First atomset in PBE400 file s0013/md090.r
-9.92623769 -13.56932032 12.00099396
0.00004288 -0.00017704 0.00027479
19.68671375 -3.23246007 29.49700630
0.00007715 -0.00016243 -0.00046800
15.56964193 -7.65956725 17.77943076
-0.00016492 -0.00060919 -0.00029178
-13.66441991 -21.92473334 11.15830972
-0.00005620 0.00019018 0.00009052
-15.49570436 -5.18912665 24.99791065
-0.00006837 0.00006854 -0.00021678
11.51977508 -13.83739848 4.95430157
-0.00026046 0.00013045 0.00001060
26.30620986 11.52917300 -11.55479338
-0.00022777 0.00011374 -0.00016124
2.22209221 5.04458911 16.44684714
-0.00009009 -0.00021960 -0.00017434
-3.88568406 2.35603196 6.36746979
-0.00018216 -0.00019391 0.00022810
-29.11218183 3.18439101 1.73997826
-0.00015875 0.00033784 -0.00009045
-5.14329978 -2.88260555 11.06367097
0.00001561 0.00013001 0.00029653
15.95242049 22.17930250 0.20371987
0.00029007 0.00046417 -0.00000018
-7.52219225 14.69979109 -10.69229714
0.00016237 -0.00019406 -0.00007065
-17.29362985 17.53758500 -9.93876299
-0.00014674 -0.00041870 0.00013374
11.81340693 15.28815077 -25.33811471
0.00021029 -0.00006550 0.00005568
14.59494161 -1.63751741 5.57260708
0.00011176 0.00022255 -0.00036017
0.81144298 8.93683770 -0.92384613
0.00007899 0.00005929 -0.00048640
33.17797451 1.58678360 -17.70628853
0.00012464 -0.00019265 0.00000631
0.70654582 -29.75583017 2.47879253
0.00040902 0.00005159 0.00012379
-3.78136012 14.31605811 24.84696067
-0.00021464 -0.00027748 0.00006099
-14.56794463 15.90124692 7.20350498
0.00003033 -0.00007803 0.00031931
12.03232906 19.55184237 -5.34952263
0.00019389 0.00009666 0.00009211
-2.77983291 -12.10162375 -17.80315902
-0.00025841 0.00005313 -0.00004582
19.96835651 -1.57807161 -3.39631606
0.00006496 -0.00010565 -0.00002652
30.02485414 -10.48343620 2.96736046
0.00000527 -0.00023520 -0.00005175
4.25808358 6.47464785 20.41441015
-0.00006026 -0.00021433 -0.00007721
-2.42155095 -6.48968404 12.80402646
0.00028586 -0.00016986 -0.00028434
-7.65923483 -6.23686806 -21.33675689
0.00013167 -0.00000500 -0.00008879
23.29849946 -8.89086167 -14.86591419
-0.00012780 -0.00019102 0.00006406
-2.85736827 -6.68605603 -5.35485118
-0.00020853 -0.00010811 0.00000354
-3.02336137 -20.48404725 -6.71127105
-0.00032046 -0.00016914 -0.00047019
-23.08891368 -2.08201199 23.03918352
-0.00021337 0.00008456 -0.00016165
-9.55952685 -19.72062434 8.80678818
-0.00000449 -0.00019145 -0.00024829
1.77523432 8.81192844 4.29513100
0.00000457 -0.00015283 -0.00013567
-9.98482097 -5.68580215 9.19564534
0.00007882 0.00010814 -0.00015422
17.27552714 1.86131494 12.83555729
-0.00007703 -0.00018759 0.00002629
-1.47292347 8.50286983 -9.57773066
-0.00030439 -0.00006878 0.00014074
9.39771951 11.10205544 9.09510155
-0.00010295 0.00007818 -0.00016990
-9.69727281 -18.19993386 -2.54307666
0.00024455 -0.00038732 0.00029980
-3.10382110 29.45447082 -1.70981642
0.00042583 -0.00027310 0.00002864
30.75639586 -21.42960875 -4.16041279
-0.00009915 -0.00014940 -0.00007493
4.03162128 -2.13631138 -4.25349929
0.00000438 -0.00000551 0.00006002
13.69296762 24.60851117 -6.25115796
-0.00002463 0.00041160 -0.00005777
-17.34605113 -1.83353024 5.42163765
0.00011088 -0.00031842 -0.00012759
-5.32480254 7.56216263 -12.91357272
0.00014762 0.00007429 0.00046177
-30.50926273 -13.57349387 21.72810489
-0.00008936 -0.00004500 -0.00014402
-15.59654068 -13.29976249 -3.88251226
0.00000963 0.00047048 -0.00004250
-11.88503393 10.74428382 -0.17506054
