First atomset in PBE400 file s0001/md017.r
1.65603127 8.76576131 -15.23240621
0.00012138 -0.00012565 0.00014380
20.96269933 6.62022924 10.80518826
0.00001570 -0.00000866 0.00007544
-7.45146378 -6.22619030 4.52061673
-0.00003986 0.00017180 0.00003521
-1.33008708 13.77405333 -9.67660584
0.00000418 -0.00001471 -0.00031291
-8.50419492 2.37546684 6.13117747
0.00027960 -0.00021231 -0.00005586
5.24429363 -5.02775990 -18.18579276
0.00031786 0.00004275 0.00059471
9.65862300 -1.47022449 -15.72547524
0.00048509 -0.00014859 -0.00014617
-3.22923957 -6.74033959 -4.14987034
0.00031211 0.00021108 -0.00017695
-17.69631951 -8.54620437 -6.90586104
0.00022112 -0.00018950 0.00003286
16.21742509 -11.78827194 -12.70726231
0.00041088 -0.00019416 0.00003386
-3.50363647 21.58809700 20.92662476
-0.00009570 -0.00035649 0.00007005
-13.87853058 -1.74278509 -10.97951309
0.00005594 -0.00016638 0.00017626
14.01817933 10.04194557 -3.70452124
0.00007766 0.00004411 0.00000596
4.24418804 1.66414350 -2.82613100
0.00028152 -0.00016321 0.00001240
-3.37292336 13.88007135 2.93392109
0.00036196 0.00000305 -0.00026042
-2.29603631 4.56310957 -1.91261747
-0.00002475 0.00029060 -0.00044061
8.39296983 9.13081254 15.01713236
-0.00001016 -0.00000818 0.00005775
0.72756860 -1.45125517 0.09982990
-0.00037723 0.00010445 0.00020143
0.19681143 5.18861057 -6.54942671
-0.00002866 -0.00005630 -0.00006819
-3.67352382 8.70250470 15.69369122
-0.00008718 0.00018772 0.00017813
-1.42221738 -0.69597531 4.44441249
0.00014392 0.00009138 0.00016621
-16.57969589 7.73918971 -1.30477608
0.00016550 0.00001921 -0.00019892
-9.88621855 2.93700612 11.41375015
0.00036287 0.00025115 0.00020160
-4.53443762 -17.67327885 29.34234604
-0.00019709 -0.00020426 -0.00020367
21.56043782 2.01122342 -10.48303903
0.00004224 -0.00040233 -0.00008310
-2.40371943 9.89133961 -1.71375319
-0.00030426 -0.00014403 0.00025015
-10.12584788 -7.65278771 8.10752085
-0.00011999 0.00005298 0.00002265
8.12581434 4.64206382 -4.78586296
0.00019475 0.00010585 -0.00001571
11.10378952 4.82322090 3.57807491
-0.00038178 0.00003788 -0.00030517
-7.10940076 2.80376950 -0.71797515
-0.00017676 0.00048828 -0.00002754
-7.76534718 -15.66965253 0.19924375
-0.00015939 0.00001682 0.00015132
-6.42416566 -1.38166692 3.87594142
0.00004137 -0.00015323 0.00015085
-19.99679146 9.38411535 -4.47685100
-0.00017110 -0.00000652 -0.00032640
1.97758985 -10.15401926 -1.43852746
0.00010115 -0.00000854 -0.00015297
0.11583453 -7.62584395 6.57394291
0.00021268 0.00016941 -0.00000490
-14.69900730 1.25198359 0.29749667
-0.00007613 -0.00017320 0.00052353
13.42553646 -5.78846466 -7.24786044
0.00009031 -0.00016983 0.00041752
11.63324104 -13.14400235 10.84277567
-0.00028883 -0.00002018 -0.00009501
-6.29371064 -13.03738982 5.82129216
-0.00011799 -0.00019960 -0.00031062
-4.10924282 -6.05181745 8.56715870
0.00010765 -0.00003716 -0.00002575
3.94175799 -16.61572275 3.64225560
-0.00008460 0.00022017 0.00038247
-11.38517362 -13.58772642 4.22456543
0.00016350 -0.00025357 -0.00019406
-19.76499018 -5.64174071 0.35017165
0.00002610 0.00016229 -0.00004171
8.82773157 3.44150959 9.20315112
-0.00013609 0.00009088 0.00003221
-13.27609271 -11.70444988 -23.77595946
0.00010672 -0.00010238 0.00006763
7.53796308 16.48888847 -2.37467148
0.00018110 0.00004444 0.00025480
-11.42865250 1.53120373 20.19740526
0.00033265 -0.00011471 0.00019365
2.24521503 -2.19318893 -15.41958565
