First atomset in PBE400 file s0030/md045.r
1.33752979 18.86753922 -0.19682768
-0.00007724 -0.00036077 -0.00005889
10.25547407 -0.04534661 11.09657512
-0.00011918 0.00013494 -0.00000004
-2.89604914 21.65958663 -12.73543414
-0.00028483 0.00019917 -0.00009473
6.55533071 -12.50225285 -1.73507143
-0.00002086 -0.00003148 -0.00007624
-1.89055962 17.95627127 -32.65917725
0.00015613 -0.00032468 0.00008584
-2.38781939 4.12969921 5.98424608
-0.00025372 0.00007269 -0.00015483
-8.47043438 15.15168374 11.58686935
-0.00018209 0.00009205 -0.00002375
0.91325725 -8.37852828 8.20278621
-0.00013101 0.00010684 0.00002577
-24.14120366 8.33626585 10.56830489
0.00000278 0.00005646 -0.00007439
-9.85967157 -5.19343225 0.70958890
-0.00005457 0.00015553 0.00028310
-11.09468364 2.98376044 4.68528945
0.00022908 -0.00017920 0.00008964
-18.30149148 17.92718666 16.52105439
0.00011473 0.00024687 -0.00000869
-7.16095407 9.64202213 -5.73873248
-0.00001244 -0.00005817 -0.00013798
-13.37432397 15.56250374 -7.02186024
0.00064873 -0.00006941 -0.00027193
24.36763797 10.47925467 -1.15983068
-0.00021958 0.00001768 -0.00031491
-27.11546973 10.90614423 6.61197288
0.00013566 0.00001577 -0.00001018
-22.09744828 -2.35863148 7.80187139
-0.00003892 0.00011588 0.00006942
1.66636888 -9.42363218 -5.58802088
0.00034255 -0.00001288 0.00011995
-10.72988825 10.61881479 -13.61013302
-0.00001556 -0.00006406 0.00011759
14.80205488 -29.06343303 -7.87809094
0.00006946 0.00000163 -0.00013436
28.46099500 4.14066237 -11.31167179
-0.00007696 0.00029102 0.00007721
19.92985613 -9.65482155 -11.41296772
0.00019658 -0.00010473 0.00000217
6.51430026 -3.73483644 0.44182498
-0.00015272 -0.00014252 -0.00026385
-2.79835357 -5.21270342 19.32621547
-0.00011161 0.00007410 0.00001410
9.05842394 7.56588513 -22.04074180
-0.00024919 0.00010114 0.00008876
6.31869455 4.68503698 4.55139490
0.00000312 -0.00001841 -0.00005344
15.42111541 1.60352089 -3.31038259
-0.00001727 -0.00001501 -0.00015387
-14.75104135 4.93525238 9.10486930
-0.00019899 -0.00000652 0.00021618
-5.79904195 -3.40568407 4.63705491
0.00013894 -0.00001338 0.00020283
-10.12929779 -6.86686004 -17.24711428
-0.00016731 -0.00022647 -0.00002662
-0.60899017 -18.68483350 -4.54143692
-0.00005209 0.00008026 -0.00046475
7.69132014 -4.72722064 -16.28486141
0.00008792 0.00004065 -0.00022585
-12.73261638 -20.89723511 -0.42516705
0.00019289 0.00062373 -0.00038004
-6.56215752 24.72530256 5.52576447
-0.00005550 0.00005709 -0.00001464
12.33106541 -20.04669434 -6.97748817
0.00040904 0.00011314 -0.00004249
-8.50468523 9.84722586 5.53427194
-0.00021288 -0.00018336 -0.00010736
4.89536826 -0.24780727 -3.32928323
0.00007286 0.00022698 0.00028732
-1.04516399 -6.11409836 3.92786946
-0.00001969 0.00002208 0.00009153
-18.95588464 -10.19361954 3.44484288
0.00042828 -0.00019524 0.00020339
15.92943571 -9.79112398 1.58209417
0.00013997 0.00021068 -0.00032108
9.54683221 -6.84898057 -2.25973119
-0.00021269 -0.00014856 0.00004538
-0.09395804 3.23649756 12.15153352
-0.00026838 -0.00054398 -0.00020492
-7.93876014 23.10086221 -8.92412513
-0.00006926 0.00008758 0.00010539
14.70842032 -16.50843076 -10.49307281
0.00024806 -0.00013109 0.00033922
-2.68581863 -10.47715656 1.81866507
-0.00008008 0.00021198 0.00002304
4.15445189 7.06742919 -4.93878025
-0.00039432 -0.00004913 -0.00014540
-7.32206367 7.18235923 0.61741881
-0.00003640 -0.00000809 0.00016700
4.48578454 -2.24650751 -11.42030164
