First atomset in PBE400 file s0026/md027.r
2.77185916 -8.17427697 6.73084306
-0.00013030 0.00009419 0.00013909
21.24660452 10.69249314 -17.89974509
0.00035953 0.00011384 -0.00047442
-2.02633708 -2.40178557 -2.90089985
0.00026028 -0.00015037 0.00024698
-8.43037982 12.34003414 3.92484523
-0.00043575 0.00010922 -0.00020544
-2.63808155 -6.36794103 -8.91950643
-0.00033990 -0.00002330 0.00007297
5.76567248 -19.38484442 0.52939058
-0.00002021 -0.00014794 0.00025513
-11.91504166 -19.62958576 -0.21066907
-0.00010804 -0.00029714 -0.00022850
-12.11127069 -14.59929319 11.50216412
0.00008942 -0.00002634 -0.00008584
9.75436762 11.86516480 22.66107766
-0.00002839 -0.00014980 -0.00022020
-6.31698027 16.25734200 21.89737393
-0.00016014 0.00037777 -0.00025011
-1.82752351 4.43768188 -6.30716721
0.00013838 -0.00017711 0.00000751
-4.67265163 -16.29743959 11.88128295
0.00025785 -0.00021941 -0.00010204
-1.60654015 9.77395492 -6.32569847
-0.00026386 0.00023407 0.00005902
-17.39592163 -7.17257286 10.58393215
0.00004511 -0.00006238 -0.00015079
-0.17626172 -13.16951858 -24.95433178
-0.00016620 -0.00005342 -0.00020132
18.02215273 -3.03493202 16.84820630
-0.00014028 -0.00026009 -0.00013308
3.23571110 -8.12492573 -6.87873940
-0.00008994 -0.00026118 -0.00022955
-6.13142483 12.84888342 -6.53288514
0.00006404 -0.00026709 0.00029774
-9.42524187 10.13908323 -4.17769362
0.00014086 0.00001136 0.00020277
-12.71642073 -6.65248194 -9.27397797
-0.00021509 0.00022944 -0.00024960
8.37063809 -8.90648765 -20.15439910
-0.00017506 -0.00004987 0.00007051
4.66486164 -13.95111594 -0.50566191
-0.00014161 -0.00008902 -0.00042498
-7.48104693 15.48696143 -11.23445076
0.00040968 0.00008909 -0.00017152
-10.33170796 2.37334805 14.43225652
0.00000237 -0.00010641 0.00002685
-8.71097648 5.38907915 -4.46544117
0.00015875 -0.00014439 0.00009043
7.29608515 -0.68361581 5.89052536
0.00005723 0.00020495 -0.00018053
-14.29067500 -14.65658009 -6.87167846
0.00058544 0.00022040 0.00009123
2.81155798 3.95257626 -8.49882633
-0.00007839 0.00013673 0.00009048
-10.22025133 -16.12286872 4.04551778
-0.00012416 0.00010248 -0.00024897
13.27605030 -4.56485250 -3.12093067
0.00027620 0.00011944 -0.00009130
-28.12738859 -12.23965776 0.34213521
-0.00041882 0.00011988 -0.00008096
8.94637910 2.34442625 -13.83461286
0.00001626 -0.00012118 0.00001133
-2.88623067 0.09407383 1.49551729
0.00016799 -0.00005554 -0.00002635
-1.86312482 6.24270659 7.53534205
-0.00004859 0.00024632 -0.00010513
-4.62625460 -5.36570191 -14.16209778
0.00012535 0.00033868 -0.00023916
4.40365612 10.36921456 4.83938359
-0.00046457 -0.00014813 0.00024984
2.42096584 3.29121450 4.30925181
0.00004128 -0.00024028 0.00015450
0.83635407 -4.67782269 3.66466504
0.00002822 0.00010980 0.00018941
22.24846890 -9.24490633 9.33882146
-0.00011953 0.00021824 0.00027979
-15.42845309 13.75257165 -6.11078661
0.00010609 -0.00009403 -0.00034160
1.21346894 12.06084377 -10.02347712
0.00021461 -0.00012751 -0.00008967
-9.50675144 25.65050514 -14.57144916
-0.00019618 0.00012577 0.00016886
7.21393443 7.20741632 7.91358430
-0.00005492 -0.00001639 0.00039653
7.76117474 -2.51957265 -1.45095796
-0.00003502 0.00004323 -0.00013732
-7.20230036 -1.93184359 3.53000000
0.00012130 0.00028749 -0.00020978
1.86604217 -1.10876544 30.13389474
-0.00001981 -0.00018247 0.00010078
-22.31371946 15.94201059 -1.91089786
0.00019081 -0.00044277 0.00016460
5.70725282 -17.68742630 -4.72397057