0.00007491 0.00019516 -0.00018694
-0.44186610 4.63669199 3.19476011
-0.00024673 -0.00042731 0.00010081
-5.07753988 -0.30831340 -7.10829614
-0.00009513 0.00040211 0.00010716
-5.87307805 -7.27439950 -10.07439972
0.00022435 0.00007366 0.00000085
14.99193234 19.95801291 -1.47856861
0.00005874 0.00030058 0.00009322
2.44250094 12.97191886 -13.40716973
0.00025459 0.00023288 -0.00010292
3.57342846 -1.72629896 16.91793381
-0.00002640 -0.00032011 -0.00007471
9.02437286 -6.69740884 13.08633816
-0.00007978 -0.00002938 -0.00018643
7.36857976 -10.16643570 -14.19480156
-0.00017569 -0.00008062 -0.00021835
13.43814760 -0.55293846 15.69349481
-0.00014110 0.00001596 0.00005524
4.28513432 0.63911491 -11.29596301
-0.00020249 0.00015882 0.00007282
-11.96276194 -2.22163420 2.73642703
-0.00030076 0.00015090 0.00003059
4.22299229 6.27369308 -10.78202966
0.00003756 -0.00001143 0.00046693
1.00857429 -6.16798892 -6.85560486
-0.00023475 -0.00014086 -0.00007378
15.30423520 6.30873516 -7.66277083
-0.00045815 -0.00014004 -0.00030604
-1.44899146 -3.12154631 -11.57396132
-0.00031945 -0.00004543 0.00002967
2.93578432 -11.91054572 3.29388048
-0.00001719 0.00027754 0.00009673
-0.03477116 8.03227942 -14.88627815
-0.00088719 -0.00025459 -0.00026010
2.72988574 7.62178108 -16.28823600
-0.00035582 -0.00035678 -0.00070178
20.38725861 7.87039276 12.21168682
0.00073764 -0.00005377 0.00043290
19.79964478 6.81263596 9.37047692
-0.00055636 -0.00075815 0.00117814
-8.68483740 -6.37522590 5.95397138
0.00067995 -0.00011331 -0.00038042
-7.23670218 -4.26684055 4.09217885
0.00054552 0.00064172 -0.00063942
-1.60613461 12.37059019 -8.60394613
-0.00051857 -0.00024466 0.00052138
-0.45588483 14.93276820 -8.59089662
0.00062452 -0.00012155 0.00041572
-9.78661116 3.48531495 5.26135211
-0.00104765 -0.00049243 0.00053608
-7.32850716 3.74662639 6.56111476
0.00069663 0.00067860 -0.00009042
3.78847347 -4.57969922 -17.12142073
0.00012615 0.00076029 -0.00133252
5.55522495 -6.72892382 -17.69054594
0.00001429 -0.00022614 -0.00135041
7.91371887 -2.01082695 -16.60048205
-0.00048098 0.00040502 0.00130986
9.20722796 0.28210698 -15.50570214
0.00099331 -0.00075625 0.00024421
-1.47996678 -6.92630440 -4.85026173
-0.00048096 0.00100451 -0.00003417
-3.64658481 -8.26955311 -3.30016567
-0.00094271 0.00073305 -0.00095189
-16.53296214 -8.13453011 -5.55277631
-0.00009816 -0.00046913 -0.00125763
-16.79646370 -7.84217720 -8.51334615
-0.00000903 -0.00000663 -0.00007791
16.59890910 -10.64367499 -11.38480590
-0.00004890 -0.00109717 0.00105998
14.36297579 -12.22964291 -12.39759387
0.00065462 0.00010275 -0.00039490
-4.95920870 22.04112392 21.85315393
0.00041095 -0.00065558 -0.00016539
-3.58949118 19.69328761 20.82445438
-0.00076357 0.00050646 -0.00154538
-13.56410488 -1.77075660 -12.88992026
0.00081557 -0.00023853 -0.00002943
-12.19707315 -1.41002089 -9.98544480
0.00034036 0.00052515 -0.00018696
13.97376022 9.26267226 -5.38956472
0.00024525 0.00046201 -0.00088667
12.49384062 10.95695574 -3.28529367
-0.00010207 0.00075101 0.00117144
5.11340115 1.14902226 -1.22933701
-0.00158922 -0.00053968 0.00021828
5.53042994 2.64899636 -3.74699950
0.00015791 -0.00029375 -0.00102409
-2.26676801 14.68795050 4.20824220
0.00050903 0.00039017 0.00138029
-4.70810594 15.20058556 3.16504782
-0.00109921 -0.00038833 0.00016966
-4.07338555 4.02106114 -2.23220874
0.00011871 0.00043507 0.00054689
-2.37728260 6.47008006 -1.75360853
