First atomset in PBE400 file s0015/md108.r
-3.10364404 8.45104978 -30.02151070
-0.00017816 0.00007630 -0.00029299
4.56444854 -20.20907997 -2.38520596
-0.00019887 -0.00008379 0.00005989
-11.52652495 8.41103034 -9.24347963
-0.00014758 -0.00029460 0.00008613
4.80384434 21.92331648 -5.99033755
0.00023383 -0.00008148 -0.00000985
-3.85544191 3.36802454 -22.41540286
-0.00012239 -0.00012832 -0.00025317
-7.31957945 7.62792239 0.97523799
0.00020009 0.00029162 0.00029610
-3.99743380 -9.13513574 20.92459314
-0.00016150 -0.00011834 0.00003962
-7.69216935 16.22328302 -10.19076085
0.00014416 0.00015808 -0.00007342
16.27037651 -17.07016098 13.37030526
-0.00016008 -0.00025768 -0.00007326
-18.74679039 7.39270782 5.85924461
-0.00014335 -0.00018624 0.00029426
6.77361703 -4.10160721 8.90235635
-0.00011177 -0.00003966 0.00000334
-0.34082157 -1.83269102 -11.90863021
-0.00023945 0.00037042 0.00002241
-1.41311638 12.49371271 10.35722567
0.00008156 0.00022194 -0.00038966
-34.24455811 -3.85238295 -3.44084484
-0.00002832 0.00016389 -0.00008941
9.36371512 -0.43059345 -18.95184868
0.00031105 -0.00010048 0.00016240
11.41272219 -4.57520168 -16.64625210
-0.00009589 0.00009604 0.00012624
12.46427468 6.48350624 -3.84628352
-0.00032806 -0.00007910 0.00026963
-9.72245379 -10.43164986 8.30571556
-0.00007677 -0.00017620 -0.00022200
-6.80545548 -8.17258155 4.65459680
0.00008852 -0.00006636 -0.00032667
9.27811604 -0.39349737 -0.55339815
0.00002062 0.00045361 -0.00001702
17.74844879 9.66823029 9.72687177
-0.00009944 0.00022058 -0.00016851
-1.62438966 -7.43297785 -17.95983843
-0.00016902 0.00020686 0.00061006
3.96185635 -6.18975794 -8.08167743
0.00021849 -0.00015120 -0.00018217
0.32415638 -2.50813475 3.39144246
0.00004991 -0.00011451 -0.00006563
-23.37115997 -16.00563640 3.29614493
-0.00023111 -0.00012777 -0.00003359
4.09948708 8.18994137 -9.23833030
-0.00013107 -0.00023131 -0.00000025
-9.61132670 -12.53550812 -2.90066057
0.00040040 -0.00006298 0.00002302
13.57189821 1.76904296 5.63179907
0.00010629 -0.00007087 0.00019178
-12.37398458 14.55921680 -4.86492466
-0.00012948 -0.00031176 0.00006048
-7.39491686 -28.27752295 -15.05049298
0.00009032 -0.00018505 -0.00002789
-1.69515944 3.87934851 -13.42763097
0.00018807 0.00001069 -0.00026459
8.35516615 4.58294374 -8.16147053
0.00005099 -0.00020267 0.00009881
-16.17781980 -0.14153326 12.41090834
0.00012518 0.00004045 -0.00014212
-15.79561320 7.45833123 22.23016775
0.00001958 0.00046779 -0.00034032
0.02180593 -23.43397806 16.18613717
-0.00004082 0.00004028 0.00054232
-13.04133693 7.51676339 8.78515131
0.00010320 0.00016146 0.00008886
22.67496660 10.28132655 -2.35699562
0.00007624 -0.00015732 -0.00047712
0.07330663 -18.17050795 14.53098808
-0.00019871 0.00019581 -0.00005676
15.89455234 2.70593459 33.59132930
-0.00007337 -0.00020926 0.00042230
-29.95694875 12.58625375 -6.91806266
0.00010643 -0.00025261 0.00007069
4.18010651 -13.20157531 -27.71049620
-0.00001988 0.00003763 0.00034091
17.76284938 -3.20494396 -6.01235937
0.00014761 -0.00022667 -0.00023171
-16.49322179 10.91513106 3.29346634
0.00018493 0.00000564 -0.00020963
1.74062111 3.10874353 1.69527697
-0.00005035 -0.00001903 -0.00011248
6.59662295 2.58465847 7.98972916
0.00048000 0.00012700 0.00030819
-9.41429012 -21.58398619 22.24839388
0.00041847 0.00034892 0.00012723
15.86984919 17.59518171 0.07193222
-0.00032695 -0.00033394 -0.00006087
-12.89916243 -9.84558753 13.61368367