-0.00013422 -0.00009982 -0.00009369
3.02094039 21.67465791 18.77776701
-0.00019476 0.00032852 0.00030385
6.61466836 0.16022826 -9.99102043
0.00010409 -0.00015150 -0.00010419
-3.62108610 16.42518028 2.67212638
0.00006536 0.00061712 0.00017150
5.14718073 -6.05957873 1.03380889
-0.00061847 0.00029466 0.00009947
21.01693858 -0.78378466 -13.28600373
0.00027977 -0.00003791 -0.00017110
-7.65914833 10.81305442 9.81090583
-0.00035261 -0.00011085 -0.00010518
2.19665262 7.29436879 10.85463602
-0.00007300 -0.00040072 0.00001682
-8.38321990 -6.48753409 5.76953097
-0.00005345 -0.00006016 0.00023062
-4.05931738 4.59711138 -1.55445083
-0.00012612 0.00012997 -0.00008659
2.73581362 -3.62294282 12.48913329
0.00024040 0.00017950 0.00005824
10.23122323 18.46011398 -16.87986286
0.00018449 0.00014091 0.00008079
10.89860468 -2.61305229 -7.08792097
0.00026755 0.00009333 0.00002386
17.31599559 3.36440953 4.85590275
0.00034439 0.00000677 -0.00002331
18.05752855 1.47712426 -9.50013582
-0.00021240 0.00006483 0.00005054
-13.07039677 10.88929969 -16.66481474
0.00005174 0.00021099 0.00020339
11.42679819 -23.93249049 2.40473428
0.00018483 -0.00012493 0.00023864
2.47280799 -6.72492209 5.65389089
0.00064434 -0.00086785 -0.00011611
3.62158188 -9.52875351 5.66711684
-0.00040344 -0.00030427 0.00000863
19.88583225 10.81292801 -19.06366180
-0.00041949 0.00012852 0.00005288
21.58422627 12.02203440 -16.84081471
-0.00001164 0.00034697 0.00053292
-3.48525435 -2.32635676 -4.19359494
0.00015083 0.00050492 0.00028262
-1.27018214 -4.00236982 -2.50895845
-0.00112657 -0.00024513 0.00034209
-7.08305324 12.19527302 2.70090518
0.00018859 -0.00014832 0.00029608
-9.59267955 10.85024214 3.76291912
0.00062011 -0.00029468 0.00024971
-2.55825901 -8.18332205 -8.40905328
-0.00038658 -0.00064910 0.00001843
-0.99620390 -5.61678637 -9.12019405
0.00005946 0.00003222 0.00031002
4.61933554 -19.71306526 1.95273892
0.00009269 -0.00053734 0.00035304
7.47192036 -19.09475093 1.13897797
0.00047758 0.00008673 0.00101616
-10.71701864 -19.41392313 -1.64775206
0.00086499 -0.00008704 -0.00108643
-11.27629588 -18.50116959 1.14623145
-0.00085912 -0.00139877 0.00084862
-11.92266404 -16.23673757 10.70325108
0.00126298 -0.00030218 0.00022594
-10.40226724 -14.11666759 11.01700645
0.00024979 0.00063723 -0.00041927
8.07451106 11.02471612 22.43283631
0.00120155 0.00035008 -0.00062019
10.98972641 10.59204487 21.95616697
0.00137611 -0.00029310 -0.00018710
-7.89534374 16.82078053 21.14911655
0.00012061 -0.00007141 -0.00022191
-5.79136747 14.94297111 20.73516318
0.00136849 -0.00023074 0.00006356
-3.08320831 3.52707536 -7.32132351
-0.00053990 0.00034375 -0.00062356
-2.41595302 4.22652423 -4.61898106
0.00002050 -0.00098353 -0.00032476
-5.48840274 -16.35771358 13.50720825
0.00140113 -0.00029496 0.00058217
-5.35510053 -14.72851113 11.09214238
-0.00021127 0.00070608 0.00084206
-0.89960749 10.39542091 -7.86244587
0.00048150 -0.00031181 0.00009186
-1.60205704 7.91444997 -6.67963363
-0.00038813 0.00049048 0.00068194
-18.27147757 -5.89224273 11.46364626
-0.00025192 -0.00017411 0.00005358
-18.33529280 -7.79149924 9.14555600
-0.00045761 -0.00034456 -0.00005941
1.54785209 -13.99919649 -24.78559917
0.00020997 0.00106398 0.00064773
-0.40972667 -13.24834165 -26.77637417
-0.00017334 0.00101630 -0.00052929
19.15085465 -4.12011030 15.83716906
0.00104800 0.00024833 -0.00197185
16.39711347 -3.74813041 17.24213908
