First atomset in PBE400 file s0025/md087.r
-5.73147028 -1.02417781 -16.86445197
0.00014170 0.00028295 0.00040765
7.58082157 13.71324841 5.43787472
0.00008759 0.00009636 0.00023554
-16.15419292 -0.71546830 24.42439356
0.00022568 0.00001536 -0.00027469
8.49959306 19.13227745 4.20393620
-0.00016220 -0.00012602 0.00027923
-12.65439284 -22.94211157 10.13814011
0.00013204 -0.00028087 0.00033370
11.59236874 -12.20028442 15.63546979
0.00010608 0.00017404 0.00022085
-1.76580784 2.34298646 5.52758187
-0.00039150 -0.00007059 0.00010146
15.99912145 -2.90812513 -7.12427268
-0.00025893 -0.00000893 -0.00019248
-12.72568794 3.55694198 14.50413187
0.00005647 0.00017708 -0.00034486
-4.54201255 -6.23749779 3.93959539
0.00006658 -0.00017788 0.00015985
-9.27245950 3.03741607 -17.99557238
0.00008175 -0.00011686 -0.00013956
-17.62491293 4.69500689 33.28632229
0.00034070 0.00003362 0.00014794
4.29024220 11.85646189 -27.55079886
-0.00044682 0.00011667 0.00004199
3.75325040 -3.19107384 -1.64053743
0.00016727 -0.00016751 0.00000071
-11.57098127 -15.52923276 -0.07921682
0.00011195 0.00009077 0.00018014
25.09367560 -1.46475075 3.71585146
0.00009222 0.00017707 0.00033195
20.72454953 -19.17582851 -34.14341956
0.00015896 -0.00000023 -0.00001318
15.33948091 4.10489018 0.47516377
-0.00017941 -0.00015279 -0.00002240
-0.10456765 -28.50254049 7.09304093
-0.00046211 -0.00054397 0.00023084
9.08843641 -14.07702341 -15.62133789
0.00005515 -0.00033085 0.00001016
-1.95136721 -4.21432858 -11.80812529
-0.00017310 0.00017044 -0.00014940
3.95684094 1.64295330 -3.85814220
0.00021612 -0.00025666 -0.00010092
3.67719076 -14.52199769 -8.40597577
-0.00002184 0.00008273 0.00009970
-10.54462799 12.64865924 6.58828525
-0.00020963 -0.00016461 -0.00020703
20.97044421 21.41503124 0.99332813
0.00012174 0.00016761 0.00031047
1.68917071 8.01963052 2.75706354
0.00036331 0.00019315 0.00002701
-9.41923264 17.23033034 0.02956948
0.00012414 0.00019895 -0.00002123
4.89317611 -19.46451139 4.64573132
-0.00029565 0.00026010 -0.00042903
0.72826568 5.37642378 9.34674975
0.00013717 0.00013135 -0.00003792
-13.38335480 -17.78629793 4.20102620
0.00006810 0.00007530 0.00010395
-14.51434797 -3.47124686 -7.56393267
-0.00001991 -0.00036992 0.00000366
-11.09904145 -0.20040610 -5.97628243
0.00005603 0.00039363 0.00012298
15.95071699 -17.61362237 -14.06817976
0.00006925 -0.00032092 0.00067559
-5.35633136 -13.00057715 8.01214599
-0.00001479 0.00005747 -0.00036844
-8.26387659 -8.20798517 -7.51855641
-0.00005861 -0.00012557 -0.00019234
-19.95358077 -8.41535412 12.34743026
0.00010685 0.00015484 0.00002973
-4.12640275 -10.72915190 -5.01003310
-0.00006185 0.00012563 -0.00006011
12.30085141 0.09944062 -24.19937600
0.00043509 -0.00006233 0.00017423
7.35211474 -9.42829321 0.23162002
0.00054092 -0.00010113 0.00033109
23.22414949 35.38117155 14.21138486
0.00009975 -0.00006503 -0.00012070
6.60385396 28.34618983 -6.70650621
-0.00043329 0.00021171 0.00001229
-5.50637102 0.13408855 -11.38452403
-0.00020451 0.00002958 -0.00025215
-0.09096144 3.82053252 0.37463912
-0.00010654 0.00007707 -0.00031812
22.63303465 1.22824501 -5.84167972
0.00029473 0.00008301 -0.00034189
10.22520039 16.82229420 12.00067167
0.00019207 0.00013776 -0.00015703
20.01806268 -2.77046370 -3.71436355
-0.00032917 -0.00001440 -0.00013385
0.40218842 17.40688133 19.39232210
-0.00005122 0.00053836 -0.00033246
-18.74939158 -3.38288229 12.61919904
