First atomset in PBE400 file s0010/md087.r
-13.81394178 2.80350791 8.49510561
0.00004587 -0.00034191 0.00006205
25.19166497 -1.36626548 1.24803718
0.00019843 -0.00041577 0.00018786
12.86970883 1.30533802 12.35356371
-0.00024566 0.00038338 0.00008645
-11.89714489 15.58031770 -9.16808569
0.00025946 0.00009347 -0.00020753
7.29805173 3.68082156 0.18113541
-0.00030710 0.00033617 -0.00003443
-0.12413205 10.34122781 -5.44446783
-0.00019846 0.00005968 0.00027227
-9.07735966 -1.18968719 0.04786345
-0.00019167 -0.00000644 0.00004774
-11.83015330 -4.71727197 2.79270064
0.00004107 -0.00023432 -0.00003606
-9.30378392 -1.94362628 -4.93082392
0.00022680 0.00000427 -0.00014521
-3.28538668 -4.71152658 28.41738245
-0.00035950 -0.00008012 -0.00004932
6.67141563 7.26864370 11.23871222
0.00026368 0.00014448 0.00008833
-27.92664486 -15.16501367 14.42850900
0.00018579 -0.00014806 -0.00003195
-0.43677800 -2.91398049 -5.71996307
-0.00018851 0.00021840 0.00021023
-3.37543038 10.74853524 -22.34165110
0.00017631 -0.00016891 0.00031507
-26.02283814 5.37227788 3.16306013
0.00037306 0.00000633 -0.00002047
12.88361392 3.48066973 0.72746943
0.00038968 -0.00015746 0.00004063
-2.66159276 1.10282295 -8.90360269
0.00028628 0.00013769 -0.00003682
6.83861133 -6.55228802 4.64688493
0.00005763 0.00003404 -0.00020598
0.46804501 5.71192914 -8.08648101
0.00003323 0.00036709 0.00007134
2.11187646 3.78152352 -3.55057198
0.00031585 0.00031116 0.00004352
24.38275675 14.94147097 -0.46431996
-0.00039269 -0.00027262 -0.00000680
30.13689062 -15.57205888 5.20799359
0.00011591 0.00006005 0.00002972
19.05975394 -3.04688743 0.03477315
-0.00004199 0.00016562 0.00014109
18.20913409 -15.69518473 -3.55594168
-0.00003891 -0.00038713 -0.00028027
5.09468203 12.98691462 2.28884660
-0.00003966 -0.00005557 -0.00019184
-23.17479293 -3.74640858 -12.07615490
-0.00001998 0.00010688 -0.00058299
8.22543984 -12.45445957 -8.82691047
0.00001539 0.00000207 0.00013116
-9.79691218 8.59413450 -24.55207703
-0.00049379 -0.00002521 0.00007381
-3.51217391 14.01531918 28.58262268
-0.00025894 -0.00004735 0.00011484
10.67546345 11.00485084 -20.55571410
-0.00022895 0.00007872 -0.00041576
-9.17490719 -6.49130855 9.99997040
-0.00000281 0.00032207 0.00042365
8.21432202 -6.35149066 -2.03932259
0.00005215 0.00021578 0.00005594
17.49094882 0.21873724 -13.53279818
-0.00007869 -0.00012036 -0.00006906
-12.63207936 -2.88776463 14.72368710
-0.00024527 0.00018122 -0.00015270
2.16496267 -3.22908833 6.27493840
-0.00028255 -0.00035843 -0.00003745
2.66441173 2.96726530 -18.80280275
0.00014389 -0.00036274 -0.00007379
-5.19792124 17.96862771 -6.29319550
0.00004726 0.00012732 0.00005904
-1.11381925 10.87554083 8.74590676
-0.00044643 -0.00025862 0.00014040
-20.16459188 -5.53495302 -8.17133738
0.00009687 -0.00018676 0.00013421
-2.39427547 2.30085519 -1.22875364
-0.00029151 -0.00021168 0.00049085
1.96323049 -15.99056948 -13.60439037
0.00002515 0.00008611 0.00020123
4.83367418 23.87140614 9.48302304
-0.00039519 0.00017238 0.00017048
-25.28869251 -10.86170445 -9.65423487
-0.00022201 -0.00007426 0.00003747
4.97402471 -8.84667692 -4.81280088
-0.00007892 0.00000314 -0.00005597
-8.05279746 -10.44997577 -6.27827127
-0.00010257 -0.00002887 -0.00005452
5.08346817 2.80058712 14.84997494
0.00000270 -0.00014282 0.00005336
9.42229193 -9.34127872 -14.44458180
0.00029499 -0.00010984 0.00022280
-6.11015658 -13.49915156 -14.30034837
