First atomset in PBE400 file s0011/md058.r
0.77610039 2.48950630 -20.28577057
0.00002533 0.00004509 -0.00019487
2.87846499 10.57510305 16.73181526
-0.00001160 0.00040739 -0.00035071
-40.14267513 6.60114070 5.67500394
0.00001028 0.00002812 -0.00004227
-5.24571802 -9.41377185 -2.45586489
0.00002109 0.00016096 -0.00009630
9.47596985 6.80373046 -4.91955154
-0.00028897 0.00009332 0.00011533
1.01094345 0.85833345 12.13989268
-0.00036037 0.00002403 0.00002404
-6.63842510 -9.41709148 -13.83409414
0.00031791 -0.00012128 -0.00010914
-10.79437195 7.87354348 -0.65878403
-0.00002066 -0.00002646 -0.00000904
19.30689539 -9.77825373 -8.08458405
-0.00007631 0.00018612 0.00008163
11.05068397 -15.29072030 12.00632707
0.00030235 0.00051475 0.00015138
5.80454716 11.90254871 0.57271700
0.00010189 0.00012594 -0.00021635
-4.53503020 -14.07610024 10.75147801
-0.00005641 -0.00001135 0.00018355
-28.39810847 -15.33201198 -19.38774753
-0.00030999 -0.00000744 -0.00009354
-4.90451917 17.59833558 1.29757744
-0.00029109 -0.00006701 -0.00009333
1.41378731 9.12779109 -0.81307620
-0.00016421 0.00002676 0.00000282
-0.85795556 3.01374037 -6.81423714
-0.00038184 0.00006247 0.00011528
2.32216157 15.31933047 -5.52189993
-0.00011953 0.00049534 -0.00018154
3.47379764 4.80265116 -4.09170756
-0.00021741 0.00005097 0.00039343
2.20068153 7.32980030 4.10208093
0.00004873 -0.00009911 -0.00018140
-13.18457788 -5.27408540 0.49499212
0.00000897 -0.00000817 -0.00036768
16.49470187 24.00937930 -29.49318757
0.00005841 0.00018127 -0.00028970
11.67560104 -2.37266960 -10.47261751
-0.00004510 -0.00022905 0.00012203
2.97318084 18.40647141 -9.31300452
-0.00002902 0.00013265 -0.00013599
-17.06246888 2.04315819 -8.77350886
0.00045560 -0.00003738 -0.00017512
3.97708900 -5.36929186 7.09449547
0.00000269 0.00012142 -0.00025548
-19.10297699 -3.39639001 -0.89622016
-0.00006637 -0.00003985 -0.00019387
-3.16545558 -15.79196568 -8.01837820
-0.00013670 0.00035676 0.00014570
8.44765096 -29.80879235 -8.81852387
0.00006316 0.00006322 -0.00037845
-7.99921215 5.40515296 -8.79482281
-0.00033528 0.00006992 0.00015482
-12.02735000 1.89972033 -6.04860578
-0.00004686 0.00029468 0.00018925
10.54420252 -0.96385735 8.07608615
-0.00006649 -0.00007603 0.00020315
-8.13329601 11.39501790 -21.63601647
0.00021705 0.00002305 0.00026678
-0.03127575 -6.42734766 -1.12238617
0.00015877 -0.00000196 -0.00000481
5.81842498 -2.42047365 17.54679684
-0.00002567 0.00001201 -0.00015800
-4.49488327 -20.88941133 3.02582489
0.00012158 0.00009373 0.00006528
-2.32126489 -1.12850027 -3.72721891
0.00014511 -0.00014567 0.00022130
28.58422699 1.35854389 0.23755928
0.00009027 -0.00004492 0.00003218
8.02369722 14.91940763 -3.04987031
0.00012129 0.00005885 0.00044014
2.78209778 -0.14304266 7.12479088
0.00008364 -0.00041502 -0.00016824
1.66663865 5.29444880 -14.17344078
-0.00026802 -0.00036379 -0.00029998
-13.08998417 4.68384545 2.41305957
0.00005783 -0.00002813 -0.00020146
-4.41664331 -5.97776127 -16.83997834
-0.00004447 0.00005622 -0.00003829
-3.13715818 8.97762449 21.04786709
-0.00027291 -0.00024369 0.00030867
16.60748421 -0.93182867 0.47262793
-0.00005178 -0.00006958 -0.00000208
5.47473342 -14.75739265 11.71450650
-0.00001131 0.00001842 -0.00004712
-8.41645510 7.27689225 8.47357058
-0.00038757 -0.00028809 0.00007738
16.69617669 -18.54276805 20.26531926
0.00007693 -0.00011852 0.00026738
29.19343036 -9.03337365 -12.92101188
