First atomset in PBE400 file s0030/md051.r
-0.21321156 17.62194874 -2.47306056
0.00011992 0.00005278 -0.00004481
10.32474785 0.81551949 10.89169610
0.00001441 0.00026979 0.00047220
-0.56215552 17.78462257 -11.17698878
-0.00039807 -0.00003757 0.00001141
9.06641981 -11.29810914 -1.49570345
0.00018344 0.00023077 0.00002972
0.40336233 12.38930851 -29.93504704
0.00016514 0.00006073 0.00006320
-4.92397265 7.51188503 3.35836926
-0.00013663 0.00014507 0.00021419
-10.32704140 17.86039080 10.24792166
0.00005192 0.00013714 -0.00034406
4.03115994 -11.19633733 8.83367813
0.00031563 -0.00015697 0.00023617
-24.80055250 3.95011854 9.97287065
-0.00005494 0.00015398 0.00009009
-9.16627539 -3.18452079 -1.26568983
0.00031128 -0.00026799 0.00013757
-11.45065644 2.82228783 3.16994647
-0.00007317 0.00037556 0.00024661
-13.86189772 25.00565773 15.87059440
-0.00020200 0.00010798 0.00042066
-8.86010951 9.87657456 -7.80137138
-0.00027869 -0.00013121 -0.00030645
-14.04845428 17.34499578 -8.31860735
-0.00003521 0.00024009 0.00028764
23.03954145 11.13537704 -0.75321454
-0.00035251 0.00020638 0.00046307
-29.34369041 12.80139720 5.94937984
-0.00002677 -0.00011770 -0.00022935
-21.31912782 -1.15661910 10.83808787
-0.00020814 -0.00013079 -0.00049313
5.17017527 -13.37003569 0.95658823
-0.00012662 0.00025291 0.00039128
-12.88186684 13.70263339 -14.72093567
0.00030500 -0.00031804 0.00021111
15.54140906 -28.42620426 -8.40192577
0.00022908 -0.00002082 0.00000050
27.18524613 5.43190029 -10.69127573
-0.00006338 -0.00021913 0.00016454
18.86258132 -12.64793228 -12.57006768
0.00064211 0.00014215 0.00013858
5.01662553 -2.09072191 -6.14588800
0.00012923 0.00036539 -0.00033530
-3.44495739 -4.46166007 17.07814054
-0.00019283 -0.00017682 -0.00017632
11.73030723 10.12800006 -21.40467581
-0.00027380 -0.00001992 -0.00017958
5.29633252 1.28374983 4.55814459
0.00034589 0.00002692 -0.00011982
15.29802163 6.01419362 0.06023362
-0.00015790 0.00041013 0.00001658
-16.61201672 3.79663286 8.82001811
0.00011391 -0.00037578 0.00026982
-3.39440825 -2.96710038 5.33146109
-0.00019059 -0.00029054 -0.00011905
-7.75997822 -1.38507741 -16.56564597
-0.00014143 0.00034379 -0.00017966
0.47064638 -20.07689855 -2.57208197
0.00000059 0.00041141 0.00031459
12.17010489 -3.59175726 -20.23864598
-0.00015349 0.00033044 -0.00032639
-14.61604166 -21.33572376 -0.83539280
-0.00013422 0.00025049 -0.00024619
-5.76650179 27.02471534 7.59420913
-0.00032814 -0.00011313 0.00004598
13.84495306 -22.02053387 -4.42139061
0.00003114 -0.00014649 -0.00001327
-10.46053783 14.76926022 4.18914683
0.00054905 -0.00002210 -0.00012049
6.12806867 -2.08116614 -0.99278570
-0.00015181 0.00023907 0.00024262
0.53885647 -7.42562867 6.49052941
-0.00040561 0.00001551 0.00039255
-18.03248335 -15.27226281 5.73162275
-0.00013306 -0.00024551 -0.00011269
16.91537075 -8.30472511 -1.97931540
-0.00033912 0.00002262 0.00011634
10.04638841 -6.36705901 -2.43234455
0.00017461 -0.00001912 0.00008333
1.59826123 1.14982512 15.53460812
0.00026298 0.00023397 0.00018631
-7.05598083 23.48474613 -9.17634193
0.00028264 0.00021932 -0.00016464
13.47724020 -14.05155997 -13.30985919
0.00016182 -0.00009100 -0.00030208
-2.77415601 -8.88689377 1.90340011
0.00010439 -0.00016088 -0.00020735
5.36352064 6.11227190 -1.84113976
0.00004692 -0.00033545 -0.00004351
-7.63027849 6.13943506 -4.77526014
0.00001477 0.00010922 -0.00001958
6.52393091 -3.37981058 -12.32228538