0.00008387 0.00003234 -0.00002975
6.46052332 21.42776639 -6.44552211
0.00037612 -0.00036976 0.00002596
9.29360125 30.75070649 -4.30052863
-0.00008888 0.00007491 0.00005144
6.75567454 -1.52495328 -1.34376596
-0.00007049 -0.00002952 -0.00014413
-10.96714018 -18.10263558 15.05886410
-0.00001353 -0.00008804 0.00003898
12.19446223 -8.74393963 -0.23953445
0.00027737 0.00025939 0.00021901
-5.75866910 -18.66077465 -16.15546062
-0.00008095 0.00002744 -0.00012339
-7.79413469 -3.33162806 6.21951319
-0.00005733 -0.00025526 -0.00006470
-6.07581617 2.26427327 17.85188567
-0.00000100 -0.00000066 0.00019905
-9.93899651 2.48705914 5.71984548
0.00018096 0.00049261 -0.00036868
13.53317059 10.27339971 13.19398527
0.00014870 0.00001850 -0.00032746
-12.60116591 7.42660978 8.38843516
0.00020644 -0.00032324 -0.00016347
-3.47833534 -5.89134426 -10.58726856
0.00004212 0.00000794 0.00027011
28.68708327 -14.52004993 -0.89209238
-0.00028725 -0.00032441 -0.00017631
2.08151322 8.74312422 3.28035253
-0.00015912 -0.00008526 0.00044596
-9.97647958 -11.62674655 6.80624669
0.00027867 0.00034071 -0.00015712
17.25049862 15.22666625 -1.45180448
0.00010586 0.00005087 0.00023589
-12.83371030 2.34449642 10.00608749
0.00098271 0.00087717 -0.00088972
-12.74061396 1.97959540 7.26517710
-0.00004199 -0.00016093 -0.00023536
24.43430062 -2.67969495 2.35085073
-0.00017660 0.00026223 -0.00004856
25.58960595 -0.15413062 2.64523367
0.00054882 0.00137935 0.00016248
12.83835635 2.92740536 13.47794320
0.00027254 0.00022259 -0.00008649
11.73449736 -0.06179091 13.05029009
-0.00090846 -0.00026412 -0.00031473
-12.27039956 17.30235913 -8.77767458
0.00070613 -0.00024007 -0.00047307
-10.74263866 14.68196810 -7.83040621
0.00112193 0.00110322 0.00032408
7.09154944 4.93197516 -1.20139350
0.00067914 0.00048149 0.00047974
9.19160953 3.58301476 0.40877047
0.00039041 0.00049128 0.00024218
-1.44432951 10.00231865 -4.19534871
0.00009346 -0.00054462 -0.00064240
1.27979970 11.20576102 -4.58649522
0.00003944 -0.00027523 0.00078175
-10.19950732 -2.35551543 1.05149848
-0.00000292 -0.00028270 0.00100052
-9.48954773 0.56387335 0.27187405
0.00095553 0.00011811 0.00041215
-11.32639984 -6.23842777 1.75805507
-0.00081266 0.00033392 0.00067045
-10.79440950 -4.27749905 4.11769509
0.00055980 0.00029199 -0.00115639
-8.16366643 -0.46253969 -5.14103746
0.00018800 0.00051547 -0.00035875
-9.49922438 -1.96344381 -3.13312251
0.00050979 -0.00051989 -0.00006350
-1.78053427 -4.18310304 29.23994347
0.00054704 -0.00008336 0.00002415
-3.17834090 -7.03020447 28.43022158
0.00041997 -0.00081468 -0.00099245
8.54586402 7.18017145 10.62875902
0.00046305 0.00081035 0.00005787
6.34352232 6.01444420 12.50800021
0.00048925 -0.00044294 -0.00037960
-26.70641651 -13.68152890 14.24534255
0.00067249 -0.00052540 0.00124858
-29.08862259 -14.99783744 13.08419322
-0.00049631 -0.00007651 0.00069383
0.15373451 -1.71852415 -4.49603924
-0.00015106 -0.00031750 -0.00068826
-1.90552894 -3.94609428 -5.03819556
0.00022581 0.00081167 0.00065106
-4.03592009 9.00676856 -22.28179780
-0.00083630 -0.00070232 -0.00064895
-4.38964483 11.76683269 -23.52767095
-0.00099936 0.00039013 -0.00026761
-26.12775473 4.29539271 1.52758432
0.00028908 0.00048951 0.00014302
-24.37768318 6.41784419 3.17471247
0.00082907 -0.00070801 0.00001223
13.25307882 3.74853716 2.60572985
0.00120293 0.00047971 -0.00029561
13.20940245 5.16414793 -0.10060578
-0.00041615 0.00056208 -0.00044223
