First atomset in PBE400 file s0001/md039.r
13.95244517 11.35385602 -12.16637928
-0.00011873 -0.00021555 -0.00038171
32.56243513 9.98826459 12.01703854
0.00012557 -0.00014174 -0.00024704
-3.74818742 -7.09893124 -3.57580481
-0.00038013 0.00019338 0.00013454
-3.25286454 12.24075188 -6.20591893
-0.00010666 -0.00018095 0.00036487
0.02923472 -2.73885538 4.44936536
-0.00021670 0.00027312 -0.00039298
0.74811073 -9.62926151 -9.16814459
-0.00037759 -0.00024549 0.00011979
9.46976412 -0.79006108 -17.76091490
-0.00019371 0.00015779 -0.00016184
-8.03870787 -3.10565082 -10.23601574
0.00013526 -0.00042887 -0.00001036
-15.69670844 -10.25582280 -7.76256204
0.00007198 0.00015289 -0.00004212
25.84368890 -15.01175639 -8.31215287
-0.00015276 0.00001578 0.00004359
-15.27070954 15.20400533 23.01801261
0.00005798 -0.00028559 0.00043575
-11.58162636 -5.54420435 -17.47131864
0.00010176 0.00001773 0.00008309
12.43926227 7.13543636 -1.30383194
0.00013804 -0.00013527 -0.00003021
1.31369977 4.85748435 -12.53675655
0.00015203 -0.00023653 0.00007584
0.32510857 22.35861094 -0.19910260
-0.00016313 -0.00019693 0.00007388
-3.26390310 5.14764911 -1.28851403
0.00025671 -0.00012817 -0.00010187
15.41322154 11.24440745 16.24741283
-0.00061200 -0.00006880 -0.00026107
-10.96369452 -1.23796590 -3.45275546
0.00031361 0.00004254 0.00014011
2.24272770 4.99315799 -2.50426809
0.00014165 0.00000611 -0.00018710
-1.86291514 9.96983057 21.53120932
-0.00006981 -0.00017428 0.00003385
3.54887338 8.44415440 5.01332519
0.00015768 -0.00031217 0.00014093
-9.82186896 6.04565416 3.99727937
0.00013923 0.00032799 -0.00030442
-4.41001124 -2.71815250 6.93444068
-0.00018076 -0.00000507 0.00006418
-4.34173475 -22.37111164 26.49576737
-0.00015709 0.00015658 -0.00031421
10.58719748 -0.24977150 -8.18228575
0.00023469 0.00017741 0.00019525
0.67743061 16.05745080 2.53556102
-0.00002535 0.00007971 0.00002990
-6.89884259 -13.40640882 0.07368666
-0.00002636 -0.00017873 -0.00005015
3.30341480 13.48211227 -2.76828476
0.00014532 -0.00019190 -0.00002976
15.83237180 3.45406257 11.17190306
-0.00012934 0.00002109 -0.00033400
-11.08087735 0.77942071 1.89682472
0.00033218 0.00024844 -0.00009379
-5.23076912 -17.83085565 5.41265100
-0.00015253 0.00049626 -0.00011193
-7.59889774 -2.69176320 2.83110288
0.00011412 -0.00050383 -0.00007604
-14.90808489 9.49097060 -3.72979518
0.00003789 0.00031154 0.00007293
0.90754338 -5.30554698 -3.40503690
-0.00023831 -0.00022164 -0.00008598
3.67819156 -8.91936919 10.28737881
-0.00010938 0.00026821 0.00007543
-18.60522726 1.32656117 1.43274254
0.00006350 -0.00029795 -0.00001226
5.20975258 -1.31548176 -5.60302780
-0.00016569 0.00009731 -0.00000773
15.34392321 -17.40513423 15.63809265
-0.00031098 0.00023387 0.00013250
-2.95297295 -15.10597139 10.45795632
0.00019529 0.00025085 0.00014787
-1.92855800 -7.71298888 8.93730774
0.00004667 -0.00023142 0.00006677
10.33660030 -19.64660063 7.83403494
0.00034659 -0.00006543 0.00000924
-2.19299002 -13.82647083 4.05259325
0.00008640 0.00020287 0.00011347
-31.35318962 -5.08003576 -5.65818319
-0.00036624 0.00002377 -0.00003480
9.87548034 4.61496739 13.26417655
0.00008604 -0.00044762 -0.00006802
-10.48653587 -9.47627761 -26.58807833
0.00050995 0.00009298 0.00028673
9.76014733 13.25932680 4.20760841
-0.00021223 0.00009961 -0.00014284
-17.42161632 5.16222977 16.56197558
0.00011588 -0.00010837 -0.00014156
4.64030476 4.14563641 -16.17380223