0.00006476 0.00001948 0.00006316
-0.58165377 -17.56381029 -21.57381062
0.00020126 -0.00022166 -0.00051022
-9.68239570 4.27521936 10.83363609
-0.00019753 -0.00018152 0.00009667
3.35147862 -7.47257698 14.65248708
0.00005278 0.00031007 0.00001703
0.30644116 0.83983207 29.85730762
0.00011228 -0.00032686 0.00009608
9.62742199 -12.65076961 -6.44377435
-0.00017844 0.00003118 0.00024995
-16.28045893 -10.23041244 13.15352120
-0.00029211 -0.00035170 -0.00000043
-23.60785146 7.80798355 14.91119270
0.00046197 -0.00026424 0.00033783
-2.95659129 0.67440785 17.70484984
-0.00002799 -0.00004377 0.00001348
7.64014590 6.44341692 -31.03043929
0.00004084 0.00004263 0.00002080
24.55351905 -1.71454126 23.38814342
0.00015040 -0.00041077 -0.00016338
19.14996554 -2.54127656 23.97714120
0.00032099 0.00007285 -0.00014241
18.24286089 -10.14663380 -7.01677863
0.00006823 -0.00003855 -0.00000933
20.95628841 -16.63037577 -4.26470087
0.00000143 0.00004672 0.00017748
-42.99905950 -7.30341746 2.49378036
-0.00002646 0.00013859 -0.00005304
-0.52965269 8.75654310 8.46608610
-0.00007200 0.00018934 -0.00011950
-12.14513257 -16.65721517 5.73066881
-0.00013000 -0.00038428 -0.00040116
0.04295773 19.30677423 -1.66333232
-0.00031673 0.00052000 0.00047170
-0.80461031 16.47278586 -1.09164174
0.00051276 -0.00035101 0.00003549
11.72881269 2.10224715 10.86155676
-0.00048492 -0.00050064 0.00053504
8.99826630 1.50041100 9.75441074
-0.00065271 -0.00052605 0.00075532
-1.03946215 16.95456410 -12.76595403
0.00044855 -0.00030695 -0.00054096
0.30714653 19.45851168 -11.75436736
-0.00092356 -0.00016075 -0.00057700
9.74382949 -9.68001048 -1.86715580
-0.00101321 0.00062066 -0.00038123
10.12894334 -12.11349291 -0.04196256
0.00026524 -0.00170609 0.00004300
0.68040313 11.91955152 -28.09522560
0.00059407 0.00030921 0.00005654
1.70062631 13.62773980 -30.45822104
-0.00029258 -0.00018891 -0.00081341
-3.07468584 7.06563645 2.69395790
-0.00060934 -0.00033556 -0.00003886
-5.27408771 9.39575572 3.83450319
-0.00000494 0.00061062 0.00013904
-9.36718911 18.25074574 11.77083052
0.00034789 -0.00023050 0.00045523
-9.69729028 18.98073220 8.90799223
-0.00042142 0.00031667 -0.00004006
5.01001484 -10.76266610 10.23933372
-0.00002653 0.00130258 -0.00057841
3.49727362 -9.47898628 8.20848778
0.00091206 0.00021605 -0.00006486
-24.04655512 2.66418252 8.96177024
-0.00046681 0.00036438 0.00110426
-24.31151860 5.71769306 9.38945211
0.00062746 0.00067588 0.00117956
-9.60553305 -1.65512351 -2.34963364
-0.00046975 -0.00048907 0.00104379
-10.09970906 -2.55358489 0.22841531
-0.00057020 -0.00032197 -0.00033139
-11.91671592 4.02903739 4.45186375
0.00074992 0.00009218 0.00058332
-10.00680702 3.63118380 2.17624514
-0.00068153 0.00085970 0.00006570
-14.07304629 24.48291895 14.10839616
-0.00067139 -0.00140640 -0.00012965
-15.42610678 24.09964537 16.61971728
0.00116974 0.00064664 0.00125459
-7.52304779 11.05782146 -7.77885628
-0.00013528 0.00127253 0.00041062
-10.56508436 10.46183000 -7.35346878
0.00016170 -0.00036833 -0.00075012
-12.24737375 17.82466173 -8.31398109
0.00002397 -0.00067634 0.00047073
-14.14788789 15.62711383 -8.95291998
0.00036478 0.00093942 0.00065279
21.86208293 9.73801078 -1.03709818
0.00057844 -0.00039772 -0.00060802
24.69626171 10.58646942 -0.00699389
0.00036171 0.00011855 -0.00067177
-30.92744903 13.68492648 5.42404574
0.00083117 -0.00013253 -0.00028835
-29.31889322 12.24656425 7.59206019
-0.00028133 -0.00063638 -0.00000564