-0.00044838 0.00034506 -0.00036038
25.97183886 -0.80371743 -15.69629843
0.00003567 0.00023622 0.00006158
-17.68703493 -8.27174537 -27.02833515
-0.00018862 0.00012487 0.00020225
2.24264588 -8.93763452 2.24392628
-0.00019509 -0.00001636 0.00013128
19.37154041 -13.76496159 5.07291121
0.00005084 0.00008875 0.00003894
-23.69235877 16.52285136 12.72171707
-0.00008137 -0.00048294 0.00011170
12.15856577 5.98517311 -19.43601595
-0.00008551 -0.00007031 -0.00007741
-5.82639951 2.54887164 17.47780860
0.00012974 -0.00001242 0.00013380
3.28364529 10.58745451 9.44831857
0.00013476 -0.00028908 0.00008024
6.07153173 -5.61749425 -20.52218649
-0.00042672 0.00007106 -0.00000643
-11.30635824 -0.46998768 -9.98953138
-0.00013109 -0.00030243 -0.00011247
-5.62082847 -0.73665491 3.65293156
-0.00017605 0.00002429 0.00000133
19.19687338 -0.82277169 -14.50897343
0.00015607 0.00026774 -0.00030529
-0.85911515 17.86281590 18.97726191
-0.00022216 0.00011044 0.00040175
2.39604836 19.03433505 -1.09634826
0.00021255 0.00001031 -0.00013064
5.50773855 -8.68975482 11.38247574
0.00023259 0.00020295 0.00006745
10.21981654 -9.14833597 4.52942753
-0.00052957 0.00018557 -0.00010379
-4.27025277 9.69921384 -30.55841368
0.00036275 0.00176499 0.00055726
-2.36742473 8.93572634 -28.39384221
0.00038402 -0.00035312 0.00003720
3.82114259 -19.61354885 -3.91110852
0.00029232 -0.00031932 -0.00021959
3.09522960 -19.96877676 -1.17962312
0.00026227 -0.00003187 -0.00058054
-11.64907588 10.28826676 -9.11567270
0.00029140 -0.00013792 0.00095942
-9.72446888 7.80012664 -9.23105437
0.00084998 0.00104075 0.00032169
6.25708702 22.77007770 -6.76859553
0.00132067 0.00065547 -0.00014030
4.77698612 20.38476293 -7.00395382
-0.00026463 -0.00015890 -0.00032483
-5.35929403 4.50405338 -22.55026031
-0.00149643 -0.00024333 0.00039288
-4.62548691 1.87591353 -21.58778901
0.00031018 -0.00012206 -0.00013970
-6.50015736 8.77582074 2.22724259
-0.00055689 -0.00004267 -0.00025291
-8.19004429 8.98749339 -0.07336548
-0.00053652 0.00020582 0.00043177
-2.69787683 -10.37304328 21.24380904
0.00035677 -0.00004287 0.00030357
-2.68358593 -7.94916447 20.16822823
-0.00008783 0.00018984 0.00059283
-7.53835344 17.63857289 -8.99220593
0.00058482 -0.00053796 0.00035637
-9.53627776 15.80262586 -10.16577107
-0.00041786 -0.00052428 0.00053808
17.67906441 -17.74289017 14.49706813
0.00042375 0.00013702 -0.00010994
16.02678778 -18.39460900 12.12276338
0.00078154 -0.00066723 -0.00040327
-20.39846076 7.32525826 4.89949584
0.00007640 0.00041730 0.00034686
-19.36589340 8.51509272 7.20130219
-0.00024821 -0.00056696 0.00052260
8.32763671 -4.36186318 7.98368602
0.00051322 0.00163576 -0.00020674
7.26168500 -2.88442708 10.27824759
-0.00000180 0.00034924 -0.00007387
-0.26582990 -1.03614202 -10.14127318
0.00137523 -0.00089084 -0.00013599
1.31264455 -1.44566595 -12.84377754
-0.00005607 0.00073593 -0.00052767
-3.09551867 11.70740145 10.67029875
0.00060145 -0.00100138 -0.00033679
-1.27867457 14.17086463 11.38452624
0.00081678 -0.00024025 0.00090222
-35.55114332 -2.89033720 -2.51315993
-0.00014614 -0.00023457 -0.00041455
-34.87725297 -5.49443024 -3.77305350
-0.00055442 0.00006672 -0.00016284
10.27268148 -1.96494757 -18.47269059
0.00037717 0.00010998 -0.00053519
11.02320577 0.59946957 -18.80772812
0.00007883 -0.00049716 -0.00037365
13.03395974 -4.58670936 -15.75588818
0.00068872 0.00024705 0.00005538
11.00796506 -6.32533835 -17.15758090
