First atomset in PBE400 file s0006/md054.r
7.50170301 11.32372596 8.79958964
-0.00007654 -0.00000534 -0.00007914
-2.31259421 -18.24035184 3.84453418
0.00029050 -0.00000652 -0.00010660
-25.64527458 -11.94054894 8.78685474
0.00000107 -0.00011943 0.00017293
-13.98400910 -1.87650136 18.80639878
-0.00009978 -0.00003535 0.00005667
2.62613197 15.68303891 -9.30416028
-0.00007093 -0.00003152 0.00044492
-24.70571056 0.28352896 16.46366037
0.00009779 0.00006860 0.00014655
-22.09199628 -8.54273885 6.27697452
0.00026940 0.00003580 -0.00013259
-9.16026335 5.11220051 -13.27510738
0.00028244 0.00000883 -0.00028228
-13.15926765 -0.25056910 6.99551258
-0.00021630 -0.00005098 -0.00014788
18.38652976 -3.82871371 7.57685207
-0.00050236 0.00020180 -0.00003196
6.32318776 -14.31611474 -2.97380852
-0.00000754 0.00020037 -0.00005631
3.69795361 17.88494426 9.82591665
-0.00011152 -0.00008531 -0.00028775
2.77977635 10.71316842 -10.09707996
-0.00000894 0.00026327 -0.00016735
-4.80973324 9.53321908 4.57777149
0.00003709 0.00013345 0.00005049
-21.02858742 1.43978639 -3.42147411
-0.00010989 -0.00035049 0.00029615
11.91178810 13.32993369 1.01133455
0.00016648 -0.00047215 0.00005709
-2.77637665 10.37032231 14.41941209
0.00010839 -0.00002469 0.00015556
-5.01528268 19.81953317 17.18113361
-0.00008309 -0.00044934 0.00031918
-16.65678064 -10.00488132 23.58650451
0.00033214 -0.00006187 -0.00002152
-1.05058007 23.42968353 -0.25037675
0.00013147 -0.00007987 0.00027637
-19.57340442 -6.56660923 -2.45172199
0.00031020 -0.00012700 -0.00001530
-4.11589622 -5.64643792 2.20196897
-0.00005616 -0.00004923 -0.00009656
19.13593178 -10.57503064 0.14556639
0.00000151 0.00014922 0.00011483
29.61953692 21.53551659 -31.96311330
-0.00035001 0.00016517 0.00006363
10.88049155 14.34715986 5.80687190
-0.00015047 -0.00013812 -0.00010189
9.37005444 -10.90543351 13.89572295
0.00008721 0.00025740 0.00004993
5.22849579 -2.03303601 -20.35357680
-0.00035869 -0.00005233 -0.00010241
11.19477918 8.09086206 -16.25391612
-0.00001559 0.00032374 -0.00004615
-2.41139278 24.39641533 7.31515052
-0.00037509 0.00010930 -0.00035843
7.14206816 0.43623100 -0.72513778
-0.00029638 0.00000012 -0.00022001
3.63841785 3.16327778 10.56385585
0.00005491 0.00015751 -0.00030839
-7.26865933 -14.04912022 11.79981320
-0.00022524 -0.00031217 0.00029062
13.75165423 7.36978256 -20.48478934
0.00005419 -0.00012209 0.00000529
19.73698590 -21.76262792 11.97520293
0.00013332 0.00016285 0.00026735
14.53847949 12.65526779 -7.91883084
0.00024355 0.00027219 -0.00032947
-10.06640075 -3.36564957 -14.19352610
-0.00026338 0.00012592 -0.00010972
-12.78980874 -19.01168727 -9.45809820
0.00020092 -0.00030414 0.00013212
-7.99681624 11.29531757 -2.72722264
0.00018151 0.00003120 -0.00011713
1.17711343 -4.87481128 2.13427010
0.00027429 -0.00002376 -0.00034389
25.80624787 -3.51817356 -5.90726330
0.00028855 -0.00013999 -0.00058729
-13.00475545 8.97123999 -6.46314777
0.00014957 0.00021773 0.00029665
14.89661562 -9.70525310 9.07136417
-0.00018859 -0.00025850 0.00028884
31.96015214 5.75308502 24.01155982
0.00005317 0.00007693 0.00017689
13.27705635 1.54618307 -6.17027589
-0.00044809 0.00034860 0.00013166
4.02365839 5.37967923 3.56613109
-0.00004638 -0.00002142 -0.00005880
0.63293060 -34.43792512 -2.00981826
0.00028592 -0.00010851 -0.00000110
-5.44842851 3.29337799 -4.02744724
0.00022519 0.00031901 0.00036390
7.59005077 -19.44648127 -15.82406654