-21.96736653 -0.51447087 9.12111408
0.00007232 -0.00085131 -0.00021759
-19.49367541 -1.85812181 10.79534786
-0.00047578 0.00023773 0.00006657
5.40942203 -14.13029043 2.66909172
-0.00058983 -0.00082132 0.00040837
6.50046379 -12.24396263 0.37034110
-0.00113984 -0.00059461 -0.00087202
-11.80362935 15.11870621 -14.05868249
-0.00053778 -0.00061161 0.00075146
-14.28735511 13.42617715 -13.46970267
0.00053575 0.00027455 0.00046750
16.84995066 -29.65020021 -7.68915109
0.00012430 -0.00042846 0.00039447
16.02873842 -26.67424412 -8.61418861
-0.00079150 -0.00138077 0.00008927
26.54690276 3.87251800 -9.78462784
0.00019973 0.00034563 -0.00041740
25.87752246 6.60245170 -9.91241855
-0.00008756 0.00056554 -0.00000115
16.99692168 -13.16831560 -12.56322864
-0.00060182 -0.00016529 0.00017961
18.87792841 -11.36510090 -11.27733207
-0.00089543 0.00106437 0.00029840
3.86375662 -0.63131959 -6.44965790
0.00011335 -0.00001741 0.00006960
5.44496242 -2.00698270 -4.39480424
0.00020204 -0.00013166 -0.00041292
-2.35806124 -5.31067135 18.41524978
-0.00014595 -0.00106703 -0.00080969
-2.19618980 -4.38926187 15.68540643
-0.00041998 -0.00025867 -0.00025092
12.63606299 8.69012970 -22.32426259
0.00010351 -0.00018108 0.00011135
12.99582084 11.46550897 -21.47941630
0.00082874 -0.00013048 -0.00089401
5.63214075 2.49951040 3.10277980
-0.00118772 0.00008233 -0.00039665
6.03481193 2.45419908 5.79802105
-0.00057526 -0.00080939 -0.00053669
15.46824122 5.56590003 -1.77834244
-0.00137205 -0.00012374 0.00006003
16.73733705 6.82729820 0.80694659
0.00083640 0.00092337 -0.00138908
-18.26760615 4.41582585 9.74497753
0.00035522 0.00038799 0.00136109
-15.49203863 5.04760982 9.41520535
0.00023888 -0.00086368 -0.00019166
-3.76517059 -3.08900789 3.47755256
0.00018318 -0.00111701 0.00051917
-2.42511625 -4.61874128 5.55334388
-0.00005391 0.00007549 0.00023998
-7.31543638 0.40632384 -16.69409525
-0.00003947 0.00076703 0.00041167
-6.31063142 -2.11254916 -17.47757689
-0.00018831 0.00082080 -0.00019472
-0.90857270 -19.11303192 -3.28782844
-0.00079469 -0.00073649 0.00038488
2.12466794 -19.28052170 -2.65120291
-0.00102457 -0.00079804 -0.00015837
10.54135808 -2.67869674 -19.96686504
-0.00042838 0.00070676 -0.00074107
13.30476413 -2.67795755 -19.05358469
0.00002688 0.00087216 0.00012508
-13.62707835 -21.02275803 0.69842387
-0.00027588 -0.00065089 -0.00014682
-15.46041774 -19.75379115 -1.33962894
0.00112371 -0.00065428 -0.00026641
-4.10862297 27.03599118 8.42284523
-0.00094605 0.00075602 0.00103708
-5.62737668 28.25189919 6.17652322
0.00047725 0.00090379 -0.00049211
12.02791025 -21.69340668 -5.07646554
-0.00018407 0.00010138 -0.00022015
14.55923938 -22.70672110 -6.04221070
-0.00104729 0.00044618 0.00020264
-12.10052858 14.56357737 5.06762115
0.00008663 -0.00097769 -0.00061437
-10.51652289 16.74136017 4.11735044
0.00053692 0.00072657 0.00007553
7.28376391 -0.55714498 -1.01720155
0.00003098 -0.00102617 0.00032766
7.30771967 -3.55706336 -1.32239570
0.00084942 -0.00016951 -0.00078467
1.73233591 -7.04341058 5.16907862
-0.00114128 -0.00015684 -0.00028445
-0.38472531 -8.83850228 5.81461202
0.00013296 -0.00126778 -0.00084745
-18.31381222 -13.66626831 6.83811088
0.00001030 0.00023400 -0.00103484
-16.78699966 -16.23294479 6.77130559
-0.00046867 -0.00030094 -0.00023999
15.68622825 -7.34549432 -1.12348066
0.00036296 0.00013093 -0.00001995
18.47973032 -8.26014881 -0.78469492
0.00071997 0.00021136 -0.00025594