-0.00003315 -0.00015716 -0.00011800
1.47419098 -16.20977413 -20.97170428
-0.00001642 -0.00027409 0.00019449
-7.51559674 1.87672493 10.39282530
-0.00005004 -0.00014667 0.00014391
5.50962222 -8.02732153 10.20958010
0.00009102 -0.00016520 0.00025830
1.85911798 1.86407358 27.93737927
0.00033189 -0.00005843 0.00011667
11.23124248 -12.60950492 -6.89503613
-0.00007867 0.00020536 -0.00005423
-14.76019377 -13.14463618 12.26502727
-0.00019222 -0.00003435 0.00013403
-20.05464472 9.63749989 13.95442016
0.00003567 0.00009485 0.00022569
-2.54627839 1.01934258 16.41846616
0.00017244 -0.00004756 0.00020063
7.54626475 2.57834385 -30.07392750
-0.00026944 0.00026792 0.00023277
24.58483188 0.71824892 23.04316779
-0.00023108 -0.00014252 -0.00006446
17.07297497 -2.47371130 22.30054698
0.00013076 -0.00019269 -0.00021712
16.86356208 -9.10079050 -3.75921143
-0.00015575 -0.00013017 0.00003738
19.78118629 -15.52556315 -2.74174647
-0.00002363 -0.00013985 -0.00018336
-36.65354190 -2.07512977 3.79864020
-0.00021716 0.00010994 0.00050234
3.73301470 9.00101682 6.96440227
-0.00012939 0.00004427 -0.00017998
-14.21079244 -10.98579213 4.97326534
-0.00021437 0.00007245 0.00005979
1.11498909 20.63564332 -0.43360633
0.00036892 0.00054063 0.00015673
0.29504808 18.27922819 1.33366658
0.00072008 -0.00113969 0.00039009
9.79757193 1.53088765 9.99968837
0.00062319 0.00012416 -0.00052863
10.28101798 -1.44806250 9.83410352
-0.00098950 0.00062416 0.00053681
-1.63486536 21.52476042 -14.10577444
-0.00004443 0.00002843 0.00061212
-3.98174631 22.97606737 -13.00990880
-0.00019844 0.00078104 0.00001332
7.07940720 -10.88213728 -2.39819312
-0.00031788 -0.00021104 0.00125309
4.72109098 -12.18915873 -1.54058381
0.00011083 -0.00021338 0.00081092
-2.11323581 16.12290783 -33.33803589
0.00076480 -0.00035723 -0.00047604
-2.60402443 19.05320166 -34.00914737
-0.00059322 0.00110540 0.00032065
-0.79926861 2.93219510 5.61125549
-0.00101592 -0.00066442 0.00055512
-1.49448202 5.58240454 5.24905835
-0.00043062 0.00123538 0.00014147
-8.90419567 16.39940267 12.90649316
0.00034136 0.00032800 0.00004352
-8.45745278 16.09534334 9.90511085
0.00066459 0.00050156 -0.00082665
-0.05706274 -7.13363770 9.19539338
0.00067980 0.00087981 -0.00054498
2.57437245 -8.65462384 9.24826578
0.00004777 0.00000680 -0.00071297
-24.74193191 8.66840724 8.73105869
-0.00003269 -0.00038943 0.00026088
-24.30689471 6.29395418 10.96855507
0.00018699 -0.00082430 0.00071780
-8.58065703 -4.22178805 -0.06516219
0.00057098 -0.00037678 -0.00105653
-10.23977870 -4.13554103 2.18337232
-0.00011679 0.00037197 0.00010232
-12.04269376 3.36734440 6.12767421
0.00042865 -0.00138815 -0.00052718
-9.30723075 2.47077823 5.12016664
0.00160730 -0.00098807 -0.00041362
-19.05912501 18.90091242 17.93042531
-0.00048114 0.00107709 -0.00066865
-19.48068375 16.51303456 16.75669404
0.00156129 0.00100454 -0.00098384
-6.89794007 11.39425373 -5.13386546
-0.00006013 -0.00027781 0.00065062
-9.07184348 9.83654803 -6.11426988
0.00169789 0.00012542 -0.00052343
-11.99887690 16.78990874 -7.32198053
0.00052369 -0.00094079 0.00026943
-15.19201901 16.21723778 -7.63733683
-0.00088086 0.00003971 0.00116296
22.77235131 9.75493391 -1.87061097
-0.00095941 0.00026995 -0.00018977
24.82318440 9.33609381 0.26610692
-0.00047155 0.00028373 0.00065452
-29.00344145 10.83199066 6.47360981
-0.00104702 0.00023085 -0.00053139
-26.55387262 12.23032557 7.67072673