0.00045526 0.00043439 -0.00060385
7.60813470 10.66659917 15.59362022
0.00021002 -0.00050616 0.00115563
7.05811608 8.09063595 14.09352237
-0.00015661 -0.00050973 -0.00028653
1.74583656 0.06096454 -0.45456647
0.00108528 -0.00162753 0.00024148
-0.91442693 -1.58093715 -0.79074834
-0.00045557 0.00070991 -0.00024841
1.41339687 6.48952505 -5.79239992
-0.00055887 -0.00033404 -0.00004510
-0.65572734 4.58163063 -4.84639247
0.00046020 -0.00011847 0.00107805
-2.13363344 7.58675237 16.15123422
0.00000494 0.00031944 0.00100648
-5.09330013 7.60530909 16.03514335
-0.00111470 -0.00063369 0.00051474
-0.56427978 -1.38904602 2.87076774
-0.00095733 -0.00016290 -0.00021433
-1.23099762 1.13621218 3.81599950
-0.00029365 0.00033354 -0.00047235
-18.06849321 7.90577254 -2.30504906
-0.00020466 0.00039602 -0.00009963
-15.67059978 6.45368228 -2.27857764
-0.00120404 0.00043120 0.00020481
-8.62595340 2.36067148 10.26230197
-0.00108614 0.00034188 -0.00036515
-9.74507410 2.06747149 13.03481725
0.00085606 -0.00088290 -0.00050548
-5.17919466 -16.01460020 28.98240733
0.00007772 -0.00054899 0.00041263
-3.11946266 -18.07036935 28.23157411
0.00027083 -0.00053560 -0.00033705
20.96369359 3.55964972 -11.54135801
0.00053113 -0.00015089 -0.00052759
22.81116266 2.75293045 -9.30723318
0.00076654 0.00009457 0.00101194
-3.95448426 9.81505950 -0.69288059
-0.00034298 -0.00067642 -0.00087772
-3.10381918 9.71252660 -3.47667766
-0.00003782 0.00037768 0.00034583
-11.24873869 -7.37809644 9.45761513
0.00069861 -0.00020625 -0.00029202
-9.31913410 -9.25774202 8.73656106
-0.00028271 0.00027918 0.00103633
9.72625666 3.62759640 -4.86524971
0.00002507 0.00098971 -0.00096019
8.22506559 6.09617012 -5.88562942
-0.00048635 -0.00041538 0.00047133
11.53174126 6.70845457 3.96138645
0.00070127 -0.00034353 -0.00018625
10.16436840 4.19579834 5.05044954
0.00021267 -0.00119689 -0.00023665
-7.65747810 4.40884678 -0.05849077
0.00014463 0.00127868 0.00013869
-7.23000126 1.80592423 0.81150094
-0.00060881 -0.00009059 0.00184030
-8.35861095 -15.13638145 -1.54262887
0.00017151 0.00008021 -0.00099200
-8.68985053 -14.49310474 1.41761648
-0.00038932 0.00073799 -0.00116572
-4.61606366 -1.32490691 4.02392794
-0.00032690 -0.00074214 -0.00038053
-7.14891582 0.19337266 4.72032818
-0.00035251 -0.00093655 0.00040994
-20.07095138 11.01198430 -3.72885296
0.00109873 0.00036332 0.00076022
-18.96152013 9.59620062 -5.90979867
0.00061519 0.00058673 -0.00032166
2.29051090 -8.49575570 -0.61328552
-0.00076604 -0.00116912 -0.00152979
0.24148637 -10.62331279 -1.07777266
-0.00126223 -0.00062832 -0.00063335
0.59646173 -8.81338572 7.96508496
0.00093728 -0.00019238 0.00065956
-1.63615322 -6.86707695 7.12676873
0.00009490 -0.00039926 0.00053043
-13.50353948 0.10916725 1.33327575
-0.00037549 0.00131470 -0.00028290
-14.73815249 2.91575298 1.13640411
0.00044759 -0.00034083 0.00029416
15.15323521 -6.41052928 -8.21410748
-0.00015269 0.00095661 0.00075677
13.72445403 -3.91678097 -7.26165526
0.00004938 0.00057411 -0.00030069
10.02359899 -12.52881181 9.98482392
0.00056982 0.00023915 0.00012828
11.10735353 -14.00213534 12.39572344
-0.00009804 0.00028609 0.00003050
-5.58244741 -11.53783534 5.07847490
-0.00034653 -0.00018907 0.00014140
-6.46728607 -12.81480777 7.69371299
0.00001805 -0.00032531 -0.00091933
-5.43713949 -5.73576954 7.30085676
-0.00063825 0.00031252 -0.00043218
-3.60279131 -4.48003298 9.47058887
-0.00007582 0.00011755 -0.00035922