0.00015923 0.00014446 -0.00017913
-9.25972301 -12.10304698 -8.58476318
-0.00006853 -0.00015886 0.00037943
-23.18731138 13.99544110 4.53362516
0.00006990 0.00015475 0.00006025
-11.15501250 13.81568157 6.47006450
-0.00029228 0.00014623 -0.00000762
9.02555384 -5.47188643 5.51993752
0.00027037 0.00020081 0.00028783
-15.72820798 11.77195578 5.85625322
-0.00037615 -0.00005163 -0.00012888
-2.80162613 -5.24250537 -7.74217527
0.00030718 -0.00020458 -0.00018816
13.71717569 2.53147866 29.26817843
-0.00013803 0.00009934 -0.00000988
-16.46954371 -21.15184847 33.04426522
-0.00007641 -0.00008506 0.00004096
-1.42643106 9.90949196 6.93070851
0.00014005 -0.00006196 -0.00010493
-6.67964585 0.95657486 -11.11916092
-0.00004031 -0.00011695 -0.00002122
-12.14208178 23.83890097 -0.97487495
0.00027822 0.00005825 -0.00016688
-3.09744941 -2.33063802 11.04259523
0.00026957 0.00024537 -0.00032705
11.65462442 -9.06252645 17.34665924
0.00010127 0.00014559 0.00011587
14.77157158 -5.00339252 -3.99875778
-0.00001064 0.00019050 -0.00006335
0.65213652 -9.40370883 -12.33916083
-0.00015275 0.00005705 -0.00009199
15.94430001 -5.88685490 -10.42302007
0.00007735 -0.00002336 0.00023830
2.00816159 2.09527491 -21.70046905
0.00068280 0.00027629 -0.00126225
1.44301602 1.58832160 -18.75913175
-0.00026722 0.00073319 -0.00045352
2.69148950 8.82152233 16.81541024
0.00145108 -0.00038278 0.00067795
4.75273057 10.77854111 16.44389654
0.00037600 -0.00114314 0.00010707
-39.13839265 5.48215704 4.44728262
-0.00097741 0.00147536 -0.00072273
-40.18572901 5.39755936 6.99956461
0.00037066 -0.00021008 -0.00048411
-5.24911077 -11.17953499 -2.04036257
0.00009536 -0.00058674 -0.00005540
-4.82915593 -9.57032826 -4.23324072
0.00018333 -0.00062234 0.00019986
10.42697585 7.65869653 -6.32059364
-0.00021760 0.00024518 -0.00059609
10.09400791 7.66774328 -3.26256405
-0.00026348 -0.00012688 0.00108588
-0.81382589 0.33395613 11.82755466
-0.00055450 -0.00079070 0.00057272
1.49064522 2.60988349 11.55929080
-0.00037476 -0.00016121 0.00013003
-6.00739866 -11.16753927 -13.21981322
-0.00068796 -0.00057935 0.00011721
-6.71527971 -8.24964389 -12.35301028
-0.00075254 -0.00010025 0.00054613
-11.63438241 7.41959137 0.99583546
0.00060545 -0.00009076 0.00003293
-9.60827095 6.57664177 -1.19818428
0.00062597 -0.00011515 -0.00022589
20.64036764 -8.45754305 -8.16131845
-0.00016429 0.00036336 -0.00024985
20.09143639 -11.45162694 -8.12165260
-0.00002718 0.00103508 0.00065882
11.97150920 -13.74163189 12.54721356
0.00022727 0.00017774 0.00054274
11.99041569 -15.83128283 10.35853354
-0.00049753 0.00049387 0.00032125
4.09910936 11.39250022 0.54644661
-0.00020805 -0.00041742 -0.00049987
6.43122202 11.85289426 2.31923171
-0.00036663 -0.00068521 0.00029625
-4.08238630 -14.46058091 12.54518182
0.00073234 -0.00009699 -0.00033148
-6.14194720 -15.11004822 10.34145341
-0.00045627 0.00036578 0.00071532
-29.49482913 -14.10722674 -20.35876630
0.00026951 0.00004323 0.00051828
-26.89512791 -14.36153113 -18.87851210
0.00040968 0.00006579 0.00038472
-6.12710507 16.25760297 0.65525863
0.00103242 -0.00061599 0.00021631
-4.69146354 17.42893208 3.21894682
0.00061838 0.00082087 -0.00058555
1.63129501 8.69022252 0.99901384
-0.00041818 -0.00033746 -0.00003713
2.09328155 7.54582728 -1.86497809
0.00105914 0.00041640 0.00074358
-0.21739335 2.27068350 -8.32454424
0.00013735 0.00018509 -0.00091783
-1.05601683 1.66391008 -5.50565456