9.93918053 -5.91814401 -4.21161074
0.00034844 -0.00009945 -0.00000495
11.71889544 -5.32785984 -2.20488026
0.00025239 -0.00060726 0.00013583
0.02667876 1.82632114 16.29543851
-0.00082965 -0.00022866 -0.00008248
1.14278418 0.51030419 13.85846045
-0.00058171 0.00050495 0.00101271
-7.25205112 24.96373193 -10.28564810
0.00039136 -0.00004095 -0.00067824
-5.49791415 23.97460045 -8.10325679
-0.00011487 -0.00040206 -0.00095450
13.37777984 -13.38501462 -11.62572212
0.00011451 -0.00100319 0.00137538
12.52910041 -12.40836567 -14.06912178
0.00033041 0.00006293 -0.00049311
-2.09721941 -10.26522861 0.86568533
-0.00035370 -0.00026222 0.00030840
-3.80617731 -9.45666944 3.30943232
0.00026143 0.00070262 0.00028943
5.58930317 7.69741584 -0.80712432
0.00049300 0.00000808 -0.00101958
5.50270095 6.42208562 -3.59153236
-0.00132109 0.00003435 -0.00038003
-8.48850477 7.16068560 -5.94318140
0.00031217 -0.00014556 0.00079138
-8.09943368 4.33288541 -5.03800089
0.00041202 -0.00100356 0.00048359
7.26144716 -3.67132282 -10.61803652
-0.00047614 0.00061285 -0.00012925
7.99886404 -2.52214309 -12.91398128
0.00039864 0.00025103 0.00048330
-0.55713801 -19.09410530 -22.68634100
0.00045358 0.00054586 -0.00015655
0.04569421 -18.24423668 -19.93035112
-0.00070281 0.00003433 0.00032103
-9.66806595 6.12702821 10.60039352
-0.00132110 0.00040779 -0.00068973
-8.63734132 3.74545518 9.41462029
0.00063739 0.00020335 0.00089578
3.97826840 -5.80064486 15.37082347
0.00004456 -0.00022633 -0.00030530
2.58186892 -7.08610554 12.94155709
0.00110221 0.00019628 0.00029520
1.92076283 1.16738887 29.10706811
0.00046777 0.00039041 -0.00013876
-0.65716222 -0.53041778 29.00485928
0.00010324 -0.00038568 -0.00097008
8.85152002 -14.39722381 -6.75730109
0.00028297 0.00017041 0.00086700
9.88883390 -12.28015765 -4.61819211
0.00097260 -0.00113544 -0.00045432
-15.26233301 -11.09810348 14.59172103
-0.00089795 -0.00004892 -0.00009304
-17.69551887 -9.17599782 13.77751255
0.00047310 -0.00074187 -0.00067126
-24.78963826 7.68039396 13.44447430
0.00041699 -0.00016657 -0.00105712
-23.25813210 9.72354616 15.33064554
-0.00040498 -0.00077138 0.00000538
-3.38810840 -1.04929022 18.12833284
-0.00089175 0.00018364 -0.00092057
-2.10238318 1.35219799 19.04827224
-0.00020831 0.00076505 0.00061286
8.50799235 4.79201818 -31.04609928
-0.00063891 0.00029994 0.00031654
6.15771639 6.13950590 -32.25048384
0.00015603 0.00034796 -0.00090663
24.10546553 -0.04895666 22.73470361
-0.00010376 -0.00041777 -0.00069350
26.44142396 -1.75133059 23.47426397
-0.00029745 0.00114191 -0.00069371
19.87880448 -4.20916020 23.16736442
0.00029986 -0.00003820 0.00044387
17.48016157 -2.50527635 23.15371008
0.00052633 -0.00057315 -0.00015337
20.20568985 -10.18437354 -6.78321384
0.00036160 -0.00004574 -0.00000673
17.35269054 -9.25267601 -5.28041131
0.00046194 0.00014689 -0.00010774
21.60589028 -16.02086625 -5.83164204
-0.00008514 -0.00037409 -0.00055533
19.01379446 -17.15718405 -4.22496330
0.00108987 -0.00003801 -0.00002095
-42.63665870 -5.71573775 1.71306095
0.00012026 0.00172154 0.00017586
-42.91500754 -8.54924358 1.28174075
0.00091138 -0.00002092 -0.00038402
0.58985976 9.87805027 9.43164441
-0.00051649 0.00046076 0.00008848
-2.18233649 9.40737467 9.13743034
0.00002114 -0.00038852 -0.00044625
-12.22949982 -15.30793443 4.41691634
0.00035214 0.00035119 0.00013239
-11.13870587 -15.58684012 6.96617484
0.00015620 0.00050897 -0.00083513