-0.00006165 0.00040615 -0.00010143
-17.64702342 3.11855548 -8.32811751
-0.00024075 -0.00010992 0.00004464
4.12403429 -12.80022510 4.16253970
0.00014482 0.00016539 -0.00003588
-6.38705283 -22.08118858 0.53976271
-0.00035018 0.00007493 -0.00016756
-23.69288908 6.66722287 -13.03850040
0.00003519 0.00021081 0.00014490
8.87345494 -6.26510366 11.13396509
-0.00012078 -0.00004508 0.00021155
-7.89662494 -1.66979175 -9.63869542
0.00022619 0.00002416 0.00023845
2.81953057 -1.04530403 7.60900035
0.00012890 -0.00013237 -0.00029135
-3.94004943 -8.21278917 -6.92163696
-0.00033630 0.00034321 0.00031116
-13.67820403 19.17152883 4.11592413
0.00037839 0.00004427 0.00014815
-11.53538972 -5.43523516 -0.89419388
0.00000508 0.00006203 0.00013288
-6.76287156 -3.41213771 -1.64465024
-0.00017683 0.00036540 0.00008003
-0.30345934 6.27344526 -1.61192106
-0.00008154 -0.00016636 0.00006327
-9.25484285 -21.01603708 -18.87655244
0.00016114 0.00016616 0.00010689
2.45919532 7.49869723 -6.41759455
0.00016424 -0.00021667 -0.00001365
-3.51191453 15.97694328 10.87517960
-0.00003822 -0.00020487 0.00011850
-3.99751392 8.17189464 18.73655022
-0.00020265 0.00006767 0.00016363
6.11814956 10.73298988 7.70813789
0.00062640 0.00034644 -0.00085165
8.95130415 9.96561043 8.35419407
-0.00013593 -0.00029014 -0.00019032
-0.54020056 -17.99914276 4.46271902
0.00001581 0.00015003 -0.00085504
-2.54602396 -19.97985015 4.44536443
0.00099570 -0.00040350 -0.00031529
-24.71129127 -13.50988832 9.37173806
0.00024506 -0.00093955 0.00023235
-24.30182938 -10.89283881 7.72683317
-0.00005621 -0.00087330 -0.00051300
-14.65707393 -2.53318503 17.16463282
0.00006720 0.00088399 -0.00095864
-13.38455923 -3.38969776 19.76345347
-0.00029032 0.00036137 -0.00023383
1.98569968 17.05504259 -8.14140846
-0.00097896 -0.00041234 0.00004305
3.52496161 16.51761291 -10.80257419
-0.00115389 -0.00010229 0.00045670
-22.85934598 0.49331683 16.38610624
0.00079871 0.00077541 0.00036244
-25.44011077 1.56833814 17.60418285
0.00020902 -0.00028072 -0.00036089
-20.89509449 -9.76172729 5.47834944
-0.00007176 -0.00050671 -0.00088482
-22.54250497 -7.18704431 4.99146989
0.00006904 -0.00095106 -0.00017242
-10.24410807 4.37291739 -11.88413131
-0.00050249 -0.00008892 0.00008125
-7.99975031 6.36434843 -12.85352635
-0.00009887 -0.00017461 0.00006589
-11.80183598 0.76421459 6.08935830
-0.00003744 0.00019251 0.00033901
-14.37315155 1.25599345 7.23590794
0.00114386 0.00020711 -0.00077748
16.63758880 -3.69095770 7.93776442
-0.00019012 -0.00042322 0.00009738
19.15560111 -4.82832835 8.84513149
0.00044640 -0.00010036 -0.00082060
4.83956427 -14.87340875 -4.10353035
0.00009366 0.00069711 0.00007119
7.83707564 -14.03939100 -4.02832752
-0.00051337 -0.00009108 0.00028805
3.09037416 19.63407754 9.27840076
0.00047567 -0.00076511 -0.00068666
2.83821571 16.62753859 8.55747820
-0.00123959 -0.00021472 0.00069025
2.60036623 12.49170345 -9.89906348
0.00040033 -0.00062177 0.00113527
4.61160943 10.57123515 -10.42446407
0.00035210 0.00059519 0.00087222
-4.23436348 10.28745068 6.14589701
0.00049933 -0.00098994 -0.00016519
-3.60155911 8.09030650 4.43183990
-0.00040843 0.00037193 -0.00026546
-19.35463296 1.45592273 -2.66610517
0.00015411 0.00020725 -0.00043510
-22.27307003 0.86904303 -1.93576393
-0.00042460 -0.00021495 -0.00069899
12.06414677 14.93526604 -0.00247187
-0.00033363 0.00061693 0.00064119
12.99646132 12.20683953 -0.05381535