-0.00027202 0.00020636 -0.00012980
2.86763773 4.22785700 11.74543342
0.00033496 0.00006910 -0.00012942
-13.13283854 -3.97681928 -34.19234701
-0.00004670 -0.00009751 0.00015666
-19.67258560 13.62179351 -7.10316075
0.00003596 -0.00000918 0.00059036
-4.75984922 10.24495148 -6.53194772
-0.00017933 -0.00017015 0.00022530
25.07143857 -0.42241185 11.92289155
0.00053590 0.00006954 -0.00014511
0.45708536 -9.67432229 -26.94675010
0.00022227 0.00000578 -0.00004554
4.12519876 -7.75809783 -0.52895819
-0.00004665 -0.00014625 0.00009705
-13.07329253 22.16416385 22.58348927
0.00025814 0.00014356 0.00028189
13.23231183 28.22313433 2.72484855
-0.00014002 0.00020241 -0.00011965
8.11270606 4.99039138 -8.48478633
0.00016202 -0.00022004 0.00002864
-16.99194365 -15.39181176 -12.01423085
-0.00014896 0.00049709 0.00000553
2.65520097 1.47011608 -20.42018969
-0.00010160 -0.00032052 -0.00017710
0.34376842 4.66008704 29.46393956
-0.00008218 0.00022367 0.00006975
11.99738633 -15.94860712 -6.87772287
0.00010373 -0.00000026 -0.00010706
-7.97705730 -10.50225814 5.97722199
0.00002342 0.00002353 0.00027507
3.13917765 -4.41552437 -14.34186306
-0.00025527 0.00009690 -0.00001338
-8.34813584 -14.40777825 11.50740620
0.00027809 -0.00092411 -0.00039145
-9.11688741 -11.84793512 12.12942413
-0.00029836 0.00114749 -0.00006766
17.97322056 -3.10094347 28.85583876
-0.00027674 -0.00081952 0.00108122
19.99900578 -1.55810191 29.84223720
0.00052826 -0.00012538 0.00054891
14.52404597 -8.40120486 19.27107343
0.00070225 0.00012150 0.00070092
17.49100319 -7.55453434 18.09300699
0.00084425 -0.00080368 0.00102190
-12.14465701 -20.93000841 10.87966438
0.00028630 -0.00070514 0.00105954
-14.51069899 -20.82833707 12.37047942
0.00098134 -0.00013534 -0.00035442
-14.55250891 -5.97087637 26.35282543
-0.00004201 -0.00010949 0.00067117
-14.31584130 -3.76961480 24.43845248
-0.00006396 0.00025731 -0.00102328
10.02803409 -13.50959192 5.86085495
0.00004201 0.00040191 -0.00053956
12.84513789 -12.80974783 5.93813208
0.00021721 0.00069862 -0.00053043
27.69978817 10.25084802 -11.97791836
0.00046318 0.00061839 0.00083831
24.66423663 10.61704931 -11.21582616
-0.00003541 0.00000893 -0.00014005
2.84063545 5.85837215 18.05783296
-0.00012191 0.00153053 0.00005528
0.44160675 4.37802772 16.62258940
0.00060551 0.00012978 0.00006747
-5.06697862 3.19202483 7.38591123
-0.00010957 0.00066390 -0.00027689
-2.26738549 3.40782054 6.28078417
-0.00062354 -0.00105547 -0.00003893
-28.09326643 2.77945813 3.40415899
0.00083260 0.00010994 -0.00013693
-30.75843100 4.08595848 2.12753918
0.00087801 0.00025627 -0.00037488
-6.83913606 -3.34175598 11.33787699
0.00017254 -0.00023937 0.00025338
-4.90688681 -3.37971362 9.15345627
0.00043187 0.00102810 0.00055852
16.02876904 20.74056086 1.48133325
-0.00043886 0.00042192 0.00019732
17.00950548 23.54215297 0.94067205
-0.00005559 -0.00072041 0.00160693
-5.72494916 15.15755689 -10.45596742
-0.00088154 0.00072821 -0.00036015
-8.18666886 15.24513280 -9.09064264
0.00006078 -0.00026769 -0.00006366
-18.00013661 16.27978672 -8.77834075
-0.00037330 0.00097151 -0.00139877
-18.50552096 17.72959899 -11.36468689
-0.00060150 0.00089738 0.00101315
11.54691889 13.67487015 -24.48536931
0.00064875 -0.00052433 -0.00007906
10.41290968 15.91492974 -26.36591754
-0.00048317 -0.00034221 0.00030438
13.99295936 -2.73828409 6.88786196
0.00019901 -0.00079053 -0.00057307
13.34335487 -0.24785858 5.29595529