-3.10836725 0.84693872 -10.74002724
0.00071422 0.00082481 -0.00037883
-2.29647550 -0.44363472 -8.20681740
0.00188342 0.00078907 -0.00078533
8.53752100 -5.60729717 4.12001882
0.00028381 0.00054043 0.00007878
7.32743746 -7.22514090 6.37913117
-0.00041806 0.00020745 -0.00006232
-0.18833204 7.39054476 -8.11801882
0.00047855 -0.00040772 0.00004961
-0.98983716 4.81428214 -8.69318529
-0.00007566 -0.00044453 0.00031069
0.63194748 3.99231487 -4.71325099
0.00023791 -0.00047639 -0.00075814
2.87183875 5.39734803 -3.49529455
-0.00006534 -0.00069478 -0.00010011
22.81822656 14.12692618 0.21296149
0.00019294 -0.00021371 -0.00092553
25.90366845 14.14584487 0.33159007
0.00012589 0.00035687 -0.00118573
31.54332248 -15.88759142 6.36357120
-0.00048076 -0.00077319 -0.00045197
30.90153413 -16.27422780 3.65460661
-0.00041278 -0.00073569 0.00008382
19.55568214 -3.52241884 1.68101090
0.00008528 -0.00048511 0.00039020
17.49322150 -2.03833584 0.09384657
-0.00070878 0.00155334 -0.00027053
18.17269362 -17.47721060 -3.47981491
0.00029847 0.00044151 -0.00094139
17.68098721 -15.58661243 -5.34742203
0.00068279 -0.00017119 0.00011904
5.71464104 14.38660260 3.27497872
-0.00058727 0.00049636 -0.00032567
4.12380762 11.85886465 3.42111210
-0.00078530 -0.00066677 0.00010738
-21.91110626 -4.69160658 -11.10663432
0.00049191 -0.00074841 0.00157241
-22.70221619 -4.17023973 -13.90921064
-0.00046116 0.00089039 0.00111348
6.86047431 -11.64818284 -7.76089339
-0.00021459 -0.00087307 0.00009582
7.18167848 -13.63210211 -9.87929599
0.00013845 0.00044203 0.00012991
-10.25146977 9.72307226 -23.18933824
0.00072840 -0.00122179 -0.00042805
-7.97955423 8.89216824 -24.92236889
0.00003858 0.00043607 -0.00064928
-2.75990928 13.10269679 30.01471829
-0.00004454 -0.00013583 0.00001706
-2.72081784 12.83834183 27.23183491
-0.00120137 0.00066966 0.00008779
11.66795090 10.97412699 -19.02958780
-0.00076156 0.00085479 -0.00010852
8.89162522 10.61181262 -20.05773802
-0.00073382 -0.00043195 0.00001664
-10.01037477 -7.19029625 11.56184975
0.00054179 -0.00125909 0.00021168
-8.32895619 -7.97102800 9.19755128
-0.00003241 0.00050346 -0.00095323
8.23175692 -4.46718135 -2.11420869
0.00031640 -0.00024318 -0.00005230
9.90794397 -7.00586772 -1.84416968
0.00052080 0.00091279 -0.00032149
17.24985147 -1.29588169 -14.63899637
-0.00007224 0.00063066 -0.00002102
15.70780683 0.57919921 -12.58381432
0.00018703 0.00009698 -0.00141742
-14.19581548 -2.63807799 15.81430767
-0.00137526 -0.00036672 -0.00003225
-11.22205539 -2.57749628 15.89923548
0.00043298 -0.00053337 -0.00024554
3.26644425 -4.27553134 5.26525731
-0.00058542 -0.00026994 0.00083845
3.40843462 -2.02361000 7.35983435
0.00058254 -0.00020680 -0.00023213
3.36150991 2.95964350 -17.10426188
0.00030814 -0.00046920 0.00067054
3.78020417 3.90277801 -19.89575556
-0.00015550 0.00038739 -0.00023756
-6.44784641 19.32646148 -6.12889823
-0.00116451 0.00024974 0.00064048
-4.51107848 18.00549431 -7.98475754
-0.00048921 0.00019501 -0.00056989
-0.82279808 11.39942302 10.57214252
-0.00097515 -0.00008594 0.00037354
0.10009863 9.64892114 8.26784832
0.00045915 0.00026712 0.00002182
-19.40271188 -6.90823492 -7.07023074
-0.00007948 -0.00022586 -0.00014470
-21.16305958 -4.60825362 -6.91085093
0.00016976 0.00054729 -0.00022903
-2.56323092 0.70999493 -0.21834466
-0.00015196 -0.00036171 -0.00020111
-0.57159139 2.14537075 -1.80503985
-0.00051340 -0.00037996 0.00040321