-0.00016453 0.00004096 -0.00021899
4.47421576 13.55825784 5.22875876
0.00003278 0.00012248 0.00014881
-14.58578518 -5.41678835 -9.51219628
0.00008960 0.00008502 0.00013227
-6.81322479 -7.46143305 -22.41621660
0.00034514 0.00019021 0.00010090
12.79670429 16.61799274 -12.42508141
-0.00000946 0.00020386 0.00026616
-5.76764447 14.33847938 -17.78407893
0.00039836 0.00002306 -0.00007541
-3.00007979 0.33354939 18.16963918
-0.00026156 -0.00004640 -0.00016291
4.53507457 -3.18247693 11.56821219
0.00026248 0.00020318 -0.00000288
14.71199419 -12.94503112 -17.48138327
-0.00042787 -0.00023880 -0.00018073
7.71537434 -3.03781567 22.61967867
-0.00035530 0.00035848 -0.00011756
4.23919872 -0.78537249 -16.43575676
-0.00011587 0.00054974 0.00022687
-22.13034015 1.11464489 -8.38653532
0.00015178 0.00010615 0.00005564
5.67655303 6.94441385 0.45826908
-0.00009622 0.00014380 -0.00017456
0.30792248 -4.34004605 -8.09437012
0.00016599 -0.00004343 -0.00000342
15.00013244 3.09077073 -3.51681693
0.00005543 0.00004446 0.00030537
-3.22405082 -1.73420319 -11.20463711
0.00013673 -0.00014034 -0.00013731
-2.78164857 -20.72375733 9.66282095
0.00003860 0.00010416 -0.00007769
14.84539475 11.17933454 -13.84616575
-0.00017678 -0.00104598 -0.00015314
12.14189669 10.88817717 -12.18165468
0.00065298 0.00031873 -0.00009744
31.66604338 10.51257056 10.58981306
-0.00003372 -0.00026137 -0.00077984
32.42519648 11.27879034 13.28848226
0.00009931 0.00031514 -0.00002439
-4.35204525 -7.26773529 -1.75495935
0.00060267 0.00000002 0.00046928
-1.93594844 -6.17083158 -3.34030808
0.00026538 -0.00076677 -0.00068572
-3.40725599 13.84843406 -5.19300006
-0.00095922 0.00155494 -0.00065496
-5.06711528 11.82261860 -6.44521110
0.00009623 0.00061821 0.00119216
1.42686177 -1.96398704 5.77788815
-0.00013047 -0.00060059 0.00044789
-1.68498018 -2.43121125 5.27162674
0.00008038 0.00007158 -0.00013631
0.56852600 -9.36858134 -11.07364153
0.00064730 -0.00029249 0.00070239
-0.85118894 -10.48140355 -8.64431412
-0.00008559 -0.00025356 0.00027849
10.20895341 -2.54337507 -17.68722015
0.00007872 -0.00006256 0.00021707
7.66760500 -0.82458851 -17.12205960
0.00044301 -0.00025783 -0.00039000
-9.19992579 -1.68712855 -9.85722203
0.00086105 -0.00062898 -0.00107694
-8.27045585 -4.19929965 -8.79181225
0.00012373 -0.00093879 0.00005786
-17.49939469 -10.12641830 -8.15864987
-0.00000711 0.00037605 0.00055989
-15.17767024 -8.50170807 -7.83228026
0.00006849 0.00018504 0.00031316
24.97294462 -15.25321834 -6.73433186
-0.00058762 -0.00043506 0.00058891
25.33051159 -13.17700654 -8.66881633
0.00027826 0.00027156 -0.00124588
-16.71177615 14.44643483 21.98154439
-0.00046382 0.00004787 -0.00062631
-15.51520560 17.17083858 22.79994321
-0.00015558 -0.00085893 -0.00012211
-10.69726891 -5.80063645 -15.75275479
-0.00025401 0.00011545 0.00068410
-10.13994267 -5.26655452 -18.65350277
0.00076519 -0.00016623 -0.00007004
12.17822379 6.52349618 0.51577320
0.00009674 0.00106340 0.00087590
13.91926775 8.15144796 -0.74393564
0.00103521 0.00000912 0.00045638
2.66413314 4.86681093 -13.84635176
0.00110393 -0.00046749 0.00062257
1.51634667 6.61495342 -11.63324573
0.00006073 0.00045288 -0.00075224
2.11866217 22.86463481 -0.16237793
0.00090198 -0.00021037 0.00012587
-0.00232918 21.38811813 1.41815599
0.00016485 -0.00036708 0.00072611
-4.25122665 4.49917681 -2.69487730
0.00042325 0.00057339 0.00004832
-4.36918897 4.73755513 0.21116504