-0.00011964 -0.00009496 -0.00004171
1.05219203 -25.86628385 -8.11545960
0.00000204 -0.00024602 0.00026630
19.08736704 3.40025293 -2.30800887
0.00029644 0.00045410 -0.00016137
-3.86037283 14.08705172 0.15900869
-0.00016581 -0.00025031 0.00032108
-10.07281982 -3.35828550 -19.24283263
0.00016028 0.00004861 -0.00024475
-12.95582505 16.30517880 -3.79648890
-0.00020252 -0.00032808 -0.00026706
-28.99300199 -8.20789655 -11.64509750
-0.00008621 -0.00006127 0.00009747
-4.54509055 7.41881670 -6.11532300
0.00032189 0.00001525 -0.00000269
-17.00416558 22.08885604 -15.55592615
0.00013159 0.00002790 -0.00045422
-7.87744108 10.76364671 1.99860367
-0.00023138 0.00015279 0.00025761
8.88397934 9.60474037 -3.82404754
-0.00014327 -0.00002040 0.00003510
1.80145852 12.01917604 0.23183503
-0.00022258 0.00007652 0.00010582
14.41354206 -16.44145988 -9.43755108
0.00023310 -0.00038202 -0.00010327
2.65789017 -9.26580172 5.80271359
-0.00003697 -0.00011265 -0.00031125
13.81702534 -6.35189418 8.82304152
0.00023734 0.00034904 -0.00011323
23.11507155 10.33399891 7.84098019
-0.00008595 0.00024692 0.00004729
7.60132046 -11.68138500 12.14636731
-0.00015376 -0.00015817 0.00003178
-5.96769577 -2.83011166 -17.51433593
-0.00145467 -0.00010285 0.00001516
-7.36692929 -0.23805638 -17.35163065
-0.00066675 0.00017155 0.00053956
7.82594178 13.63840303 3.68147268
-0.00045412 -0.00056663 -0.00041121
5.76826425 14.23417768 5.46047924
-0.00054595 0.00053812 -0.00040237
-15.86379985 -1.64780233 25.95674871
-0.00035818 0.00144847 -0.00050119
-14.41795734 -0.21829126 23.92702198
0.00004340 -0.00049717 0.00013201
10.22050714 19.13967403 4.66867523
0.00047792 0.00019986 -0.00014236
7.82213856 17.53757299 4.71005792
0.00025420 0.00000381 0.00068997
-14.04575520 -23.96131820 9.81682744
-0.00022814 -0.00010889 0.00042688
-11.50273103 -23.68943444 8.92200340
0.00103842 0.00063970 0.00040627
12.51366509 -10.60401628 15.79092887
0.00081971 -0.00079957 -0.00050010
12.68819894 -13.64658081 15.04054228
-0.00042627 0.00036778 0.00031627
-0.65151931 0.83542431 5.34988848
-0.00145997 -0.00050484 0.00028240
-3.18861019 1.18558911 6.04188133
0.00023525 0.00069485 -0.00023824
16.80130665 -2.14159618 -8.70759191
-0.00141440 -0.00068830 -0.00106556
14.56013367 -1.82143715 -6.55442113
0.00015292 -0.00010243 0.00028796
-14.52265396 3.88629221 15.22497461
0.00031424 0.00072405 0.00054694
-12.84312368 2.65053487 12.90854170
-0.00155474 0.00098308 0.00126599
-3.10182773 -6.25887787 5.05428567
-0.00037096 -0.00070793 0.00032752
-4.00506583 -5.00061637 2.53204668
0.00029908 -0.00145029 -0.00042134
-8.34756319 3.46564753 -19.58920781
-0.00057719 -0.00007776 -0.00124009
-9.02704502 4.05484775 -16.50808247
-0.00007438 -0.00016375 -0.00006482
-19.46290418 5.11412019 33.35193753
0.00056151 0.00108279 -0.00097690
-16.55167088 6.03448914 33.76343369
0.00016288 -0.00067900 0.00010618
3.54379795 10.75317758 -28.77955820
-0.00032801 -0.00073723 -0.00000796
3.62588823 11.36502223 -25.83989558
0.00033415 -0.00039446 0.00005451
5.35691156 -2.84925832 -0.80585823
0.00069473 0.00134176 0.00039263
3.54646334 -1.48848018 -2.50086477
-0.00028373 -0.00070777 -0.00044546
-12.47491464 -14.64778131 -1.55143119
0.00000193 0.00014436 -0.00016615
-12.55707136 -16.16454901 1.42943355
-0.00010609 0.00006726 0.00009868
23.70753037 -1.67708885 2.22539590
-0.00086612 -0.00043923 0.00026509
26.73502853 -1.28599610 2.98505324
-0.00114759 0.00020812 -0.00091339