0.00049073 -0.00021911 0.00052134
2.48568747 16.25290623 -7.02165652
-0.00012148 0.00014851 0.00004799
2.44718976 13.51820885 -6.06151942
-0.00029671 -0.00064237 0.00032794
2.55788137 3.89264688 -5.42701633
-0.00089658 -0.00020885 -0.00007279
5.16739699 5.21785711 -4.92317092
0.00041941 -0.00111174 -0.00064772
1.09282389 5.63971084 4.07975296
0.00048817 -0.00027488 -0.00006253
3.80142744 6.61497821 4.40214277
-0.00009738 -0.00129474 0.00015743
-12.81078415 -3.86640316 -0.52483752
-0.00051734 0.00009927 0.00003665
-14.08919993 -6.45143133 -0.70475341
-0.00036891 0.00036485 0.00023218
16.27156844 22.24809374 -28.84384234
-0.00038301 -0.00120239 -0.00162811
16.79722217 23.95228930 -31.42227691
-0.00038050 -0.00026137 0.00004102
11.85910355 -0.95217102 -9.17834902
-0.00001067 0.00047808 0.00022903
10.53938348 -3.75266491 -10.09320101
0.00073054 -0.00004661 -0.00040754
2.64618105 18.33250731 -11.18012363
-0.00042277 0.00084331 -0.00000849
4.12747611 19.77961997 -8.67900685
-0.00051706 -0.00069625 -0.00020789
-17.33319236 0.44847004 -7.99332167
0.00033289 -0.00106187 0.00050406
-15.24186065 2.32992532 -8.23809016
-0.00014270 0.00064234 0.00028111
2.99625776 -6.88339115 6.44243455
-0.00006640 0.00027587 -0.00063626
5.69892397 -5.31339114 6.25827506
0.00143049 -0.00016503 0.00038600
-18.13247482 -4.20709099 0.42088799
-0.00020807 -0.00007338 -0.00070812
-20.76682873 -4.36773935 -0.87901917
0.00063578 -0.00068946 -0.00100931
-1.99995912 -17.28245492 -7.67291545
0.00063693 -0.00033164 0.00094108
-3.26822846 -15.26728176 -6.24608877
0.00107511 -0.00014889 0.00023590
7.47591256 -30.66456452 -10.24483087
0.00027964 -0.00027995 0.00040408
9.65356800 -30.96528244 -8.15743922
-0.00008391 0.00031540 0.00008936
-6.28468522 5.95926543 -8.39916168
-0.00061805 0.00068713 -0.00055965
-8.91920834 6.83727298 -9.57486212
0.00076633 -0.00028113 0.00041874
-10.13350413 2.15152089 -6.25533267
-0.00043692 0.00082193 0.00117301
-12.76494389 3.32809984 -5.49067089
0.00044773 0.00007956 -0.00063859
9.20053033 0.32548758 8.30821267
-0.00029684 0.00034097 0.00067256
11.10434214 -1.23098890 9.96864371
-0.00028370 -0.00017004 -0.00036108
-9.12401350 12.37138486 -20.35207854
0.00002363 -0.00085699 0.00062341
-9.32504098 10.39665497 -22.54013095
0.00004104 0.00000077 -0.00006868
0.40518418 -7.51189665 -2.72594358
0.00016083 -0.00121106 -0.00048728
-1.78119838 -6.82479560 -0.48134089
-0.00028205 0.00069290 0.00111288
6.58392640 -4.07786740 16.92039181
-0.00058761 -0.00032547 0.00093708
5.22725365 -2.94093294 19.30212389
0.00046800 0.00124885 0.00036932
-4.71705439 -19.08407285 3.40148368
-0.00062725 -0.00019831 0.00156295
-2.57462319 -21.05422845 2.89086168
0.00071582 -0.00038051 -0.00011745
-3.27736864 -0.17760643 -2.60108726
-0.00028616 0.00001429 -0.00110688
-1.34563363 -2.27691378 -2.46613340
-0.00014993 0.00035901 0.00058629
28.83295631 2.53115336 -1.14634483
0.00045361 -0.00009820 -0.00056452
28.70796874 -0.24909154 -0.50941030
-0.00140903 -0.00029433 0.00017289
7.30262870 13.85334195 -1.64314722
-0.00003584 -0.00107070 0.00029095
6.52619941 15.51959890 -3.95394047
0.00004319 -0.00000420 0.00024469
2.04529353 -0.02962852 8.85014601
-0.00102185 -0.00045451 0.00012348
3.07129135 -2.03168765 6.78824031
0.00095763 0.00038889 -0.00094397
3.36036915 5.97019525 -14.15623131
-0.00021648 0.00052120 0.00139030
1.00848535 5.46494319 -15.84733333
-0.00050521 0.00113257 0.00098263
