First atomset in PBE400 file s0031/md080.r
-11.86372339 11.88201577 4.12080984
0.00007026 0.00025110 -0.00021075
-6.89393979 2.64759828 -8.09469090
0.00009645 -0.00012093 -0.00007226
-1.79485811 -4.98598791 -0.12026824
0.00005080 -0.00041249 0.00033951
28.70185599 12.66275743 -9.21767832
-0.00003495 0.00006685 0.00012283
-1.52615310 11.81990828 10.37086483
0.00029573 0.00013446 0.00013289
-20.48390594 1.07436666 4.64539867
-0.00005758 -0.00039090 0.00021157
-3.87181180 18.18249230 -16.41685611
-0.00008072 0.00013618 -0.00011783
6.43286514 -15.85605821 13.34496143
-0.00001545 0.00005821 -0.00006257
-8.42866160 -4.10848768 -11.11710096
0.00011727 0.00006920 -0.00029262
11.40227928 5.06549764 6.62165443
0.00014972 -0.00004035 -0.00011570
-0.27527499 -2.88186963 -6.83709237
-0.00022561 -0.00034469 -0.00005019
1.28272927 11.78077623 -0.93297374
-0.00005831 0.00008747 -0.00009688
-4.82315845 12.05018256 6.50674976
-0.00030566 -0.00007340 0.00022761
-11.37211491 -10.04080118 11.12147721
0.00048008 0.00015258 0.00013476
2.19777143 5.68697068 -11.25529377
-0.00035724 0.00014963 -0.00000686
25.59405386 6.10373119 6.29482656
-0.00000620 -0.00008113 -0.00007428
-19.54628136 -6.41438545 -6.03991283
-0.00001826 0.00023338 0.00020610
3.51213549 -4.61248336 -1.29550320
0.00027055 0.00018136 -0.00001768
10.88780847 -2.46056497 0.73235151
0.00014997 -0.00002583 -0.00003673
-24.41062776 0.44975118 -21.97988905
-0.00030625 0.00026693 -0.00008809
6.22945741 25.72944464 -2.61789623
-0.00022390 0.00024022 -0.00000804
24.75077480 17.69490950 6.51239725
0.00011417 -0.00025732 -0.00006529
13.10862061 6.07791083 1.42599302
-0.00008457 0.00034587 0.00006395
20.94991531 -10.69382742 2.10010878
-0.00007573 0.00027004 0.00008989
-3.28515276 21.06791727 -12.52455549
0.00001422 -0.00019559 -0.00003020
-4.05496826 3.65614803 -19.84047069
-0.00015048 0.00016600 0.00031438
8.98566397 -6.05732505 -32.63033455
-0.00004037 -0.00050723 0.00014220
-20.50681271 7.56478489 1.39990312
0.00004214 -0.00020776 -0.00001446
3.04241399 -9.66401659 10.13327361
-0.00013271 -0.00013610 -0.00023808
-12.11074676 25.15874965 -12.97844284
0.00026783 0.00033709 -0.00005973
8.46058317 20.71608819 10.19469648
0.00074367 0.00007287 0.00003366
-6.32212473 7.34821862 -1.98185394
0.00012815 0.00005897 -0.00014272
14.21450797 9.58218138 -15.59836234
-0.00020422 -0.00015785 -0.00005247
-0.75115097 8.04610880 16.06727097
-0.00023172 -0.00006122 0.00046982
-16.52449640 23.75515413 15.99889365
-0.00058167 -0.00036087 0.00005518
6.29094510 -1.00090926 1.06363924
-0.00051492 -0.00015708 0.00012703
-19.62158779 -25.09887370 8.90767151
0.00022732 -0.00006220 -0.00014643
8.79803674 -9.37393749 -1.88247825
-0.00012882 0.00018854 0.00026291
6.54216590 -11.46802634 6.66758997
0.00029546 -0.00004609 -0.00019962
-16.19266684 7.22853865 8.12498406
-0.00026028 -0.00006433 -0.00005795
-21.62125632 3.72798454 -1.44091884
0.00004953 -0.00012786 -0.00011531
-4.14632005 -0.15594622 -4.78844428
0.00006233 -0.00013572 -0.00006249
-5.56959700 2.26104856 -12.75239124
0.00004351 -0.00000851 0.00003341
11.38857846 0.92465896 15.67156044
0.00000248 -0.00000608 0.00011545
7.91502056 -14.00067086 -24.70838429
-0.00040158 0.00013880 -0.00054822
2.60464373 0.51892290 13.37379120
0.00014263 -0.00005233 0.00019820
24.78263259 12.32552926 -6.10205197
0.00016550 -0.00032484 -0.00039280
-13.49340924 5.22280177 21.24677495
