First atomset in PBE400 file s0021/md023.r
-6.57444177 -5.37693984 10.59759957
0.00019248 0.00028734 -0.00007742
0.20470663 4.60501616 -4.84119239
0.00009479 -0.00024967 0.00011378
-14.46909983 5.37188888 8.13171366
0.00000318 0.00002443 0.00029914
19.67406500 -10.64244577 -0.03737510
0.00009963 0.00002278 -0.00022704
-5.53985239 -12.38650656 5.37408953
-0.00014147 0.00022049 -0.00002953
5.93962710 22.00859579 20.22096083
0.00004585 0.00004053 -0.00014574
-12.26978782 -14.27639526 -21.41488326
0.00006486 -0.00011137 -0.00008885
7.55065178 18.20379624 14.62554009
0.00007107 -0.00006505 0.00001272
0.75612496 5.39515146 -10.02561620
-0.00001122 -0.00021729 -0.00030662
-1.95751843 -3.45123418 6.04133218
-0.00015528 0.00000888 -0.00040410
-7.13607924 -20.27188293 -10.77298748
-0.00023271 0.00017764 -0.00000548
1.53630813 10.67361604 -2.18845977
-0.00008382 0.00019625 0.00025694
-12.56118269 -7.62834222 5.10947736
0.00005117 -0.00015009 0.00023707
-3.78197906 -12.80204922 -13.19674004
-0.00030993 0.00013498 0.00000537
14.71208297 5.47772219 20.97543118
0.00032331 0.00018411 0.00023913
2.96586658 -20.90983321 9.33862843
0.00013881 -0.00010924 0.00035996
-1.61769849 8.00672305 0.61577981
-0.00009990 0.00022137 -0.00008124
11.85921347 -3.36572053 11.96063023
0.00013468 -0.00014021 -0.00020921
3.20411811 -4.32005247 8.53177560
0.00004205 -0.00004220 0.00028726
10.75451214 -0.23561075 -16.17842051
0.00031503 -0.00027188 -0.00015560
1.57623656 -5.67176931 -22.94798284
0.00053409 -0.00004476 0.00028699
-25.25790843 -2.88135139 -2.06556077
0.00002741 0.00017634 0.00047649
-11.42214275 0.81896562 14.93481476
-0.00049474 0.00018722 -0.00028760
-9.13446434 7.47517121 -13.17680482
-0.00005122 0.00010839 -0.00007993
-5.77036976 -12.97974280 -8.38287464
-0.00003330 0.00033187 -0.00040088
4.46801144 3.97576445 3.96471831
-0.00012884 0.00014288 -0.00007268
6.77743287 9.87781234 9.09303083
0.00016418 -0.00008207 -0.00010521
15.83494645 22.31025471 26.74457859
-0.00030960 -0.00003245 0.00015027
0.30201849 6.85982381 6.08393283
0.00022935 0.00011605 -0.00025206
3.60732787 9.82609309 13.34787649
-0.00017254 -0.00047313 0.00029913
-12.76335038 9.04747899 -4.47278330
0.00009757 -0.00049937 -0.00020400
5.06865956 -1.71516070 -11.14127875
-0.00010247 -0.00006674 0.00024789
15.29678413 17.60075116 4.98957022
0.00028936 -0.00022079 0.00015601
-6.34972816 6.49218184 1.99671010
-0.00017986 -0.00003248 -0.00034628
2.29643296 0.20752402 -7.05067724
0.00006253 -0.00034644 -0.00026386
-4.55501038 4.52719808 -16.37910772
-0.00044858 0.00018967 0.00022278
0.34586049 1.69125597 -0.87799022
-0.00004045 -0.00032097 -0.00002200
12.99142053 12.58491176 -7.73251811
-0.00004986 -0.00012979 -0.00012477
7.54816689 3.36144838 -7.99998294
-0.00029156 -0.00019863 -0.00023285
9.24362657 -5.24257840 -3.87287445
-0.00003428 -0.00019734 0.00008465
4.49990692 -1.41342650 1.74536298
0.00032762 0.00012854 -0.00002796
9.43106868 -9.93829927 -2.34390154
-0.00017292 -0.00004804 0.00008902
-9.01576632 12.95859195 -0.84892231
-0.00030425 -0.00015349 -0.00008874
-13.14075460 3.40656746 3.34200430
0.00005469 -0.00022072 0.00001165
1.92497549 -9.47764003 9.90669050
-0.00011123 -0.00006637 -0.00001351
16.96084764 -5.02957778 -4.09457851
-0.00018469 -0.00021285 0.00003209
3.51558051 14.73872515 14.64946323
-0.00001682 0.00013809 -0.00009754
-3.13168272 0.73840766 3.11430979