0.00043448 -0.00065764 0.00067914
-21.90916006 -1.09949320 6.46597142
0.00093184 -0.00005323 0.00101454
-20.72302754 -2.22060054 8.96079697
0.00034123 0.00009679 0.00045458
1.02523422 -10.14148441 -4.02277332
-0.00048388 0.00035771 0.00042929
0.26147153 -9.44552322 -6.69366869
-0.00060096 0.00036602 0.00058445
-10.11762620 12.35623426 -13.10861127
0.00001121 0.00014520 -0.00052428
-12.63512102 10.46771223 -13.37377745
0.00065992 0.00086979 0.00024352
15.92683820 -29.68375746 -6.60553601
-0.00017245 -0.00005785 0.00070279
15.13074731 -27.13056258 -7.91533437
-0.00090217 0.00054468 -0.00021485
26.96802156 2.90796903 -11.19813498
0.00035672 0.00044418 0.00051676
27.71244672 5.28722246 -10.08649932
0.00052154 -0.00086334 0.00038892
20.34155817 -11.42050728 -11.20434183
-0.00005954 0.00009089 -0.00061368
18.12712004 -9.43290440 -11.28419094
-0.00136275 0.00035655 -0.00001586
4.83019934 -4.47730951 0.78978765
-0.00006583 -0.00001106 -0.00088484
7.72005454 -4.94971574 -0.40880905
-0.00051848 -0.00044550 0.00026251
-1.47798608 -5.07634679 20.63025141
0.00035093 -0.00018350 0.00017028
-2.22020884 -5.09103788 17.46329776
-0.00021734 0.00081860 -0.00007102
8.51286813 9.06872322 -23.09637949
-0.00061166 0.00092128 0.00016951
10.28404769 8.36393168 -20.86134669
-0.00065975 0.00037465 0.00062325
6.93756455 5.61564984 3.05385862
0.00061078 -0.00066808 -0.00035475
7.51645683 4.88792925 5.92947967
0.00001066 -0.00010504 -0.00140889
15.21596089 1.99693214 -5.09290776
0.00078708 0.00112043 -0.00037463
13.75824185 2.09447694 -2.67087947
0.00031789 -0.00029204 0.00046178
-16.42084235 4.52379877 9.95017330
-0.00036557 -0.00034777 0.00061222
-13.91141107 5.95788448 10.30349717
-0.00047945 -0.00008191 -0.00072244
-6.09829882 -3.33200814 2.66433838
-0.00088031 -0.00017630 -0.00021838
-4.15075216 -4.26652680 4.99432413
0.00089437 0.00113914 -0.00042060
-11.65925984 -5.77316978 -17.29256781
-0.00068914 -0.00073206 -0.00067758
-8.96272108 -5.64733651 -17.93294556
-0.00015338 0.00022691 0.00006261
-1.65643883 -17.22178676 -3.53373527
-0.00003563 0.00004534 0.00061532
1.22347193 -18.23272107 -4.51775971
0.00024507 -0.00019625 -0.00075523
5.91410562 -4.83218694 -16.90885804
-0.00017946 -0.00081940 0.00061289
8.48886210 -3.53847526 -17.55184885
0.00037989 0.00116055 -0.00136954
-12.10815243 -20.29957331 1.36860297
0.00029960 -0.00033288 0.00074975
-13.11151769 -19.33647230 -1.28327487
-0.00133230 -0.00047906 -0.00027332
-6.15838811 22.89340676 5.33441636
0.00062301 -0.00033726 0.00144285
-5.11130558 25.82081043 5.14800022
0.00067820 -0.00004600 -0.00084779
12.77788817 -18.91744793 -8.53087479
-0.00136301 -0.00014945 0.00021403
12.77994108 -21.92172424 -7.62862591
0.00006103 0.00032611 -0.00032132
-9.91428688 10.15675737 6.80060658
0.00093851 -0.00036070 0.00055662
-8.47371531 11.42288426 4.39091550
0.00121174 0.00085577 0.00037442
5.90019767 -1.18972623 -2.14400364
0.00018687 0.00002387 -0.00012286
5.82615835 0.76661619 -4.60025562
0.00074852 0.00055379 -0.00041034
0.05322116 -6.89699820 5.29596084
0.00018288 -0.00107872 -0.00031583
-1.80004211 -7.55320365 3.22776755
-0.00032771 0.00027417 -0.00044942
-19.22567429 -11.86821762 4.24450934
0.00004416 0.00042762 -0.00094438
-19.69728281 -10.24929350 1.83671487
0.00019861 0.00029694 -0.00007405
15.03699436 -8.03622610 1.63545431
0.00063133 0.00010369 -0.00038238
17.74991395 -9.76053648 1.53082756
-0.00090481 0.00093729 0.00057925