-0.00011463 0.00015511 0.00025944
1.40389650 9.22450882 0.76344383
-0.00036266 -0.00081138 -0.00012461
-0.71650826 7.73106192 -0.94031366
-0.00187170 0.00027112 -0.00136718
31.61570153 0.45436461 -17.74138308
-0.00004785 -0.00023625 0.00067967
33.11534038 2.01959452 -15.80695110
0.00037330 0.00166865 -0.00038376
1.92674451 -30.89990319 1.93479842
-0.00053497 0.00008783 0.00027597
0.94456465 -29.81197862 4.27559864
0.00000359 0.00019030 0.00045485
-3.72456545 13.07225664 26.33122347
0.00047437 0.00069448 0.00030912
-1.98031715 14.88777587 24.94497557
0.00006412 -0.00065314 0.00094441
-16.06558399 16.80162081 7.69107409
0.00069461 0.00069894 0.00069545
-13.21629094 16.96872576 7.84341899
0.00000003 -0.00044628 0.00041150
11.31854419 19.72859521 -7.07423696
-0.00056789 0.00023459 0.00008824
13.52423316 18.30534555 -5.49741516
-0.00025181 0.00086434 -0.00061481
-1.22522838 -12.70300913 -18.88275514
0.00056442 -0.00013329 -0.00115752
-1.83898461 -10.79573625 -16.74090368
-0.00069190 0.00048897 -0.00003191
21.61598309 -1.84855893 -2.47840205
0.00008373 -0.00034579 -0.00128407
18.81824872 -1.65528585 -1.90372670
-0.00115428 -0.00015026 -0.00039904
29.48561172 -9.37165424 1.55201371
0.00017922 -0.00022925 0.00078577
31.19800002 -9.65927652 4.03479484
-0.00021674 0.00031918 0.00046175
2.74393224 7.42040408 21.24231957
-0.00008969 0.00042586 0.00041211
5.31534510 7.93192087 20.06420464
-0.00066161 -0.00034219 -0.00029352
-3.39957364 -4.98078691 12.47627590
-0.00039936 -0.00044477 -0.00006236
-2.07956174 -6.43643268 14.61161791
0.00087357 0.00018275 -0.00027597
-5.96211373 -7.00006628 -21.66057320
-0.00024026 -0.00004338 0.00024191
-8.64281091 -6.54104238 -22.93838814
-0.00025605 0.00040952 0.00065295
24.43261360 -9.98829455 -13.88060135
0.00021785 0.00064201 -0.00020541
22.13758768 -8.62554687 -13.48183975
-0.00032646 -0.00004598 -0.00034131
-3.03661200 -5.00766429 -4.84191317
0.00072876 0.00068888 -0.00081768
-1.38663701 -7.62917284 -4.68602539
0.00028730 -0.00061444 0.00004504
-3.55411467 -22.04284880 -5.71957590
-0.00044389 0.00013216 0.00043773
-4.08195790 -20.34796675 -8.18316017
0.00018101 0.00079440 -0.00093365
-22.47569062 -3.49006791 24.21100424
-0.00076909 0.00018186 0.00082654
-21.69815769 -2.12118161 21.64466506
-0.00067549 0.00086911 -0.00111506
-8.04314107 -19.47024168 9.92690189
0.00038261 -0.00062227 -0.00035399
-10.05596755 -18.07794197 8.35694885
0.00008448 0.00167750 -0.00049507
3.44817227 9.27546718 4.86742072
0.00016672 0.00000254 0.00025854
1.32986692 7.17549012 5.00261702
0.00071300 -0.00018287 -0.00060999
-11.03024078 -4.90694343 10.62868046
0.00021720 -0.00072546 0.00050540
-9.32892890 -7.31501425 9.83420819
-0.00031216 -0.00023422 0.00016601
18.00410731 0.44911036 11.89613504
0.00054151 -0.00040825 0.00035098
16.02180979 0.96556170 14.00564615
0.00040175 -0.00054712 0.00033576
-2.93290815 8.83351420 -8.45862892
0.00035694 0.00056141 0.00002271
-0.25884470 7.27724907 -8.86763425
0.00006455 0.00049577 0.00007633
9.11521200 12.99963488 8.81335881
-0.00041275 0.00086140 -0.00024054
11.09694455 11.06981197 9.98563618
0.00067984 0.00067624 0.00046542
-9.10406370 -19.77352864 -3.19597480
-0.00026793 0.00088951 0.00032774
-10.42741942 -18.49024023 -0.87850319
0.00051365 -0.00033687 0.00010399
-2.71328445 28.52132739 -3.30123188
0.00137901 -0.00060004 0.00130949
-3.94731127 28.11608867 -0.67172248
0.00024009 0.00133956 0.00047378