-0.00149282 -0.00024932 -0.00022990
-2.61495022 9.06831694 15.77737914
-0.00029478 0.00003425 0.00026050
-1.35008605 9.85446901 13.38119791
0.00021014 0.00051441 0.00025903
-3.44536265 20.74052221 17.02643607
-0.00007908 0.00034353 -0.00026769
-4.56110108 17.97195141 17.28830942
0.00064664 0.00039964 0.00078504
-17.08607523 -11.33580813 22.58565584
-0.00072435 0.00070934 -0.00073171
-14.81545370 -10.19156664 23.88109042
0.00015792 -0.00062173 0.00066136
-1.25576179 21.65430549 0.26831213
0.00025047 0.00013888 -0.00034477
-2.82147703 24.05933458 -0.07782426
0.00045076 -0.00126344 0.00070822
-20.83599383 -7.85950089 -2.56371818
0.00017082 0.00014887 -0.00051815
-18.27281551 -7.29675270 -1.40894191
-0.00053401 0.00039254 0.00056911
-2.39044958 -5.21043608 1.71510481
-0.00087135 -0.00009263 0.00079973
-4.52876194 -4.97461277 3.96371136
0.00010038 -0.00072804 -0.00068218
19.05478221 -11.38883230 1.78374123
-0.00111290 -0.00021510 -0.00052805
19.05275329 -8.73519134 0.50382049
0.00019022 -0.00103188 0.00024841
30.13994566 20.68486666 -33.56859391
0.00023354 0.00010651 -0.00136552
28.00081343 20.66694375 -31.42809220
-0.00028859 -0.00186604 0.00073832
10.80220940 13.87114987 4.04757027
-0.00003443 0.00095953 0.00092554
9.44719507 13.68118603 6.87954162
0.00091986 -0.00002586 -0.00007634
8.62737331 -12.04700663 12.48254329
-0.00090198 -0.00056842 0.00067173
9.04776543 -9.15277163 13.46163098
0.00063626 0.00049211 0.00071340
5.69179373 -1.03749583 -21.92353619
0.00035091 0.00039317 0.00068579
6.71760348 -3.20031258 -20.31716144
-0.00045439 -0.00032058 -0.00059998
11.82302629 8.35108713 -17.93469029
0.00005767 -0.00046745 -0.00006992
12.47039836 6.94459709 -15.28017194
-0.00007566 -0.00075677 -0.00091025
-2.63670108 24.72886212 9.14078805
0.00047047 0.00016507 -0.00037271
-3.29820919 22.83915471 7.32845129
0.00104493 0.00001920 0.00031624
8.00607858 -0.17660518 -2.34520154
0.00012896 0.00003438 -0.00006707
7.58395428 2.16232215 -0.30193414
-0.00059840 -0.00053591 -0.00046958
2.87349611 1.50487452 9.74261392
0.00023560 -0.00149610 0.00003931
4.03482161 2.85157066 12.29761447
-0.00053225 -0.00029423 -0.00089904
-7.67969609 -12.81809549 10.40708558
0.00143299 -0.00051728 -0.00074919
-5.39025038 -13.76659128 12.16566819
-0.00023035 -0.00070723 0.00102728
13.94985621 5.63021901 -19.83626360
-0.00103641 -0.00043075 0.00069800
15.24347559 8.44140987 -20.14158720
0.00033949 -0.00105610 0.00042180
20.81459075 -21.92313116 13.49355683
-0.00045267 -0.00042621 -0.00024822
18.15105118 -22.69743881 12.58247765
0.00107324 0.00065332 -0.00105849
15.28750914 11.44492256 -9.11933112
-0.00103723 0.00065041 -0.00076936
12.91561460 13.27893600 -8.41339796
0.00019394 -0.00074754 -0.00046533
-9.54735815 -3.00535740 -12.38317434
-0.00042928 0.00058238 0.00060070
-10.95668720 -1.74814441 -14.62808587
-0.00075966 0.00122638 0.00001913
-14.44885329 -19.81634879 -9.25539735
-0.00064789 0.00013497 0.00051365
-12.77687222 -17.29371083 -8.68145692
-0.00000749 0.00010403 -0.00002513
-7.99163453 11.71784851 -4.50341064
-0.00010094 -0.00019391 0.00029334
-6.83538691 12.47186024 -1.93702779
0.00062667 0.00030006 -0.00035020
1.98824291 -5.67261826 0.72233052
-0.00035907 0.00089830 0.00033014
2.71868832 -3.59172249 2.27340493
-0.00061522 0.00055965 -0.00003132
25.90651022 -1.92199907 -4.87882818
0.00104860 0.00053316 -0.00009919
27.07788992 -4.60849755 -5.02720160
-0.00002471 0.00008287 0.00028055