0.00036181 -0.00034735 -0.00034191
12.91890954 4.92161111 -2.77278652
-0.00022056 -0.00095006 0.00035402
12.15869868 5.96747643 -5.60730753
-0.00009906 0.00033748 -0.00119209
-10.94224467 -10.32616145 9.77249853
-0.00051225 -0.00014700 -0.00018374
-10.81479599 -10.38217751 6.82797937
-0.00031922 -0.00011223 0.00061552
-5.07243526 -7.47307766 4.56099678
0.00089433 -0.00032312 0.00052560
-7.56921185 -7.43680993 3.20904245
0.00040648 -0.00004773 -0.00026544
9.12984603 -0.12258772 1.29876447
-0.00043949 -0.00002607 0.00010663
7.82667523 0.51033129 -1.30465613
0.00006796 -0.00072095 -0.00007095
16.49534151 10.98822528 9.19504253
0.00063258 -0.00076025 0.00026238
17.26789401 8.74366090 11.25221693
-0.00031227 0.00046239 0.00034705
-0.26180900 -8.26946301 -18.88001832
-0.00005581 0.00036116 -0.00012486
-1.75616928 -8.41726040 -16.37300669
0.00070289 0.00044304 -0.00030413
4.95639405 -7.03158539 -6.74675964
0.00132499 -0.00031347 0.00009498
4.62397457 -7.20190962 -9.69617435
-0.00008699 0.00037336 0.00073431
-0.72088879 -3.85785583 4.00522485
0.00049243 0.00107555 -0.00016748
1.16441353 -1.77751781 4.94436548
-0.00080314 -0.00025703 0.00069262
-24.83170826 -15.15017180 4.16415795
0.00008314 0.00074227 -0.00007883
-24.01135003 -17.79624354 3.11013646
-0.00055068 -0.00061939 0.00125231
2.53615529 7.09858095 -9.14635991
-0.00061951 0.00043871 -0.00053781
5.50825187 6.99099944 -9.40085497
-0.00128777 -0.00067334 0.00102031
-8.13188883 -11.71604813 -3.66392739
0.00007699 0.00105599 -0.00031746
-9.87004799 -14.25225579 -3.68795657
-0.00063422 -0.00027844 0.00014864
14.92901852 1.09008428 4.53311391
0.00011342 0.00066767 -0.00071404
13.32726813 3.56629661 5.13015482
0.00031020 -0.00010463 0.00046789
-14.25286982 14.71887033 -4.42350794
-0.00040780 -0.00025167 0.00007233
-11.43433999 13.06102027 -3.90482159
-0.00047414 -0.00072183 0.00005258
-7.38924344 -29.00382804 -13.18562157
-0.00033167 0.00013654 -0.00027993
-6.94215079 -29.94470308 -15.89621096
-0.00028429 0.00024941 -0.00028475
-0.87335551 2.32566042 -14.04114726
-0.00076352 0.00004880 -0.00091147
-3.11598812 4.12128812 -14.74908799
-0.00053531 -0.00040201 0.00045864
9.74527749 5.15365904 -9.08675853
-0.00023125 0.00097583 0.00042007
8.04218130 2.80857348 -8.83968209
0.00005234 0.00035047 -0.00125326
-16.76367011 0.99609404 11.05942159
0.00047912 -0.00002724 0.00047555
-14.35674907 -0.22180804 12.28793058
-0.00079996 0.00030925 -0.00029919
-14.28067329 7.19057740 21.12129599
-0.00086742 -0.00003954 -0.00065258
-16.79603691 6.01085709 21.85413450
0.00038758 -0.00045095 -0.00053251
0.22270148 -21.55760371 15.88637255
-0.00122445 0.00021966 -0.00019472
1.52558673 -23.79496416 17.25243984
0.00075585 -0.00142298 -0.00043824
-14.81968564 8.14071591 8.61949885
0.00019980 -0.00107972 -0.00022081
-12.51147121 8.14099387 10.39011414
0.00035007 -0.00066267 -0.00065035
22.66546183 9.40923883 -0.79258257
0.00026693 -0.00064672 -0.00064774
24.41381020 9.90358175 -2.88895556
0.00140452 -0.00034716 -0.00091284
-1.16391922 -17.27246255 15.48355324
-0.00106379 -0.00094945 -0.00070268
-0.77270546 -18.55300737 12.82474669
0.00079783 0.00023542 0.00148758
14.52948305 2.10593280 32.37975438
-0.00050673 -0.00022464 0.00029437
17.16084940 1.30756458 33.70731576
-0.00023173 0.00024871 0.00008879
-30.33293334 13.94808068 -8.08834843
0.00036529 0.00105629 0.00005308
-28.99336971 13.52628055 -5.32023332