-0.00006499 0.00085233 0.00099636
2.33313913 -7.90685142 -5.27732508
0.00023036 -0.00044070 -0.00037434
4.93519451 -8.81122039 -6.50914013
0.00003172 0.00053430 0.00084421
-6.79280927 13.10209977 -8.31312251
-0.00045199 0.00092017 0.00015684
-5.07209831 11.28812821 -6.76070581
-0.00035026 0.00020099 0.00059573
-8.20438494 11.47037792 -4.96401967
-0.00091036 0.00063112 -0.00002445
-10.96109321 9.90900988 -5.27274904
-0.00007402 -0.00008973 -0.00046040
-13.27081983 -7.94716368 -8.01083198
0.00114030 -0.00061687 0.00065383
-14.01650674 -6.76233997 -10.77071271
0.00067182 -0.00022207 0.00093256
9.30621292 -7.45112779 -19.40986567
-0.00007008 0.00068568 0.00034245
9.59724282 -9.38559784 -21.52329518
0.00049913 -0.00034195 0.00007814
5.14063202 -15.81161454 -0.24117933
-0.00027159 -0.00044549 -0.00011285
4.39075392 -13.48125649 1.20608889
0.00009327 -0.00072720 -0.00009029
-6.42011495 16.76033216 -12.32126479
-0.00022170 -0.00054033 0.00045559
-9.24975909 15.98979390 -11.05265807
-0.00024355 -0.00060604 0.00032265
-10.05590955 3.19611822 16.06285728
-0.00141474 0.00023844 0.00138943
-11.30597252 0.91690326 15.21429829
0.00005609 -0.00045397 0.00031308
-7.13778555 4.66260126 -4.08356098
0.00026855 0.00102088 0.00004376
-8.71983589 7.27195711 -4.09255019
0.00065236 0.00068977 0.00005195
7.98318365 0.39134660 7.30602083
-0.00052386 0.00016214 0.00128458
8.67737830 -0.34975210 4.72856941
0.00016309 -0.00093409 0.00041721
-15.75917589 -15.76014758 -6.14012135
0.00031306 -0.00007261 -0.00013359
-14.08144011 -15.40849833 -8.61010522
-0.00020254 0.00015205 0.00069274
3.01267435 5.30879013 -9.80472563
-0.00019078 -0.00081695 0.00016174
0.97705185 3.89813155 -8.41622232
-0.00030161 -0.00013004 -0.00009806
-11.62125576 -15.65393345 5.16004755
0.00072252 0.00033995 0.00061287
-9.16673287 -17.18092048 5.16452782
-0.00064638 0.00043949 0.00017137
12.82674087 -3.35894139 -1.80961004
0.00020425 0.00034331 0.00008356
11.87695708 -4.08552061 -4.41418536
-0.00004293 0.00015427 0.00067379
-29.53301855 -13.08899759 -0.50286100
-0.00140728 -0.00085366 -0.00019264
-26.62065373 -13.11504221 -0.59114802
-0.00077842 -0.00052662 0.00011547
10.74324505 1.82343826 -13.98730849
-0.00059763 0.00070854 -0.00091378
8.34763311 1.45411925 -12.31213322
0.00005818 -0.00006927 0.00009234
-1.64113253 -0.36112856 2.85281856
0.00015886 -0.00029694 -0.00022240
-2.55524751 -0.92547780 -0.04065500
-0.00078060 0.00073408 -0.00035573
-3.08371190 5.92258558 8.89280908
0.00012136 -0.00011712 -0.00044617
-2.10979249 8.03416713 6.87448343
-0.00044648 0.00002838 -0.00014883
-3.80204788 -3.63098008 -14.24751110
-0.00067920 -0.00101674 0.00081988
-6.00063127 -5.47902010 -15.51423644
0.00002221 0.00070337 -0.00018249
5.37936690 8.95375649 5.51255337
0.00012586 -0.00108517 -0.00013941
2.63161913 9.98285101 5.50762167
0.00026021 -0.00032098 0.00028239
2.21076877 1.72703113 5.30930795
0.00020570 -0.00044355 -0.00095093
1.18330546 4.21394833 5.33976468
-0.00127806 -0.00047418 -0.00039902
2.16367506 -4.48065487 2.47335959
-0.00017191 -0.00147908 -0.00055668
-0.94235838 -5.52093237 3.00241869
-0.00003236 -0.00019316 0.00015603
24.03920234 -8.79027330 8.60394793
-0.00031832 0.00026933 0.00005179
21.35421082 -7.71397308 9.46138303
0.00034375 -0.00001688 0.00088452
-14.84683946 13.98070337 -4.43881775
0.00061992 -0.00028485 0.00052353
-15.12101971 11.88074409 -6.30591996