-0.00007610 0.00004868 0.00008638
-16.64282743 6.64400749 1.02861706
0.00013574 -0.00010639 -0.00010871
4.64297398 12.63645516 1.67255736
0.00006884 -0.00002507 0.00011625
-12.05784512 1.60464249 -2.80409405
0.00020825 -0.00018069 0.00008464
21.05229453 -24.88330134 -8.52281074
0.00000059 0.00005013 0.00001302
-9.91879344 -2.50666222 -0.97742174
-0.00007889 0.00021945 -0.00007982
9.68289236 -9.93769230 11.22001008
0.00003763 -0.00036984 0.00026079
-2.43381835 -8.14673633 -12.23261207
0.00012032 0.00034423 -0.00014502
2.91101445 34.58896511 6.10321202
0.00044740 -0.00014663 -0.00001337
-16.42395670 -3.49656458 5.74654730
0.00036319 0.00009821 -0.00001863
1.28219812 -8.24899398 -4.39250558
-0.00004079 0.00023363 -0.00000920
-3.76916070 -31.64954312 -7.38730724
0.00007041 -0.00001744 -0.00021467
-5.16719942 -17.85378501 -6.70633020
-0.00032544 0.00014983 -0.00006304
-1.82044076 -8.56361750 -18.84876221
-0.00009333 0.00005973 0.00018441
-2.24558506 0.50790811 10.29907499
0.00007456 0.00024975 -0.00007114
-10.06837126 12.13273686 7.84007871
-0.00015692 0.00002645 -0.00008538
4.09694128 -15.76348483 -5.09597812
-0.00004611 0.00044685 0.00030448
-6.73244450 -4.66273990 8.87345083
0.00039408 0.00012961 -0.00029970
-4.93870030 -6.22515938 10.78339553
-0.00041658 -0.00108850 0.00064959
1.31325075 3.85288281 -6.13634693
-0.00062705 -0.00063514 -0.00102264
0.41107116 3.51538865 -3.32260618
-0.00062628 0.00060771 -0.00003257
-15.08862507 4.90046996 6.42024586
0.00052960 -0.00018026 0.00039790
-12.78181082 5.95974936 7.75938644
0.00043046 0.00045905 0.00030887
20.10385195 -9.33966000 1.30227634
0.00007123 -0.00047909 -0.00030468
20.90267022 -11.92741030 0.13458755
-0.00011980 0.00003945 0.00104192
-5.33271572 -13.70987474 4.08255255
-0.00073538 -0.00007824 0.00029212
-7.34562186 -12.29858617 5.87229496
0.00029712 0.00013215 -0.00046099
7.09415028 20.48016266 20.00038361
0.00131787 -0.00102045 0.00026524
7.05646628 23.39229613 20.45153166
0.00045610 -0.00015496 -0.00016667
-10.78256659 -15.28439568 -21.35542627
-0.00067431 0.00043489 0.00015222
-11.76761885 -12.72019000 -22.21069707
0.00018012 0.00007464 0.00031214
6.03106803 17.00634345 15.12211449
-0.00050736 0.00013948 0.00001376
8.58071992 18.42798684 16.08210882
0.00129656 0.00010533 -0.00053598
1.55175897 4.50941315 -11.56123545
-0.00108164 -0.00021724 0.00070486
-0.97843021 5.68495090 -10.61601605
-0.00011720 0.00075795 0.00058060
-2.48321970 -1.97105321 4.92817085
0.00070813 0.00099939 -0.00019631
-1.43610357 -2.27636138 7.62899296
0.00036676 -0.00127764 0.00001661
-8.87543255 -20.64183650 -10.16977125
0.00056007 0.00023780 -0.00038695
-6.73629192 -22.04676359 -11.24333036
-0.00053483 -0.00030541 -0.00060050
0.16415213 9.57099500 -1.46962823
0.00119587 0.00000851 -0.00062107
2.61172009 9.68056692 -3.37140957
-0.00026187 -0.00055873 -0.00054067
-13.03603126 -9.33868924 5.68989955
-0.00077004 -0.00087962 0.00045215
-14.17028044 -6.76080456 5.56866775
-0.00129801 0.00057143 -0.00004981
-4.56406433 -13.19546203 -14.74859597
-0.00062738 -0.00046120 -0.00114035
-4.91391025 -13.08263742 -11.78644863
0.00025906 -0.00004514 -0.00016979
13.54666089 3.94731719 20.81102487
-0.00001510 -0.00099124 -0.00067636
15.69317162 5.71859836 19.47356897
-0.00031764 0.00056339 0.00079041
4.01743367 -22.20015766 9.86468405
-0.00083459 0.00045625 -0.00078388
3.45207617 -20.25830339 7.66442679