0.00035304 -0.00104454 0.00148217
5.05721797 -14.36820650 -26.66852019
0.00039995 0.00007641 -0.00055663
4.05188140 -13.74775184 -29.50232888
-0.00071449 -0.00001159 -0.00054556
19.40053464 -4.14234318 -5.72881548
-0.00025162 0.00009030 0.00042133
16.59187102 -3.70199280 -4.76483052
0.00042324 0.00025137 0.00017614
-15.98286640 9.96085992 1.75561730
-0.00002142 0.00027343 0.00062553
-17.31303657 9.41697556 4.26271558
0.00005749 0.00028129 -0.00032141
0.10762576 2.92318348 1.04920040
0.00060684 -0.00074076 0.00002162
1.90898262 1.86952683 2.98971058
-0.00044260 0.00004191 0.00143259
7.35557412 1.44244484 6.74259924
-0.00013845 0.00038773 -0.00001515
6.37641408 4.17463858 7.19369667
0.00067654 -0.00109826 -0.00078937
-11.11380689 -22.18071010 21.80095829
-0.00061836 -0.00051109 -0.00021887
-8.27431173 -22.86636615 21.61491231
0.00082318 -0.00052889 -0.00115175
17.32586180 17.00710009 -0.93406776
0.00029038 0.00045523 -0.00000230
14.57793727 18.38630596 -0.99266093
0.00077967 0.00048988 -0.00009113
-13.11609137 -9.13630632 15.44257605
0.00010351 -0.00013065 -0.00043469
-14.45861910 -9.71255919 12.63737309
-0.00035017 0.00085382 -0.00011248
27.37231885 0.72051345 -15.94438670
-0.00071311 0.00035666 -0.00049740
27.04218273 -2.24950794 -15.70080712
0.00090839 0.00071776 0.00024646
-18.56896571 -7.26520615 -25.63544325
0.00062594 0.00000399 0.00029558
-18.22924972 -10.13268193 -26.57222001
-0.00010515 -0.00021167 -0.00114794
3.42761905 -7.65968204 2.64271104
-0.00008108 -0.00041220 -0.00047872
3.03821857 -10.52587811 2.77938294
0.00083609 0.00024662 0.00036610
18.68595214 -14.06888222 6.82284483
0.00037855 0.00051077 -0.00043243
18.59374223 -12.06174631 4.67590464
0.00044973 -0.00061065 0.00032324
-23.63929348 18.31343715 12.20281621
0.00023365 -0.00019368 -0.00042557
-22.11790123 16.32755323 13.70654547
0.00014846 -0.00000989 0.00031612
11.61426896 7.03293470 -17.99512978
-0.00032605 0.00012599 -0.00007644
13.22893855 6.91845185 -20.57522039
-0.00162655 0.00068832 0.00106728
-5.08726049 0.82032402 17.39048947
0.00012583 0.00029021 0.00072253
-5.11917344 2.96002886 19.19499927
-0.00046051 0.00072269 -0.00060506
1.55078665 10.95953551 9.80915070
-0.00031900 0.00031691 0.00008933
3.82233992 9.46825047 10.82022859
-0.00009058 -0.00023068 -0.00038887
7.37996947 -6.85670671 -20.82508551
0.00060079 -0.00121975 0.00016232
6.70387158 -4.34144238 -19.38030978
-0.00065069 -0.00023003 0.00105532
-10.27758427 0.91009148 -10.62659762
0.00040726 0.00070462 0.00008489
-10.83816850 -0.53148978 -8.16596393
0.00084439 0.00005236 0.00002833
-6.58561306 -2.29694961 3.57748452
0.00021924 0.00046952 -0.00089682
-4.76028538 -0.65116178 5.34652312
-0.00068668 0.00073551 -0.00106514
18.11303822 -2.31465734 -14.34084657
0.00006247 -0.00067245 0.00014774
20.78388968 -1.23824050 -13.64490819
0.00052923 0.00135559 0.00072253
0.36288062 17.27260961 17.65965083
-0.00042317 0.00035810 0.00060306
0.38492822 18.16615069 20.44384247
0.00076132 -0.00011253 -0.00029414
1.96559953 19.48518692 0.64430797
-0.00040337 -0.00147455 -0.00031497
2.99148726 20.53688535 -1.91124624
0.00062011 -0.00079074 -0.00004442
4.06169987 -9.76661792 10.96323044
0.00144529 0.00113847 0.00061943
5.54291017 -7.36354072 10.00780218
-0.00015750 0.00016982 0.00024586
8.90748223 -10.63741627 4.11589786
0.00016296 0.00009851 -0.00141614
10.99817101 -8.95498506 2.78553935
0.00058773 0.00078636 -0.00010297