5.06234728 -17.01941625 2.31366907
-0.00029552 -0.00030604 -0.00089871
3.67667981 -14.67969909 3.39613864
-0.00070119 0.00009986 -0.00006424
-9.80587447 -12.66780006 4.96134105
0.00040710 -0.00087478 0.00004846
-12.15656320 -12.42616921 2.95452622
0.00016142 0.00043272 -0.00043606
-19.24575050 -5.19144517 2.15163135
-0.00034975 0.00024507 -0.00074145
-20.28550662 -3.99094606 -0.33991163
-0.00043751 0.00003994 0.00031372
8.74589624 5.33054266 9.12050609
0.00009538 0.00066681 0.00109354
10.53379457 3.18989425 9.91980415
-0.00085596 0.00014794 0.00005477
-14.38060514 -10.30785301 -24.20734785
0.00023871 0.00061488 -0.00072736
-14.30361148 -13.30959795 -24.11987183
-0.00049879 0.00142618 0.00069081
8.68247138 17.83845622 -1.92885669
-0.00018009 -0.00029224 -0.00053021
6.06355340 17.11986160 -1.34099822
0.00017883 0.00102922 0.00120748
-9.82409384 2.02391956 21.00625180
0.00051025 -0.00069387 0.00020598
-12.51848923 1.80711523 21.77169309
-0.00016821 0.00037680 0.00001142
1.59839314 -3.02353374 -13.91472647
-0.00022709 0.00021531 -0.00109385
0.59929349 -1.57541779 -16.23904589
0.00045755 0.00048459 -0.00064854
-0.78661464 4.52597455 1.39303658
-0.00018427 0.00007539 0.00037520
1.34447386 4.94631967 3.63766894
0.00016758 -0.00050475 -0.00068144
-4.01085773 0.09047271 -8.61061147
-0.00024010 0.00005935 -0.00088529
-4.52065339 -1.38691628 -5.77900018
-0.00078098 -0.00061157 -0.00038261
-4.28237649 -7.73431376 -9.23223823
0.00056006 0.00013864 0.00003020
-5.33946741 -7.13166155 -11.91552204
-0.00035075 -0.00075305 0.00037032
13.39291277 19.74619773 -0.58976539
0.00011233 0.00046579 -0.00049737
14.63708497 18.84872036 -2.86455374
-0.00011286 0.00010267 -0.00028728
1.52492436 13.39571204 -11.83829187
0.00032321 -0.00053100 -0.00005369
2.16760944 11.20518179 -13.86637585
0.00101587 0.00066542 -0.00063944
4.08386715 -0.80440056 15.38541238
-0.00015895 -0.00045007 -0.00044112
3.81057570 -0.44559382 18.21248961
0.00067034 -0.00029882 -0.00032676
10.54587543 -6.91322728 14.12744221
0.00007707 0.00082770 -0.00090441
8.99563370 -4.85083317 12.65236095
0.00003847 0.00098420 -0.00009857
8.16310623 -8.67890786 -13.38492575
0.00004900 0.00049636 -0.00033755
5.73966613 -10.32995436 -13.39103706
0.00068724 -0.00069837 -0.00042527
12.69187106 0.19423975 17.36550564
-0.00000472 0.00024718 0.00022351
15.34975181 -0.70917175 16.02881731
0.00045328 -0.00046300 0.00096517
6.14941938 0.49649514 -11.29191460
0.00155578 0.00008574 0.00124874
3.66315880 0.01042798 -12.95634729
-0.00070864 0.00070354 0.00000518
-10.03565625 -2.05777199 2.84932510
-0.00034187 0.00060734 -0.00069925
-12.30437173 -2.32069469 4.56414746
-0.00120700 0.00020714 0.00011541
2.72292568 7.01782075 -11.64263445
0.00002094 -0.00144115 -0.00081881
4.22371508 4.52398279 -11.06555475
-0.00035335 0.00000937 -0.00052838
2.62472646 -7.03038008 -6.52310826
0.00018608 -0.00058560 -0.00091690
1.56495138 -4.55665593 -6.30825076
0.00096981 0.00019678 0.00038301
14.91712954 5.54704581 -9.37219340
-0.00043482 -0.00103227 0.00056514
14.92550319 5.02899592 -6.34279636
-0.00036514 -0.00025656 0.00065505
-1.40327223 -1.33058047 -11.14548289
0.00013117 0.00035211 0.00088974
-0.56318200 -4.03382261 -10.18836974
-0.00058893 0.00067114 0.00071488
2.57638356 -11.27316727 1.61313929
-0.00080298 0.00037490 -0.00005268
1.82199220 -10.96930207 4.52486876
-0.00083791 0.00042873 -0.00059522