0.00009674 -0.00003938 -0.00029081
-3.53885544 7.51113751 0.80407881
0.00113835 0.00085471 -0.00036880
-0.85599955 7.57779357 2.16345246
-0.00134890 0.00032957 -0.00037158
10.42350887 -4.55690844 12.18619990
0.00055582 -0.00024228 -0.00076072
13.41398550 -4.32687673 11.77624376
-0.00077241 -0.00042674 -0.00005175
1.54648462 -3.64604538 7.64109172
0.00042391 -0.00004498 0.00044252
2.58868430 -6.10055351 8.90488162
0.00008554 0.00050064 -0.00090124
11.60225566 -1.35522773 -15.03427916
-0.00019120 -0.00053263 -0.00058064
9.79560356 1.03129126 -15.14572442
0.00006569 -0.00000005 -0.00010884
2.38540880 -4.13105412 -22.12113250
0.00020352 -0.00024623 -0.00062382
1.24453058 -6.67210928 -21.48303119
0.00014502 -0.00044034 -0.00008201
-24.44487093 -4.05770572 -0.81386717
-0.00018964 -0.00000766 -0.00011008
-24.17166639 -1.36861694 -1.64987763
-0.00049380 0.00067866 0.00048993
-12.92001022 1.89902026 14.81657726
-0.00081152 -0.00023732 -0.00117898
-11.86161961 -0.79688049 13.94117770
0.00025659 -0.00055904 0.00129331
-8.97818758 7.62402964 -11.32893886
0.00073975 0.00015800 0.00001332
-7.83582436 5.97496898 -13.32672706
-0.00000826 0.00051131 -0.00050828
-5.18542581 -14.71955980 -7.85020568
-0.00029589 0.00042416 0.00041537
-7.59040217 -13.08637309 -8.12091828
0.00065914 -0.00008094 0.00016298
4.81612445 2.31764426 3.40755711
-0.00038915 -0.00129368 0.00056649
5.44395614 5.34145507 3.11082398
0.00073088 0.00075408 -0.00009473
7.70274458 8.23329117 8.71463197
-0.00039673 0.00030185 -0.00002904
5.56062312 10.21743671 7.70457984
-0.00058922 0.00086717 -0.00016589
14.94266006 23.35631446 28.00998578
0.00037391 0.00068436 -0.00063301
16.20386216 20.63446175 27.71046755
-0.00110569 0.00015549 0.00050179
1.24522754 5.40119071 5.35837908
-0.00012223 -0.00023822 -0.00006938
1.32986255 8.41114421 6.24550985
0.00017141 0.00028169 -0.00012655
2.50919950 8.40669396 12.92273710
0.00025962 0.00068320 0.00000036
4.81002562 9.94484900 12.02080194
0.00008850 -0.00025338 0.00025615
-11.71619517 10.08556236 -5.54527114
-0.00056263 0.00069342 0.00034847
-11.79264625 7.91260328 -3.41778220
0.00070367 0.00022764 0.00011337
4.07948214 -2.68487443 -12.39907924
-0.00005801 0.00050458 0.00052991
6.24823900 -2.76607019 -10.05842733
0.00081164 0.00028719 -0.00008794
13.57790880 16.94628822 4.38419878
0.00000555 -0.00018532 -0.00094499
16.57742243 16.28069573 5.11904969
0.00011612 0.00024705 0.00079581
-6.08648044 5.26878911 3.48011890
-0.00157616 -0.00112338 0.00004809
-7.55927553 5.80799260 0.71581163
0.00009564 0.00023378 0.00018145
3.16961118 -0.36368286 -8.54392308
0.00082437 -0.00057263 0.00058275
2.79804997 -0.83431124 -5.57392667
0.00099196 0.00033666 0.00052749
-4.16507195 3.73296034 -14.78042950
0.00064983 0.00055889 0.00038206
-3.25976845 5.82248791 -16.63239631
-0.00112807 -0.00102867 0.00043620
-1.25854432 1.27281198 0.16877095
-0.00051643 -0.00091538 -0.00052706
1.31939791 2.54681838 0.39699865
-0.00026352 0.00099380 0.00017686
11.97354565 12.89580659 -9.25496133
0.00029676 -0.00018500 0.00027137
13.64744061 14.21547858 -7.33251656
0.00015313 0.00069718 0.00042818
7.75713233 4.52840884 -6.69043023
0.00094147 -0.00065923 0.00040327
5.84455570 2.53976789 -7.72106657
0.00010012 -0.00043333 -0.00052217
10.67247079 -4.45775093 -2.70418076
0.00097391 0.00003687 0.00057761
9.40928616 -6.93811717 -3.03807179
-0.00080609 -0.00019196 0.00018444