-0.00031103 -0.00027780 0.00051556
14.46703014 12.25060141 17.59702054
-0.00005155 -0.00011088 -0.00010620
14.37657626 11.62136588 14.71941070
-0.00007580 0.00057437 0.00017481
-10.01199008 -2.78398958 -3.96616524
-0.00250418 0.00126464 0.00021502
-12.31284254 -1.63494139 -2.25485159
0.00077768 -0.00087777 0.00002145
2.85100758 4.04139854 -3.94551523
-0.00024064 -0.00102696 -0.00002141
0.42676661 4.88685449 -2.09801125
0.00008704 -0.00080971 -0.00094162
-2.44499974 10.68013639 19.91398840
0.00029801 -0.00031836 0.00048592
-2.03591486 8.08959766 21.71209498
-0.00013688 0.00055497 0.00033770
4.11475086 7.98724430 3.32470582
-0.00081613 -0.00039436 0.00021822
3.98298615 10.23343223 5.03987114
0.00117262 -0.00036424 -0.00164452
-8.09638902 5.60992362 4.70763959
-0.00118502 -0.00050971 0.00057973
-10.96775420 5.65676639 5.44720161
-0.00111506 0.00003501 0.00030076
-4.05519550 -1.03669230 7.44133813
0.00031180 -0.00036242 0.00049237
-5.87186968 -2.72337082 5.98069994
-0.00074828 -0.00032341 -0.00030462
-2.54704794 -22.29578700 25.86857299
-0.00087176 -0.00043186 0.00072646
-4.77934157 -20.65372698 27.25289335
0.00105523 0.00040373 -0.00037051
10.63436387 1.40096953 -8.78053377
-0.00053367 0.00010719 -0.00075305
11.16138861 -0.28160651 -6.43320979
-0.00034400 0.00064022 -0.00126876
-0.51444914 14.64811082 3.22341078
-0.00023964 0.00124019 0.00033476
0.30658678 17.73944082 3.54777225
-0.00060117 0.00149923 -0.00053767
-7.14795315 -11.72450888 0.63229823
0.00053417 0.00056617 0.00111080
-5.20071309 -13.25147861 -0.65428267
0.00034763 0.00061958 0.00098392
3.42648770 13.16864642 -4.58903300
-0.00015488 0.00032574 0.00007675
2.26994346 15.17381883 -2.65782435
0.00004963 0.00030362 -0.00028688
15.78856815 4.42470885 12.73758057
-0.00088554 0.00004743 -0.00124557
14.84008659 4.20299030 9.81275069
0.00022642 -0.00007028 0.00016740
-12.64439150 0.40571863 2.82997144
-0.00042549 0.00063830 -0.00008374
-10.61526669 2.38733835 2.56916718
0.00019879 0.00024678 -0.00027075
-4.42724055 -18.37515341 7.12643399
-0.00016520 0.00059942 0.00131821
-4.43180824 -16.14132127 4.97944736
0.00068541 -0.00108331 -0.00174457
-8.91153185 -1.52020563 2.47288423
0.00008175 -0.00002565 0.00051313
-6.19855882 -1.39577465 2.96403022
0.00129224 -0.00041162 -0.00034178
-15.18639937 11.06356489 -4.48987982
0.00035997 0.00087796 -0.00017057
-13.29721072 9.10644554 -2.95080452
-0.00087730 -0.00079308 -0.00012469
0.53513235 -5.03620578 -5.32810754
0.00044893 -0.00029535 -0.00076537
0.51431059 -3.70874143 -2.55805576
0.00050796 -0.00034599 -0.00020696
4.07368719 -9.16553889 8.35990982
-0.00054380 0.00021749 -0.00044585
4.19853766 -7.35047367 11.14086560
-0.00026138 -0.00098470 -0.00007568
-17.86361048 3.12303935 1.33321916
-0.00018386 0.00030354 0.00008519
-18.48894867 0.93228896 3.22691939
0.00020739 -0.00012017 -0.00009610
4.06244730 -0.18582914 -6.60344819
0.00011942 -0.00056502 -0.00003072
6.89442092 -0.86674107 -6.31890173
0.00039703 0.00027387 0.00003776
15.57316483 -15.67130879 16.15620000
-0.00025788 0.00028593 -0.00042349
15.06890159 -18.49582641 17.16781496
-0.00021127 -0.00052694 -0.00097194
-2.90195515 -15.96279240 12.06907277
0.00008886 -0.00166413 0.00046021
-4.00311823 -13.69453031 10.83150845
-0.00058321 -0.00047307 0.00065554
-2.16949885 -5.93351260 9.48974609
0.00091524 -0.00007152 -0.00005134
-0.02093523 -7.74578543 9.06395135
-0.00045491 0.00062076 0.00024902