9.96944776 -7.09197535 -4.28246557
-0.00006008 0.00033982 0.00082238
11.20182184 -6.37230888 -1.62243036
-0.00039189 0.00046112 0.00143096
-1.08032034 2.56381031 13.61015834
0.00083747 -0.00031917 0.00117475
-0.49981688 1.78948587 10.92800508
0.00049056 -0.00073819 0.00001570
-7.57139495 23.65350523 -10.87581019
-0.00031611 0.00010569 0.00033688
-6.35406220 23.52089343 -8.06102679
0.00012522 -0.00134463 0.00110999
16.07270782 -15.67681539 -9.68656483
-0.00073535 0.00012667 -0.00023379
13.81546273 -15.15239737 -11.39198488
0.00043177 0.00033749 0.00009306
-1.03522361 -10.86355074 1.02244812
-0.00093879 0.00041893 -0.00030012
-2.82505305 -11.24272090 3.54481939
-0.00023496 -0.00047554 0.00006909
5.14356889 8.21053526 -3.94269728
0.00092744 -0.00049494 -0.00009891
5.34838943 5.67259326 -5.32404663
0.00009774 -0.00056754 -0.00044000
-8.41786066 8.71815722 0.44111728
0.00005580 -0.00096996 -0.00006840
-7.14991247 7.19313486 2.42053982
0.00153626 -0.00057607 -0.00049638
4.04807628 -3.49813667 -10.17152175
-0.00062253 0.00006333 0.00029242
6.35538444 -1.96804275 -11.22319712
-0.00027906 -0.00049621 0.00034029
2.88879646 -17.43243919 -20.81639354
0.00042078 -0.00029571 -0.00028020
1.56016784 -15.48592624 -19.28199781
0.00084968 -0.00101237 -0.00068325
-7.61175130 3.73087292 10.63790738
-0.00020566 -0.00019073 -0.00039942
-7.58931813 1.69450022 8.57835362
0.00005843 -0.00027851 0.00025588
6.49730147 -9.62745049 10.22209632
0.00018863 0.00047962 -0.00012358
6.60321798 -6.66286899 9.49665043
0.00009590 -0.00048163 0.00094258
3.58407040 2.36964488 28.25871989
0.00002944 -0.00086816 -0.00004651
1.79244933 1.22514271 26.14610711
0.00016215 -0.00031987 0.00095689
10.48566268 -13.78483820 -5.63956126
-0.00021541 0.00065399 -0.00116986
10.55552421 -10.85651928 -6.71199281
0.00051336 0.00005891 -0.00071473
-13.87661483 -12.93829513 13.90966963
-0.00109633 -0.00074818 -0.00092561
-16.48541744 -13.21226369 12.69529288
-0.00015433 -0.00041850 0.00090098
-21.69170797 9.51904884 13.06838209
0.00000167 -0.00007332 -0.00035420
-20.14659564 9.00611940 15.67990602
-0.00062011 0.00023020 -0.00061119
-1.38270915 -0.39600914 16.44485255
-0.00051663 -0.00050167 0.00060094
-1.88448355 2.28890654 17.63586980
0.00029930 -0.00003031 0.00107995
7.05394213 2.59564608 -31.82681674
0.00057738 0.00117147 0.00047776
9.54261604 3.21701557 -30.15969407
0.00019369 0.00140196 -0.00149125
23.67423499 2.21214421 22.29127799
0.00034853 -0.00039449 -0.00043643
26.06814393 0.70240790 21.91055617
-0.00024067 0.00028781 -0.00073084
17.74723268 -3.07530062 20.60745369
-0.00000106 0.00002601 0.00035809
16.18856900 -0.79104699 21.77055882
0.00083567 -0.00005284 -0.00086957
18.24346312 -7.72775425 -3.71626051
0.00047095 0.00052640 -0.00044721
16.33725268 -9.32052862 -1.90499287
0.00032550 0.00052753 -0.00037674
18.67593021 -14.97548728 -4.29239875
-0.00082736 0.00140543 -0.00130484
18.63542404 -15.61325506 -1.33237507
0.00044464 -0.00000278 -0.00035231
-36.15457881 -0.27417879 3.91337830
-0.00042973 -0.00031939 -0.00004956
-38.10095409 -2.46043604 2.49452049
-0.00013657 -0.00060527 -0.00017499
4.80899111 7.46925510 7.09279220
0.00080525 -0.00005058 0.00003397
2.75937026 9.03692111 8.57315042
-0.00030251 0.00055915 0.00028645
-15.85318863 -10.53800676 4.22562444
0.00106662 -0.00042399 -0.00000697
-12.67959092 -10.17927437 4.18825167
0.00067203 -0.00053331 -0.00023140