29.70673587 -20.15190357 -3.38717915
-0.00034952 -0.00051812 -0.00004483
31.89896696 -21.90163469 -2.80916351
-0.00104327 -0.00012929 -0.00024611
3.59089404 -2.92606340 -5.87018495
0.00046096 -0.00051582 -0.00020020
4.93683113 -0.49496014 -4.60266090
-0.00012075 -0.00040221 0.00095153
12.15666256 25.50376999 -6.71725194
0.00101830 -0.00002859 -0.00000445
13.10727044 22.86385695 -5.83877308
0.00037431 -0.00057818 0.00072445
-17.15320143 -2.98098969 3.92782091
0.00049461 0.00040062 -0.00052061
-18.42412130 -2.85886561 6.63337065
-0.00025642 0.00002505 0.00028402
-3.90343185 7.75186582 -11.74678220
-0.00083289 0.00081108 0.00097970
-4.73103160 8.60661192 -14.34836533
-0.00042691 0.00001540 0.00053422
-29.93635613 -11.98015100 22.27257376
-0.00034526 0.00073108 -0.00040828
-29.46291714 -15.03567537 22.35392684
-0.00074617 -0.00031011 0.00023762
-14.23858195 -13.86151836 -5.05746281
0.00039743 0.00033167 -0.00002889
-14.37379104 -12.95345234 -2.40015372
0.00001802 -0.00039961 -0.00010327
-10.49193976 9.91771794 -0.96194777
-0.00074258 -0.00017649 0.00062186
-11.78454914 10.46514239 1.62365175
0.00082235 -0.00075180 0.00014505
2.96371209 4.70837605 13.69079273
0.00053312 -0.00025864 0.00037112
4.39146840 5.03724434 11.10836685
0.00026369 0.00079274 -0.00014868
-14.77652546 -4.80494034 -34.02153989
-0.00043316 -0.00062017 0.00072857
-13.29197608 -2.12863652 -34.42785793
0.00043480 0.00014538 0.00025570
-18.55118647 12.58656477 -5.95535766
-0.00011555 0.00012223 0.00038014
-20.13097874 12.40310843 -8.43148498
-0.00015334 0.00014819 -0.00060776
-6.17952134 9.46986676 -5.68081254
-0.00072220 0.00041309 0.00108958
-4.79699108 11.91649376 -5.90101961
-0.00041747 0.00120323 -0.00076917
25.42158288 1.38708237 12.00065065
0.00009281 0.00023706 -0.00023363
23.49601001 -0.43191841 12.76081435
0.00036797 0.00086321 -0.00048648
0.28212497 -11.48957427 -26.25844794
-0.00004355 0.00009282 0.00034767
1.59915198 -9.84806347 -28.45768390
-0.00036860 -0.00130705 -0.00096656
5.11407281 -6.53981560 -1.54821753
0.00034038 -0.00028484 -0.00023243
3.07619674 -8.77535060 -1.73376463
0.00084109 -0.00066013 -0.00051824
-12.69559208 21.25413935 20.92900623
0.00021662 0.00115109 0.00031217
-11.29440932 22.58062020 23.03987319
0.00071270 -0.00025659 -0.00003413
12.45218036 29.85597554 2.83567266
-0.00037395 -0.00025935 0.00004635
11.94691921 27.15911328 3.68409821
-0.00088750 0.00014077 0.00013157
7.56132378 4.09027841 -6.98312581
-0.00153985 -0.00010796 -0.00044284
9.81662799 5.70482577 -8.39580404
-0.00062092 -0.00006951 0.00023205
-16.87957442 -16.26935416 -10.32144442
0.00020796 0.00064883 -0.00005990
-15.45061352 -14.68637588 -12.61207714
-0.00029120 0.00048616 0.00057319
1.93591448 -0.09436460 -21.08850700
-0.00058010 0.00062809 0.00018776
4.21316737 0.78351595 -19.48168012
0.00021128 0.00099569 -0.00044274
1.32950916 3.24407118 28.59221011
0.00000667 0.00003688 0.00085200
0.71039644 4.31037274 31.27259053
-0.00102456 0.00028688 -0.00058468
12.70025200 -14.93712683 -8.29145278
-0.00043162 0.00068294 0.00064074
13.10983227 -16.33217751 -5.46956481
-0.00017741 -0.00042710 -0.00050464
-8.10475657 -8.70139338 5.48195300
-0.00001108 0.00114806 0.00016780
-6.39611591 -11.25957813 5.71733025
-0.00002964 -0.00032041 -0.00079204
2.71865651 -2.88074229 -13.37503835
-0.00011950 0.00029396 0.00021549
1.71759533 -5.57333562 -14.25862648
0.00020635 -0.00055788 0.00073664