0.00045938 0.00060161 -0.00024416
0.15987969 13.06048211 -11.19291823
0.00082305 0.00043294 -0.00021021
2.16677114 13.32736719 -8.88467781
0.00000705 0.00052168 0.00070831
-8.54977481 26.37390961 -13.19910001
0.00002123 -0.00000025 0.00023632
-8.55834401 25.91071303 -16.07408551
0.00034016 0.00022007 0.00019638
5.96458488 7.54182284 9.25114062
-0.00006916 0.00094516 -0.00000534
7.22801966 5.44189723 8.16807555
0.00070272 -0.00092673 -0.00008850
8.92508803 -1.77365979 -0.25649547
0.00044200 -0.00027381 -0.00078466
6.49645971 -1.24659055 -1.88559694
-0.00005174 -0.00008204 -0.00000016
-7.32340293 -3.77813836 4.02889741
0.00015721 -0.00005095 -0.00071985
-5.68595272 -1.80256245 2.49648002
-0.00004266 -0.00183369 0.00030225
3.49699168 -1.20451139 29.35690389
0.00009312 -0.00114535 -0.00033467
0.74544474 -2.42020483 29.31385679
0.00072726 -0.00106406 -0.00017558
-20.95373239 16.30413380 -0.69930042
0.00050179 0.00030132 0.00068463
-22.51767523 14.03326059 -1.40237503
-0.00070866 0.00006177 -0.00042345
3.99418562 -18.18541951 -5.26926699
0.00007629 0.00011164 -0.00054177
5.55836387 -18.23913504 -2.98269144
0.00049544 0.00013733 0.00008219
3.14070645 19.87433634 18.56576019
-0.00006137 -0.00022507 -0.00016140
1.11435421 21.96684613 19.36419177
0.00049235 -0.00055523 -0.00072129
5.20109969 -1.00521108 -10.48468324
-0.00084434 0.00024984 -0.00096789
5.70950640 1.49973390 -9.06994869
-0.00023021 0.00088353 -0.00024963
-4.94366309 16.23856610 1.47709774
0.00003434 -0.00116498 0.00087479
-4.40184610 16.52277029 4.35664117
0.00004458 0.00010047 -0.00050862
6.23525900 -4.76196177 0.06596826
0.00051293 -0.00050412 0.00081976
6.16732216 -7.42595483 1.81998747
-0.00031546 -0.00041453 0.00015342
20.10723912 0.18370957 -12.03014914
0.00025336 0.00012163 -0.00123920
22.31048428 0.30252605 -13.86780447
-0.00058218 0.00065580 -0.00018095
-8.74124724 11.14667558 8.41977245
-0.00006953 0.00031323 0.00049528
-7.36857293 12.53926308 10.45445574
-0.00069196 0.00048461 0.00029058
1.89216381 9.03829474 11.46446368
0.00022553 0.00089410 0.00040782
0.78250622 6.75287566 9.75957441
-0.00088941 -0.00008972 -0.00082209
-8.36907962 -8.23562260 5.04215078
0.00023013 -0.00075707 -0.00002394
-10.25266151 -5.99034476 5.87175921
-0.00027982 0.00019353 -0.00008092
-3.18507896 6.00942021 -0.83073304
-0.00066412 -0.00026103 0.00037408
-3.68821222 3.04926027 -0.61002991
-0.00037031 -0.00054403 -0.00003119
1.57202123 -2.78004741 11.46926135
0.00049550 0.00030724 -0.00055905
2.07820887 -3.24787364 14.14262697
0.00032928 -0.00034579 -0.00023597
9.40307267 17.71352816 -15.41981698
-0.00014137 0.00123613 -0.00078626
9.21742768 19.88180696 -17.36228263
0.00094864 -0.00005528 -0.00051973
9.06078134 -1.96065144 -7.30242369
-0.00001557 -0.00095077 -0.00063910
10.82661925 -4.17586669 -8.13396798
0.00001195 0.00014706 -0.00001137
18.84013600 4.39562879 4.52708094
0.00002956 0.00061248 0.00059994
17.91004577 1.69044537 4.40380612
0.00024005 0.00008275 0.00012466
16.28898783 2.29765262 -9.32397671
-0.00036185 0.00041308 0.00014016
18.22510767 -0.17830333 -8.59599559
-0.00059430 -0.00033994 -0.00031925
-14.07775615 11.98805692 -17.92866199
0.00005989 -0.00015007 -0.00062519
-14.36240993 9.62681819 -16.04903725
-0.00049489 0.00021125 -0.00061338
11.70875276 -22.46584184 1.33650270
-0.00007571 0.00082205 0.00070822
13.15833951 -24.44740046 2.85155120
-0.00102938 0.00050596 0.00079790