-13.82897594 10.28489232 -7.41149170
0.00067324 -0.00134036 0.00005024
-11.24664943 9.42000920 -6.38647909
-0.00027985 -0.00036506 -0.00004614
13.59963837 -9.27010680 7.77730598
0.00113428 0.00027674 0.00009908
15.87253694 -8.29000286 9.49194780
0.00059323 -0.00056709 -0.00127259
31.13101156 6.88372607 22.75656967
-0.00109135 0.00043394 0.00130068
33.59678459 6.34360523 24.45993621
0.00013047 -0.00047559 -0.00048801
11.79371484 0.40475080 -5.57150571
-0.00025670 0.00095747 0.00057056
12.39943844 2.86754342 -7.20008209
0.00006506 0.00047338 -0.00058270
5.36081315 5.00593585 2.33084315
0.00057822 -0.00038874 -0.00124019
5.21127694 5.42320601 5.09189800
0.00026874 0.00043739 0.00061717
0.32363204 -36.04452549 -2.83496505
-0.00140815 -0.00099196 -0.00144527
-0.88842914 -34.11775225 -1.08392311
0.00011068 0.00021685 -0.00011295
-5.49929520 5.01666813 -4.37721274
0.00119248 -0.00009732 -0.00089074
-6.77103296 2.50370678 -5.02605357
-0.00003324 0.00031175 -0.00129293
6.26692223 -19.27121240 -14.41136514
-0.00016368 0.00078055 -0.00025517
8.73397281 -18.01870378 -15.50127282
0.00057325 0.00072108 0.00009506
-18.67407410 3.98938695 -7.14849140
-0.00038014 0.00028801 -0.00046092
-17.52238262 1.26565308 -7.99657220
0.00194276 -0.00078279 -0.00028656
5.06951382 -11.82740437 2.89179396
-0.00079292 0.00005543 0.00044256
3.90821428 -14.49144679 3.36426471
0.00023608 -0.00008551 -0.00018935
-6.45266334 -21.08209341 -1.02749616
0.00079884 0.00047810 -0.00064311
-6.59149276 -23.82426073 -0.18789974
-0.00049191 0.00000085 -0.00002029
-25.06840983 5.53830283 -13.35117055
-0.00028220 -0.00042532 -0.00010617
-22.13531175 5.76624400 -12.80949344
-0.00018073 0.00045228 -0.00099672
7.28395042 -5.51603004 10.57522854
0.00027519 -0.00064946 0.00010020
10.35615676 -5.14333802 10.48116213
0.00082424 0.00023622 0.00048028
-7.07190882 -2.78077975 -8.41258628
0.00014037 -0.00037874 0.00010551
-8.77870441 -0.40598273 -8.52291278
-0.00030616 -0.00024867 -0.00021351
1.09706500 -0.18870069 7.06030604
-0.00120936 -0.00042588 -0.00013558
3.86940011 -1.04173375 6.13414216
0.00112060 -0.00025219 0.00051994
-5.22841949 -8.89959769 -8.03858938
0.00019553 -0.00037693 -0.00087556
-2.51746546 -9.46476695 -7.18943361
-0.00141208 0.00048625 0.00046221
-13.69065038 17.61852103 5.07648841
0.00040044 -0.00132736 0.00129084
-13.64146068 20.59556418 5.41102588
0.00013708 0.00053479 0.00055224
-12.13345008 -4.52699758 0.63254982
-0.00004698 -0.00015914 -0.00082758
-9.82707661 -4.58219453 -1.23790548
0.00022324 -0.00034206 0.00006473
-6.05581082 -4.52775691 -0.49844150
-0.00040922 -0.00026856 0.00021873
-6.02194039 -3.67095942 -3.41090801
0.00001461 -0.00096913 -0.00026461
0.70835259 4.80318130 -1.84993388
0.00067731 -0.00062775 0.00007119
-1.25856028 6.18766334 -0.03486286
0.00177006 0.00059806 0.00063545
-8.08081867 -21.55226668 -20.23054252
-0.00104532 -0.00059455 0.00009580
-8.36083578 -20.46731563 -17.41648131
0.00006577 0.00031712 -0.00022542
1.93729439 8.97087092 -7.44893842
-0.00000991 0.00022999 -0.00020564
0.92016947 6.83987228 -5.60601903
-0.00054537 -0.00010924 -0.00005833
-2.87747501 14.38430683 10.32933466
0.00028132 0.00036428 -0.00170241
-2.86215610 15.81076136 12.58166207
-0.00083002 -0.00041445 0.00009764
-2.71138238 7.59782813 19.99222798
0.00051786 0.00075353 0.00078863
-5.35112132 9.16179074 19.48767313
0.00011502 0.00037389 -0.00019566