20.89292423 -20.14867084 -32.58864544
0.00029739 -0.00002605 -0.00003142
22.36205542 -18.84243319 -34.95850944
0.00063933 -0.00080742 -0.00073810
16.95532212 4.21876964 -0.60659291
-0.00054310 0.00085959 -0.00019311
14.46593936 5.70275569 0.42656062
-0.00049125 0.00058076 -0.00008534
-0.46072990 -28.15555965 8.94556378
-0.00022468 -0.00028736 0.00005468
0.23060349 -26.96216012 6.04795973
0.00064345 0.00001387 0.00101886
8.51232037 -12.62212520 -16.68720161
0.00079861 -0.00075617 -0.00102399
10.78943607 -13.34906530 -14.97722349
0.00063660 -0.00058630 0.00050308
-0.68358980 -3.86246970 -10.46786435
-0.00062047 -0.00069747 -0.00009860
-2.98472839 -2.73697585 -11.41209672
-0.00002412 0.00026210 0.00112343
3.87563920 2.47130025 -2.28035255
0.00052324 -0.00076580 0.00098292
2.30289488 2.15668697 -4.68856251
-0.00081816 0.00058727 -0.00059122
5.14228026 -13.77369302 -9.20049460
-0.00000614 0.00020934 -0.00053967
4.60673064 -16.09520689 -8.03583196
0.00031753 -0.00028181 0.00125285
-10.58062090 14.33277151 7.47351994
0.00043958 0.00020668 -0.00031026
-10.00645111 12.82287555 4.85798204
-0.00050003 -0.00061203 0.00054205
20.76161887 20.89365030 -0.96399217
-0.00008739 -0.00008156 0.00016688
19.52196617 22.53992828 0.90178154
-0.00040769 0.00126799 0.00014749
3.33045879 6.94975417 3.23342419
-0.00007662 0.00043375 0.00014027
1.00174916 8.31134374 4.51734766
0.00073516 0.00011794 -0.00037288
-8.97093407 15.46681295 0.01908994
0.00026587 0.00047719 -0.00026074
-10.96282319 17.08603036 -0.98972249
-0.00027055 0.00054209 0.00083975
5.64028119 -18.76182292 6.26741548
-0.00020934 0.00045729 0.00060142
6.37771193 -19.57750195 3.43171195
-0.00047111 -0.00039142 0.00158679
-0.22716432 4.52806984 7.93435484
-0.00073052 -0.00054476 -0.00074513
0.54994460 7.22091363 8.99195516
-0.00001792 -0.00120249 -0.00042534
-13.46972624 -16.68063326 5.67476334
-0.00046985 0.00053044 -0.00014550
-12.29103947 -19.13866353 4.57879856
-0.00031551 -0.00001131 -0.00056425
-13.56709187 -1.84905275 -7.77455645
0.00057504 0.00007845 0.00004992
-16.12778163 -3.26069401 -8.51865848
-0.00018810 -0.00057520 0.00142804
-11.22931100 1.60836015 -6.77974211
0.00064421 0.00000106 0.00045899
-10.91168860 -0.22876700 -4.15369174
-0.00006119 -0.00071540 -0.00026480
17.25449043 -18.98047074 -13.87052321
-0.00025198 -0.00068574 -0.00006377
15.44078399 -17.32320999 -12.29741521
0.00024282 0.00012739 0.00038334
-7.02446532 -12.56154459 7.40436302
-0.00110631 -0.00004614 -0.00097313
-5.78675681 -14.76829739 8.60681933
0.00024500 -0.00063242 0.00098523
-8.25760925 -6.36353030 -7.44318316
0.00088277 -0.00014067 0.00048633
-7.54999559 -8.44735855 -9.23819629
-0.00006087 -0.00129810 -0.00099581
-21.59807043 -9.25286775 13.14990564
-0.00005674 -0.00042334 -0.00112829
-18.53635622 -9.56674203 13.02586080
0.00041235 -0.00052872 -0.00020528
-4.10200691 -10.18485224 -3.12092602
0.00020911 -0.00045910 0.00005631
-5.34055733 -9.66897252 -5.76526659
-0.00031148 0.00039875 -0.00100372
13.05284784 1.68506408 -23.50385505
0.00088812 -0.00059255 -0.00043570
12.73929004 -1.15335989 -22.89812078
-0.00054788 -0.00057786 -0.00033701
8.07296793 -8.01886532 -0.75844586
0.00054207 0.00044612 -0.00019925
7.03085232 -10.75716648 -0.98676884
0.00015021 0.00058816 0.00061466
24.10450640 33.98867292 13.57735659
-0.00035781 0.00005320 -0.00018401
22.62232863 34.98808925 15.92722925
