.29831853
-0.00030178 0.00012330 -0.00017931
-7.52871730 -11.82317846 -10.59461378
0.00061344 -0.00032823 -0.00112072
-4.50805530 -10.90586915 -10.90307646
0.00038185 -0.00022773 0.00005899
-13.56275732 3.48720406 21.23314015
-0.00075597 0.00047044 0.00024325
-11.69772023 3.65972209 18.97568607
0.00023493 0.00065676 -0.00052836
-19.86682560 -14.31665201 -13.88611638
0.00073761 -0.00041645 -0.00104652
-17.66669897 -14.59495454 -15.80723819
-0.00041802 -0.00003458 -0.00023875
9.23222625 8.57567301 -11.33816343
-0.00038324 -0.00077285 -0.00124742
10.57790874 11.10938840 -12.70929279
-0.00067678 0.00104298 -0.00002407
4.57961274 1.32350227 2.19505147
0.00023100 0.00057991 -0.00039966
5.92811860 -1.10760365 2.84278632
0.00159200 0.00027455 -0.00109095
13.87342041 11.49911692 4.96911663
-0.00024948 -0.00075835 0.00009820
16.64974312 10.87568396 4.08622980
0.00043546 0.00045420 0.00024925
-28.01363005 19.74662663 0.12391100
-0.00074584 0.00079834 -0.00018275
-25.22499794 18.44552856 0.12581745
-0.00006368 0.00005720 0.00063585
-15.79940086 15.27356013 0.71283483
0.00105472 -0.00086109 0.00047356
-17.61160413 13.60242192 2.44469546
0.00044444 0.00050908 0.00025382
-5.61352979 -5.20096771 -15.56001259
-0.00020908 0.00016497 -0.00061252
-7.08694885 -7.01255243 -13.64273762
0.00104265 0.00075599 -0.00041749