-0.00010865 -0.00002309 -0.00011481
-6.89444431 -26.75773652 -2.17331127
0.00027838 0.00002165 -0.00010118
16.48311654 12.93965288 -0.12959190
0.00003795 -0.00003582 0.00015792
-6.95594874 -3.28930154 26.50839614
0.00015618 -0.00009393 -0.00002850
12.21911994 -29.05194940 31.89924237
0.00015919 -0.00016587 0.00021089
11.51770791 -3.63864853 -4.89409243
0.00005211 -0.00020293 -0.00021626
14.38588826 -14.01821743 -6.03965369
0.00006892 0.00012623 0.00015498
15.48139990 -8.44835780 14.74458693
0.00000608 0.00053974 0.00028819
-2.39569655 -9.10362244 15.09275459
-0.00006306 -0.00006422 0.00011159
-10.79349460 -6.18384749 3.64180100
0.00005192 -0.00024290 0.00000589
-2.37898597 -18.45439588 19.65702765
-0.00034708 0.00016718 -0.00007786
10.69994293 6.28769209 -7.35732197
0.00015830 0.00025258 -0.00010170
27.88680569 -8.65914199 2.33613579
-0.00007261 0.00004711 0.00019539
-5.68439698 8.06769380 14.08016028
0.00006864 -0.00003312 0.00009983
-33.05281868 25.22046366 3.52626598
-0.00042321 -0.00009006 0.00016970
-2.69717661 -17.46249963 -14.97906472
-0.00016660 -0.00012102 -0.00014172
-10.34004107 -9.05591952 -3.99410334
0.00004185 0.00019638 -0.00000573
-11.10056581 13.49146044 3.57238098
-0.00051291 -0.00131069 -0.00039115
-12.56504398 11.02775386 2.57093454
-0.00003463 -0.00120411 -0.00017968
-8.68112824 2.34495529 -7.61423356
0.00034564 0.00063107 -0.00032098
-5.90428544 1.57853378 -6.84628973
0.00100948 0.00092149 0.00019423
-2.96762239 -4.36474902 -1.58879315
-0.00045975 -0.00005278 0.00020568
-0.02387452 -4.95973242 -0.66732176
0.00054875 -0.00173803 0.00013385
27.13082158 12.52450453 -8.13653835
0.00045167 0.00078022 -0.00018977
29.62020410 14.10431152 -8.48311499
0.00016538 0.00043911 0.00062339
-1.37899992 10.18601135 11.18092466
-0.00058224 0.00001825 -0.00011351
0.34234265 12.44140220 10.41685892
-0.00004524 0.00043920 -0.00103958
-20.70290881 3.03408493 4.81442973
0.00009020 -0.00060918 0.00009184
-21.89469449 0.57777799 3.39978937
-0.00056108 -0.00037392 0.00024872
-4.52546667 16.38665420 -16.12023595
-0.00043094 0.00023556 -0.00050191
-4.73198888 19.14387929 -17.71619342
0.00073711 -0.00039391 0.00076069
6.45977228 -14.06911170 13.63782274
-0.00038896 0.00055524 0.00022179
7.75616904 -16.41804300 14.63642961
0.00070012 0.00036272 0.00023469
-9.08391393 -2.50734308 -10.45321052
0.00033205 0.00009260 -0.00039892
-6.40375483 -3.77088388 -11.21815093
0.00060901 -0.00058726 -0.00007302
12.61672016 6.38234566 7.34015403
0.00012224 -0.00041632 -0.00114704
9.58128809 5.80335037 7.14283121
0.00011307 -0.00021390 -0.00011906
-1.37593608 -3.66208377 -8.09563107
-0.00062242 0.00131057 -0.00054574
0.63562088 -1.73812406 -7.92484793
0.00059110 -0.00046542 0.00048398
2.78532272 12.55856360 -0.01712660
0.00072325 0.00016930 -0.00153491
-0.31125685 12.25365183 0.10517838
-0.00020706 0.00023405 0.00006605
-3.70006174 12.07597804 8.05103661
0.00039430 0.00015591 -0.00033531
-6.21771779 11.10103968 7.30605913
0.00015144 0.00012199 -0.00044243
-10.01596465 -9.82282266 12.46725941
0.00183941 -0.00085319 0.00014321
-11.28003913 -8.63123762 10.00375418
0.00006136 -0.00125456 -0.00012735
3.96421874 6.25932185 -11.21239657
0.00001857 0.00096487 -0.00016370
1.30253268 6.45016596 -9.77950639
0.00057882 0.00047681 -0.00142973
24.28897851 6.94113522 7.14407266
-0.00001674 -0.00020509 -0.00117413
26.93282287 6.72857345 7.43915866