1.92949059 -17.80080345 -13.89078688
-0.00020832 -0.00083583 0.00014783
3.87997392 -15.60080032 -13.36235025
0.00030805 0.00066322 -0.00090087
4.04524989 24.39068517 11.12980317
-0.00034196 0.00059937 -0.00117797
6.52144062 24.54503216 9.33674008
-0.00078197 -0.00006808 0.00047475
-24.54486707 -11.27796723 -7.87743152
-0.00037659 -0.00037065 0.00080002
-25.65194998 -8.94507324 -9.63594118
0.00006863 -0.00098746 -0.00049552
3.29269829 -8.48471787 -3.98497554
0.00076311 -0.00155284 -0.00055388
6.19636135 -7.90370026 -3.66998561
0.00095429 -0.00034243 -0.00016999
-6.99142360 -8.99990421 -6.79868386
-0.00053152 -0.00019041 0.00003410
-7.39685614 -11.73505103 -7.20053203
-0.00069833 0.00038698 0.00029177
3.59250464 3.64696739 15.51850245
0.00085841 0.00129541 -0.00016032
5.36860389 1.17125479 15.73547383
0.00056475 0.00026002 -0.00077365
9.81178457 -8.52081004 -12.85966452
0.00022810 0.00045354 0.00040505
8.13573052 -10.63600387 -14.15853558
0.00032877 0.00025573 0.00025486
-4.20880957 -13.32317605 -14.37209318
0.00038785 -0.00008487 0.00074285
-6.34144471 -15.40868918 -14.77568272
-0.00009563 0.00161297 -0.00022018
6.42860340 21.66442045 -4.54670788
0.00050537 -0.00055817 -0.00013000
5.32854059 20.07033815 -7.14992121
0.00050001 -0.00020614 0.00059971
11.01312230 31.02690240 -3.69457348
-0.00005818 0.00010993 -0.00010810
8.80738229 32.00554856 -5.48783515
-0.00037806 0.00022007 0.00033240
6.80678649 0.37946606 -1.52584712
0.00031323 0.00031953 -0.00031948
5.15663501 -1.91955987 -0.35550979
0.00087445 -0.00033053 -0.00040406
-12.48828590 -17.80785502 16.09858299
-0.00000473 0.00072270 -0.00038875
-10.27047701 -16.41768605 14.57856795
-0.00058168 -0.00096707 -0.00038859
14.05696307 -8.84512405 -0.52606136
-0.00108507 0.00030286 -0.00049743
11.49617587 -10.18223728 1.00530959
0.00019970 0.00060944 0.00014612
-5.52712855 -20.28724977 -15.33689881
0.00084597 0.00026802 -0.00071550
-4.29288842 -18.20839631 -17.20957934
-0.00045464 0.00065273 -0.00029135
-8.37813006 -4.12569933 7.76841356
0.00023116 -0.00024216 0.00053491
-6.00351762 -3.95716356 6.06328095
0.00021161 0.00032713 -0.00020549
-5.04548179 1.80689313 16.36288555
-0.00031184 -0.00031989 -0.00085716
-4.64020661 2.37688295 18.96188251
-0.00002425 0.00019896 0.00035265
-8.51233228 3.51432863 6.43041573
-0.00085848 0.00112450 0.00004645
-9.06719630 0.94324436 5.06973198
0.00053526 0.00003711 0.00010888
11.89638411 10.67827228 14.09574598
0.00031492 0.00052551 0.00042318
12.94333293 10.26231143 11.34269586
-0.00109884 -0.00016769 -0.00075127
-11.20070802 8.53060940 7.47218285
-0.00018945 0.00017484 0.00017908
-12.20271326 5.65633587 8.28183180
-0.00004287 0.00001799 -0.00057982
-1.84594810 -4.92477481 -11.09833536
-0.00004931 -0.00013996 0.00077271
-4.98978329 -5.89524516 -11.64273253
-0.00108463 -0.00033773 0.00010751
28.78105465 -12.86624672 -0.12380097
-0.00040124 -0.00012637 0.00073332
29.87639526 -14.52105469 -2.26715957
-0.00056183 -0.00049901 -0.00056410
3.42739740 7.77449297 4.21945491
0.00038612 -0.00000522 -0.00005651
2.45613934 8.21786246 1.50616928
0.00007512 0.00016094 0.00012317
-11.12421277 -10.65523460 8.02049433
0.00000811 0.00029583 0.00067375
-8.41272129 -12.27851808 7.84508881
0.00035468 -0.00005977 -0.00095318
17.92049818 16.84845070 -0.63777890
0.00032627 -0.00021349 0.00028361
17.64103559 15.68743190 -3.23716501
-0.00015227 -0.00011112 -0.00024897