5.56133406 -1.40277273 0.22700794
0.00139335 -0.00046085 -0.00020106
5.48678018 -2.54201019 3.07986508
0.00005797 -0.00005644 0.00030531
11.25375922 -10.21157146 -2.05367503
-0.00043241 -0.00002422 -0.00106076
9.03097399 -11.69444677 -2.95019157
-0.00082509 -0.00082561 -0.00021601
-7.19352845 12.55348765 -0.41780594
0.00012878 0.00021016 0.00029249
-9.05501505 14.75243592 -0.28855951
0.00079063 0.00097053 -0.00060116
-13.82581722 3.19444633 1.70181504
-0.00084014 0.00028475 -0.00011477
-12.85442363 1.65263814 3.96338488
0.00037674 -0.00027010 0.00074505
3.11348024 -9.63548901 11.51656045
0.00040072 0.00014839 0.00054925
0.38583948 -8.77681018 10.74133633
0.00080988 0.00017683 0.00077170
18.59173424 -4.29353152 -3.39916877
0.00008516 0.00012726 -0.00010212
17.49411216 -6.78868447 -4.34117392
-0.00030659 -0.00112764 -0.00013644
3.61311316 12.76524122 14.47191390
-0.00045929 0.00155091 -0.00023026
2.82056573 15.13223357 16.28642415
-0.00032293 0.00013977 -0.00042958
-4.86195654 0.35760806 2.90077498
-0.00132475 0.00029289 0.00055004
-3.23213515 2.17963435 4.32194836
0.00058262 0.00109225 -0.00017777
-15.15335838 7.85328614 1.24353317
-0.00076985 -0.00103302 0.00032652
-17.33354884 7.13142175 -0.58384709
0.00009802 -0.00037933 0.00031468
5.97722432 13.78532875 1.02039464
0.00044525 -0.00012178 -0.00041853
3.49229050 12.28563427 0.35137981
-0.00062313 0.00059330 -0.00062911
-10.80641680 0.25356372 -2.28739739
-0.00099313 0.00109061 0.00022653
-12.38244584 1.47320072 -4.52917294
-0.00023049 0.00063857 0.00180291
22.38816826 -24.36979494 -7.21260019
-0.00045039 -0.00015965 -0.00081233
19.53201325 -25.53703269 -7.65288717
0.00105219 -0.00001436 -0.00018795
-9.55664276 -2.00738413 0.70858907
0.00006200 0.00079262 0.00003335
-8.50377011 -3.54777429 -1.72383926
-0.00045860 -0.00032992 0.00017012
8.49067362 -11.17449320 10.42064284
0.00043293 0.00058181 -0.00054645
8.34095751 -8.87138028 12.27422546
-0.00086190 -0.00027288 0.00027043
-2.67432040 -8.42972874 -10.44443261
-0.00051147 0.00066045 0.00047649
-2.84356626 -10.04324771 -12.68383354
0.00033570 0.00037706 -0.00034208
3.27476062 35.01159239 4.32307480
-0.00007983 -0.00028331 -0.00063455
2.34683526 35.97166646 7.29533774
0.00036022 -0.00047144 0.00056786
-17.79188185 -3.79533147 7.07780795
-0.00012054 -0.00010868 0.00024185
-15.23232507 -2.32122412 6.69753558
-0.00057021 0.00000037 -0.00112052
1.53762119 -6.98249123 -3.04831478
0.00032120 0.00084796 0.00068395
1.20144496 -9.95676014 -3.54270293
0.00077703 -0.00027714 -0.00015769
-2.24293763 -31.54852758 -6.33269860
0.00052910 -0.00024429 0.00059707
-4.34606941 -33.41509259 -7.31750895
0.00030264 0.00051370 0.00014920
-5.31780165 -18.98864815 -8.19131428
-0.00023122 -0.00012473 0.00055660
-3.33654450 -18.17312924 -6.55675405
-0.00031115 0.00048563 0.00154094
-2.88662012 -9.74929366 -18.01316078
0.00032698 0.00040644 -0.00020007
-2.07591609 -6.86147528 -17.95359699
-0.00049549 0.00071713 0.00008525
-2.47896133 0.13871580 12.05436817
0.00005131 -0.00087116 0.00015412
-0.51771415 1.30092713 10.10364144
0.00051483 0.00009718 -0.00040708
-10.69397977 13.70262208 8.75866014
0.00013876 0.00003460 0.00107186
-10.21215317 10.70430375 9.05133520
0.00105834 0.00084725 0.00024166
4.53467069 -14.91178695 -6.64479641
0.00058780 -0.00059591 -0.00100696
2.31915356 -16.61936086 -5.34016106
0.00037022 -0.00038941 -0.00005544