0.00036879 0.00014223 -0.00122505
-20.75265748 -7.81616938 -6.18681365
-0.00010065 0.00040663 0.00025631
-20.77833753 -5.08406186 -6.16011194
0.00036285 -0.00166553 0.00082500
4.24096183 -5.00098403 -2.97997415
0.00140293 -0.00058663 0.00024465
4.51989197 -3.41659713 -0.37774725
-0.00011476 0.00058326 0.00039477
12.13483885 -1.28156118 1.39770196
-0.00001474 -0.00005260 0.00099270
9.10716001 -1.88843062 1.26193834
-0.00094649 -0.00000780 -0.00000033
-24.79160868 -1.33461873 -22.59484176
0.00070742 0.00030382 -0.00008594
-25.96619273 1.09584060 -21.28759516
-0.00117006 0.00033240 0.00012424
4.47739786 26.27395545 -2.26519474
-0.00076522 0.00027424 0.00116665
7.33305737 27.23006354 -2.60436945
0.00075089 0.00049243 -0.00117436
22.96884392 18.29554430 6.14440502
-0.00045900 0.00067654 -0.00030127
25.32760059 16.92568240 4.98950964
-0.00072707 0.00027060 0.00057335
12.02139011 6.33988969 2.94533000
0.00130713 -0.00143209 -0.00136506
11.84778933 5.45394997 0.17279848
-0.00002167 0.00107885 0.00047786
21.16810277 -8.87361299 2.22191638
-0.00015846 -0.00055725 0.00054509
20.36383378 -11.38836498 3.73615494
-0.00002129 0.00084759 0.00081820
-3.28517166 19.96888030 -13.94469249
0.00071544 0.00087568 0.00046840
-4.12087007 22.64630150 -12.98473348
-0.00057990 0.00031247 -0.00041641
-5.77724852 2.90774191 -19.60275521
-0.00060989 0.00020323 0.00088354
-3.75344660 4.47648211 -18.21270072
0.00031036 0.00036402 -0.00095602
10.32209301 -7.24187674 -32.76705935
0.00037521 -0.00006802 -0.00098243
9.35960544 -4.73771955 -31.13323206
0.00013969 -0.00101361 -0.00059608
-21.35086523 9.10799976 0.93181174
0.00075163 -0.00002082 0.00027163
-20.82590645 7.10949219 3.25516440
-0.00020113 0.00000655 0.00045021
2.87048427 -7.97484840 9.28790113
0.00060434 0.00117082 0.00065834
4.12644795 -9.49296325 11.64261549
0.00029644 0.00050288 0.00062183
-12.07376756 26.07938877 -14.71269323
0.00004206 0.00048286 0.00011714
-13.68400684 24.11005895 -13.12300854
0.00009522 -0.00168290 -0.00068188
8.67758505 19.50230626 11.80066814
-0.00097221 0.00011007 0.00046410
6.60210217 20.75486027 9.78303361
0.00081091 -0.00011634 0.00046469
-7.14537882 7.23371390 -0.27313784
0.00024737 -0.00021428 0.00019664
-4.67575411 6.45105750 -1.99636597
-0.00000752 0.00055787 -0.00048521
13.26182105 10.40309246 -16.95118424
-0.00058191 0.00018029 0.00016004
13.40616754 10.16103654 -13.97275764
-0.00070245 -0.00076659 0.00002906
-1.17441579 6.75831306 17.39300226
-0.00024878 0.00127059 -0.00061902
0.22045003 9.48436341 16.76854572
0.00001869 -0.00004757 0.00004367
-16.82352432 24.31433695 17.72142615
0.00050529 -0.00031072 0.00039249
-17.91372394 24.30892848 14.83248188
0.00086680 -0.00079609 0.00125301
6.59680493 0.59034034 -0.18587789
-0.00062022 -0.00056846 -0.00041872
5.19169296 -0.38602720 2.47684008
0.00022970 0.00004834 0.00000973
-20.49263003 -26.49187441 8.01807460
-0.00067566 -0.00008479 -0.00109275
-19.74580574 -23.79599508 7.45569033
-0.00075425 0.00002829 0.00018174
10.54500362 -9.67985754 -2.27506260
0.00041972 0.00052691 -0.00060630
8.27555046 -8.02280206 -3.11978289
-0.00080697 -0.00019499 0.00073073
5.47449648 -10.45346596 7.92528025
0.00011512 0.00024825 0.00003980
8.12806057 -10.70388053 6.73727429
-0.00245344 0.00029582 0.00103662
-16.22934042 8.85961110 7.37822287
0.00073767 -0.00055261 -0.00125300
-16.29396243 7.51128225 9.91653610
0.00032852 -0.00041021 0.00042512