0.00023788 0.00067657 -0.00130539
7.46078147 29.60296940 -5.59131027
-0.00083789 0.00024729 0.00045714
5.83495418 26.96164216 -5.62339831
0.00006483 -0.00046709 -0.00061084
-4.16139170 1.65936241 -11.83077827
0.00022019 -0.00003561 -0.00024044
-5.68972002 -0.67324531 -12.95857007
0.00080968 0.00096805 0.00096877
-1.00899320 3.00383902 1.81954997
0.00032559 0.00037894 0.00016040
1.02998123 4.95335003 1.23120882
-0.00064866 -0.00026782 -0.00007442
21.53674218 0.74645422 -4.42630380
-0.00016146 -0.00012564 -0.00043799
23.02171108 -0.46199644 -6.77135260
0.00031581 -0.00051219 0.00010947
9.35020221 15.20146373 12.49410286
-0.00066068 -0.00021393 0.00051783
10.17033844 17.94692807 13.53574652
-0.00071149 0.00010114 0.00078387
18.63910889 -2.55568521 -4.90989549
-0.00076157 -0.00023566 -0.00064887
20.96892357 -4.35685419 -4.01161696
-0.00080605 0.00058077 -0.00021155
0.84403933 15.68438630 19.34531248
0.00167826 0.00019277 0.00121313
1.79188398 18.24782203 20.13976578
-0.00006827 0.00018937 -0.00072254
-18.94928475 -5.30869471 12.42431894
-0.00018248 0.00014945 -0.00052199
-18.69715519 -2.70619966 10.92152471
-0.00030363 0.00033625 -0.00080401
1.07370230 -27.51026667 -7.04819790
0.00091771 0.00019973 -0.00102271
2.81456229 -26.09644893 -8.91783893
-0.00000612 -0.00017275 -0.00041575
19.24986837 4.61570058 -3.67701446
0.00034207 -0.00029384 -0.00056145
20.73834866 3.68927598 -1.29820138
0.00025446 -0.00068805 0.00074981
-3.97869866 15.38496689 1.47839774
0.00078557 0.00080488 0.00034801
-4.91865134 12.77361081 0.97488377
0.00034532 0.00021664 0.00040283
-9.30666802 -4.28203690 -17.74167903
-0.00021621 -0.00033307 0.00024932
-9.68295606 -4.43455832 -20.69190555
-0.00103386 0.00080236 0.00004552
-12.16526365 15.16170070 -4.96790759
-0.00078030 -0.00041834 0.00041468
-13.29486974 17.89691165 -4.74927083
0.00075987 0.00058115 -0.00016638
-28.19164683 -9.69100651 -12.08042178
-0.00067401 -0.00001242 0.00045524
-27.55801916 -7.02769800 -10.97192613
0.00049246 0.00041874 -0.00044892
-4.26665238 9.20842503 -5.45047624
-0.00099259 0.00021250 -0.00010405
-3.58776818 7.51528605 -7.72889020
-0.00062802 -0.00049394 0.00055845
-17.40702843 23.68995288 -16.37381278
0.00067276 0.00055659 -0.00028297
-16.14573857 21.02089583 -16.90552973
-0.00069261 0.00030750 -0.00004320
-9.19005054 9.98648390 0.97542768
-0.00037711 -0.00067784 0.00021680
-7.86799482 9.87999569 3.59440895
0.00028324 -0.00040113 -0.00017168
9.88515234 10.24656207 -5.25372865
-0.00000980 -0.00053798 -0.00128654
7.03023958 10.48107791 -3.89721397
-0.00040129 -0.00013255 -0.00019228
0.29773765 12.82362041 -0.19220037
-0.00010642 -0.00061934 -0.00084551
1.45065688 10.39548007 0.81417543
-0.00060754 -0.00024462 -0.00009626
13.04103958 -17.48778992 -8.79560393
0.00030841 0.00019819 -0.00000163
15.86029630 -16.57090892 -8.29566499
0.00037576 0.00030541 0.00105189
1.71628915 -7.69389025 6.19041954
-0.00088547 0.00080033 0.00022668
2.36613228 -9.75267242 4.06792306
0.00069223 -0.00008758 0.00118952
12.34356869 -5.90526602 10.10859869
0.00065848 0.00036996 -0.00014608
15.47157162 -6.28300453 9.83927620
0.00045585 -0.00071288 0.00129843
21.37084753 10.79407535 7.44974700
0.00014353 0.00053982 0.00012499
24.26164294 11.74296584 7.56699955
0.00129453 -0.00050484 0.00034258
8.23125837 -12.40649606 10.42178317
0.00015776 0.00025860 0.00116025
9.06749412 -11.77576436 13.30571869
0.00044260 -0.00067702 -0.00046197