10.33006868 -21.53767964 7.48825751
0.00025153 0.00010617 -0.00006195
9.96741952 -19.36959871 9.72720326
-0.00078024 -0.00071940 -0.00058625
-1.89402323 -13.04528646 2.33751461
-0.00001454 -0.00034475 -0.00065808
-0.46245219 -14.59259215 4.23311686
-0.00014878 0.00094903 -0.00092161
-29.64563964 -5.81551813 -5.09389710
-0.00031100 -0.00045710 0.00124926
-32.79516914 -6.26456166 -5.36961919
0.00003285 0.00007814 0.00030293
8.24363587 4.56579522 14.21730218
-0.00188284 -0.00126524 0.00007520
11.17321525 5.49114721 14.24041655
-0.00041591 -0.00023871 0.00067265
-12.34828270 -9.44640159 -26.03798174
-0.00028279 0.00014152 0.00096450
-9.63202814 -8.46585135 -25.20940942
0.00051342 -0.00041780 0.00070308
10.32621060 14.88007278 5.04749421
-0.00076405 0.00014094 0.00067506
9.48257078 13.77748246 2.43666300
-0.00121037 0.00073945 0.00088137
-16.54715489 6.14717153 17.61872894
-0.00025547 -0.00038099 -0.00039581
-18.80318983 6.26355538 15.93801756
0.00059660 0.00095089 0.00080489
6.53891566 4.21652928 -16.07485190
-0.00008426 -0.00036801 -0.00006487
4.22632285 5.90043079 -16.81143754
0.00045731 -0.00045151 0.00055220
6.36673527 13.60341668 4.75760315
-0.00073670 0.00089571 -0.00020052
3.41176855 14.43224469 3.90812500
0.00075160 -0.00120762 -0.00014974
-13.10274086 -5.98684071 -10.44565343
0.00002004 -0.00046346 -0.00099043
-14.10814659 -3.75926468 -9.13845071
-0.00023165 0.00054674 0.00043419
-6.06275694 -8.07392982 -20.64256089
-0.00021694 0.00048578 -0.00051302
-7.00403619 -5.70714142 -22.11530724
-0.00040032 0.00030561 0.00032149
13.97911139 17.64963392 -11.53955551
-0.00009511 -0.00023092 -0.00040378
13.21122612 14.73457156 -12.65057032
0.00062930 -0.00018482 0.00035068
-6.03255908 12.38837525 -17.91362884
0.00026558 -0.00016854 0.00078253
-4.57546344 14.64505493 -16.32693284
0.00057789 -0.00047246 -0.00005018
-2.11168652 0.37514628 19.69658602
0.00043763 -0.00006841 0.00003083
-4.83929730 -0.00254037 18.42176955
0.00025986 -0.00019763 -0.00020911
3.36458136 -2.60367345 12.90690022
0.00046531 0.00002415 0.00015500
6.11289881 -3.69968015 12.41733516
-0.00009196 0.00029891 -0.00114598
13.26062713 -12.01662250 -17.96547151
-0.00004388 0.00000306 -0.00061729
14.42363922 -14.58688307 -18.33350269
0.00039966 0.00029983 0.00130497
6.82856884 -2.60923222 20.96425096
-0.00015102 -0.00047956 0.00004829
7.07955495 -1.82923749 23.86659775
-0.00000708 -0.00040295 0.00060954
3.94282058 0.90347087 -15.95843844
-0.00018376 -0.00081651 -0.00102569
4.35042209 -1.64259749 -14.84709961
0.00090704 -0.00038800 0.00017614
-22.22864133 2.48577239 -9.62358251
-0.00057326 0.00017773 -0.00066478
-23.97649695 0.70080094 -8.21623564
0.00046979 0.00098773 0.00047727
4.26280210 6.43228108 -0.65401841
-0.00082090 -0.00080752 0.00101381
6.34346973 8.51759378 -0.08476879
-0.00007668 -0.00060172 0.00131071
0.40542832 -6.08203133 -8.82006943
0.00000021 0.00085647 0.00044825
-1.23694022 -3.60637797 -8.96253792
0.00078111 0.00018674 -0.00096988
13.87733877 4.53527941 -2.60569633
0.00032669 0.00043999 0.00036710
13.85591343 1.70088785 -3.29032941
0.00045586 -0.00020959 -0.00003356
-3.05701186 -0.11962988 -12.13637204
-0.00092245 -0.00039028 0.00102293
-4.99111577 -1.95818439 -10.85597341
0.00070256 0.00130457 -0.00018861
-1.26905850 -19.46265031 10.03199300
0.00006416 -0.00023826 0.00090719
-4.51941612 -20.65070147 10.32598974
0.00085752 -0.00049488 0.00043257