-21.40578327 5.37835595 -0.37068267
-0.00059886 -0.00096570 -0.00004405
-22.72527600 2.50665784 -0.45669868
0.00004420 -0.00039424 -0.00051046
-2.37119444 -0.88388321 -4.97532055
0.00030228 0.00013592 0.00038638
-5.17395226 -1.45973547 -3.85125561
-0.00003527 0.00044435 0.00007642
-7.23839706 1.95199622 -13.70494045
-0.00000633 0.00029608 0.00013007
-6.09697135 2.26822284 -10.93078161
0.00003126 -0.00141356 -0.00012410
11.37536327 1.35507053 13.85187487
0.00066289 -0.00048709 -0.00054407
9.62229216 0.82097176 16.18433069
0.00010207 0.00145016 -0.00011944
8.56839234 -12.29747184 -25.06804350
0.00072885 -0.00119347 0.00054366
6.88368320 -13.91451434 -23.12877014
-0.00094479 0.00044349 -0.00001491
1.93403969 2.16715453 12.83388783
0.00041602 -0.00004311 0.00000318
2.88006154 -0.44120694 11.77137289
0.00003197 0.00095514 -0.00111037
24.51140844 12.29055860 -4.14381505
-0.00044183 0.00001479 -0.00018803
23.16808528 13.16411398 -6.48880814
0.00030223 0.00099596 0.00091715
-13.09770519 5.44948835 19.39637680
0.00011129 0.00014567 -0.00018729
-14.35031156 6.89007051 21.67088412
-0.00034664 0.00083325 0.00058449
-7.39803694 -26.96726134 -0.34920495
0.00018239 -0.00038571 0.00117705
-8.07633070 -27.83545151 -3.07621159
0.00043650 0.00100438 -0.00019364
18.28174631 13.17940964 0.24539117
0.00023694 -0.00114184 -0.00006495
16.57660440 11.24277439 -1.02184813
-0.00000456 0.00036397 -0.00089349
-7.29934639 -1.53929183 26.86473661
-0.00007054 -0.00011724 -0.00044862
-8.47803898 -4.56678952 26.81048149
0.00066440 -0.00000050 0.00003198
10.59613215 -27.97461632 32.12097473
-0.00104389 0.00034933 0.00021517
13.66232719 -28.35269084 32.92598835
0.00025575 -0.00054804 0.00050889
11.78704936 -1.99969552 -5.65189907
0.00003970 0.00015775 -0.00036229
10.96402857 -3.32164514 -3.11059400
-0.00060685 -0.00014126 -0.00035256
15.26028889 -14.93570747 -4.48652613
0.00129267 -0.00003919 -0.00035161
15.79265709 -14.12528154 -7.40156041
-0.00124899 -0.00035460 0.00096266
15.33354034 -6.67631621 13.77449721
-0.00016318 0.00012120 -0.00030666
14.65995031 -8.08664398 16.48735814
0.00023210 -0.00001413 0.00071338
-4.30419311 -9.09928115 14.98863150
-0.00029510 -0.00013952 0.00019196
-1.85198017 -9.54615002 13.38663389
-0.00057996 0.00001474 -0.00113164
-11.76950806 -5.02964255 2.51355641
-0.00053236 0.00020610 0.00002438
-11.11289809 -5.87552724 5.43948817
0.00003918 0.00022061 0.00030355
-0.69156134 -18.56685209 20.68894881
-0.00026917 0.00032948 0.00087650
-2.92531805 -20.09806003 19.06883842
-0.00063111 -0.00006465 0.00019933
11.55974421 4.66862892 -7.41972160
0.00017388 0.00040550 -0.00013601
11.90015329 7.61418915 -6.82072016
0.00062768 0.00022172 0.00002201
29.31233817 -9.64024460 3.13436767
-0.00120733 -0.00059177 -0.00091368
28.54749896 -7.22986134 1.31618647
0.00041897 0.00045184 -0.00022866
-5.91435667 6.29335208 14.57466269
-0.00023697 0.00010526 0.00086282
-4.02288918 8.49169915 14.71072875
0.00057796 0.00087296 -0.00040226
-34.18232025 26.21903159 4.63880102
0.00011019 0.00044806 -0.00061949
-32.50799693 26.70859312 2.25979477
0.00054378 0.00024801 0.00064729
-3.86625750 -18.52509772 -14.05956475
0.00017238 0.00073650 0.00047748
-3.66291370 -16.06620084 -15.59139634
-0.00101300 -0.00075688 -0.00062931
-10.19250270 -10.81494519 -4.74611056
0.00166152 -0.00056951 -0.00028460
-9.22427105 -9.24683036 -2.53641495
0.00027850 0.00148956 0.00000341