-13.36808810 3.31771992 1.18410057
-0.00066258 0.00055554 -0.00052062
-11.77904405 3.69075103 3.42616811
-0.00027895 -0.00043741 -0.00021091
-2.64122500 -6.43300185 -17.19586929
-0.00020096 -0.00062844 0.00025929
-4.76090758 -7.52015798 -15.63619292
-0.00011001 -0.00061481 0.00040256
-4.01270561 7.36480126 21.28603321
-0.00030353 -0.00046939 0.00111331
-1.52107725 8.84586461 21.94745724
0.00096703 -0.00009678 0.00029091
17.58596912 0.31685812 1.41559990
-0.00041048 -0.00163578 0.00048304
16.69377623 -2.55441766 1.16743308
-0.00009502 -0.00150172 0.00019650
4.85513137 -13.15334870 10.98381134
0.00078369 0.00081816 0.00090381
7.34319645 -14.74500401 11.77104833
0.00010559 -0.00004106 0.00026672
-9.25564577 5.69004674 8.33712101
0.00120146 -0.00120762 0.00064125
-7.57048498 7.49125935 6.76608921
0.00003665 0.00032952 -0.00087669
16.13212941 -17.79912886 18.66431344
0.00097216 -0.00054267 -0.00000943
16.99667232 -20.26741144 19.81288629
-0.00042228 -0.00062334 -0.00009794
27.65618339 -8.32145594 -13.55941261
0.00021233 0.00000366 -0.00099999
30.10751442 -9.30217386 -14.46245970
0.00000602 0.00063170 -0.00023656
-9.98597018 -11.43639160 -7.01186608
0.00088988 0.00020570 -0.00146522
-7.88313615 -10.80084758 -9.05330328
0.00073920 0.00067985 0.00128398
-23.39415836 13.80904264 2.74881164
0.00103714 -0.00083684 0.00037233
-24.19505627 12.54658706 5.17203612
-0.00043855 0.00047211 0.00028422
-11.81025981 15.50184061 6.08625736
0.00053654 0.00092566 -0.00092513
-10.17479178 13.68021565 8.11034657
0.00089962 -0.00137810 -0.00019096
8.97297872 -5.36711875 3.67094808
-0.00089547 -0.00032591 -0.00060633
9.42341071 -3.83605721 6.39782750
-0.00077228 -0.00092056 -0.00043629
-13.90941359 12.23014637 6.31997515
0.00086853 0.00001985 0.00070858
-16.01529806 9.93594615 6.23486426
0.00056863 -0.00021044 -0.00156086
-3.18431594 -4.11450435 -6.34453093
0.00036973 0.00021292 -0.00096730
-0.97905768 -5.21437476 -8.07761960
0.00015000 0.00018316 0.00080823
12.33770409 1.57610878 29.80646098
0.00064606 -0.00071406 0.00092807
15.14575525 1.40268494 29.00187445
-0.00101402 0.00008886 -0.00044527
-16.92370946 -20.82101389 35.02483372
0.00028764 0.00005485 0.00040042
-17.80720854 -22.15740734 32.48469513
0.00100722 -0.00016096 0.00014451
-0.08276615 8.65361296 6.82240118
-0.00011542 -0.00048806 -0.00051847
-2.52758809 9.73903243 8.52247125
0.00051674 0.00009696 0.00035119
-6.55883908 2.81648327 -11.40106926
-0.00028818 0.00050389 0.00116223
-5.28248226 -0.11793300 -12.03694433
0.00009037 0.00068021 0.00007437
-10.42694712 23.66389901 -0.34541520
0.00119461 -0.00197203 -0.00018005
-11.90365443 23.92743700 -2.73516907
0.00069560 0.00111017 0.00048406
-3.78595159 -3.43579341 12.41057172
-0.00017989 -0.00008005 -0.00042734
-3.52020732 -3.28239343 9.39188378
0.00017439 -0.00036924 -0.00051073
10.47328974 -9.65297348 18.61879101
-0.00011669 -0.00089988 -0.00042042
12.62865586 -7.78577224 18.32912410
-0.00006708 -0.00023928 0.00088981
15.07820768 -3.54372184 -3.05653432
0.00024385 -0.00024631 0.00018653
15.59570006 -6.44927739 -3.19985321
0.00007146 -0.00036126 0.00013619
0.01324677 -10.25216651 -13.80631169
-0.00083690 -0.00022763 -0.00006002
1.18839000 -10.91531397 -11.48568988
-0.00007848 -0.00066939 -0.00069862
14.70496325 -4.37192024 -10.45516815
-0.00075463 0.00105539 -0.00031111
16.51936443 -5.58212029 -8.61825461
-0.00062887 -0.00166071 0.00066736