First atomset in PBE400 file s0016/md044.r
-10.52160053 2.83315639 -10.75030813
0.00021434 0.00009455 0.00004664
-14.39510810 -1.98917340 -4.33191036
-0.00040298 -0.00017250 0.00000158
-4.90696891 16.25892362 17.46714707
-0.00013333 -0.00008285 -0.00002842
15.09359250 19.04411164 9.74638117
0.00032212 -0.00009316 -0.00037468
7.02316625 21.96113994 2.41781450
0.00000398 0.00002004 0.00007861
-5.56323931 24.39548640 -3.83930722
0.00043945 0.00012279 0.00024895
-10.64394229 16.10045156 -18.32925162
0.00002148 0.00001846 0.00005661
6.97914716 13.11846273 -8.88289186
0.00015284 -0.00013949 0.00008777
6.74844289 -4.23743853 9.96535731
0.00010386 0.00006412 -0.00017752
14.20970091 -7.41229803 13.46797305
-0.00039425 0.00041658 -0.00016952
-2.37627498 -10.39935399 8.11931929
-0.00032285 0.00019123 -0.00003011
14.48283065 7.23067222 -12.26455320
-0.00037404 -0.00011068 0.00010188
0.93743127 -26.13464625 -0.13027087
-0.00040079 0.00019577 0.00005062
5.10855493 -29.17390170 1.75528302
0.00031265 0.00029449 0.00000101
-4.04502556 -25.58587437 8.17103173
-0.00025629 0.00034177 -0.00005265
13.75683963 2.44356108 3.66113749
0.00011533 0.00009342 0.00019607
1.71945880 -3.18353853 9.58359963
-0.00010110 -0.00026524 -0.00001940
7.50188287 7.40080660 1.27883700
0.00002698 -0.00004234 -0.00009062
-6.16133744 -0.45701304 14.82174493
0.00016556 0.00010633 0.00008849
-15.95479721 1.64884838 -16.70587296
0.00028205 0.00039062 -0.00034272
3.87964173 6.92334306 -14.97193049
0.00016651 0.00050058 -0.00006897
2.95081283 19.76066137 -6.27260972
-0.00004423 -0.00016912 -0.00003688
2.88821179 -12.82377308 2.51910591
0.00005695 -0.00005363 0.00005079
-2.98320341 -5.84350602 5.09477867
0.00006997 -0.00021040 -0.00018532
-0.69618279 -5.49142235 14.29719388
-0.00002096 -0.00006800 -0.00002418
28.78264027 4.60942686 14.69248232
0.00019682 -0.00023882 -0.00009439
0.78120236 -16.38083271 21.80160365
-0.00013817 0.00000122 -0.00032618
-8.90725180 -6.12118504 -0.93296549
-0.00008041 0.00030841 0.00005114
-2.11699079 4.67986222 9.23438741
0.00009023 -0.00038958 0.00008215
-24.29163905 10.97886584 -9.89468925
-0.00018644 -0.00032088 -0.00004583
-5.88710913 8.68805936 -16.66753817
0.00027210 0.00009309 -0.00040134
7.09360880 -5.52718892 -7.93033563
0.00001024 -0.00033458 0.00062125
2.98677497 -9.59398376 6.29653506
0.00003613 -0.00001027 0.00008312
-15.24886960 -8.21734339 6.86905030
-0.00000429 -0.00001125 -0.00025875
2.65603009 0.30615541 19.39191343
-0.00018456 -0.00013194 0.00005483
-8.16668638 12.66788480 1.03584258
-0.00003958 0.00006389 0.00029309
-8.53005306 4.93716358 -2.47533330
0.00006542 0.00004959 -0.00023672
2.74973670 15.88829568 -3.22317944
-0.00004781 -0.00029859 -0.00001613
2.50782372 -8.75894306 -11.93115074
-0.00020025 -0.00013398 -0.00009132
-0.38787846 -15.01266108 6.22756649
-0.00005133 0.00025079 -0.00039308
-3.67310065 -4.06706192 -1.92826253
-0.00001030 -0.00011921 0.00004765
-16.67309481 4.05034749 19.53018406
0.00016440 -0.00020469 0.00010189
-3.24798881 7.25283105 1.77228205
0.00029856 0.00001549 0.00036519
9.93684856 9.86899607 -2.56195503
0.00008997 0.00005317 -0.00001398
-21.06038281 1.84737455 7.52712374
0.00016572 -0.00026713 -0.00034218
10.46293397 13.22775276 -12.32443114
0.00034230 -0.00010201 -0.00000351
8.29250915 15.03674924 -3.00603469
-0.00011255 0.00017512 0.00001419
23.50619058 -12.21003274 -4.90365112
0.00009536 -0.00032658 -0.00040135
14.81432408 7.23644879 -20.59348516
0.00000261 0.00005116 -0.00023611
17.45805920 -11.51557249 -9.59763921
-0.00034894 0.00016478 0.00010191
-18.01038179 9.73138749 -5.33413458
0.00023215 0.00008345 0.00002631
-26.31102105 6.61603940 -8.81273051
-0.00057332 0.00002592 -0.00031691
-4.64488593 2.24457945 -18.14163383
0.00040532 0.00003267 0.00065254
8.40412554 6.43265768 6.52791715
-0.00004788 -0.00008728 0.00009536
-9.78828329 -4.06705636 -6.08019254
-0.00013464 -0.00010001 0.00008445
11.82320354 -13.50116862 7.44171903
-0.00020707 0.00018791 0.00031662
14.64498136 8.76365016 -5.12714246
0.00012547 0.00024727 -0.00021009
-11.70901762 2.82186318 -4.94312645
0.00000893 0.00046969 0.00021701
11.60015647 -25.35573085 -23.10839534
-0.00009203 -0.00014053 -0.00015022
-24.37710280 3.59803312 -5.03024002
-0.00007230 0.00001464 0.00019846
-4.87124766 -11.51717685 -3.42223489
-0.00022730 0.00019127 0.00011588
-10.85507474 -0.15471240 8.70800024
0.00021483 -0.00002994 -0.00003837
-0.05745916 1.86639408 3.08727218
-0.00005446 -0.00031790 0.00004294
4.72385325 2.62764197 1.12316981
0.00021045 0.00001240 0.00000945
-9.56856007 4.32391379 -11.37156128
-0.00036192 -0.00013087 0.00015722
-10.45888427 1.55178787 -12.13433434
-0.00013697 -0.00021233 0.00066919
-13.80254318 -1.68664277 -2.65906181
0.00020400 0.00004469 0.00008027
-14.16058772 -0.33321881 -5.05107953
-0.00060947 0.00037313 0.00001518
-4.03208201 17.55510368 18.70629031
0.00058046 -0.00003570 -0.00047136
-4.12653434 16.73138577 15.79401083
0.00012760 -0.00001752 0.00043475
14.74755944 18.39445182 11.48989338
-0.00034496 0.00021377 -0.00003103
14.85784952 17.56439971 8.58905193
0.00054543 -0.00027526 0.00000921
6.26841817 23.53004858 1.85549612
0.00084877 -0.00082666 0.00020185
8.56245993 21.40291612 1.54305057
-0.00052791 -0.00088035 -0.00020146
-5.62683343 23.88304292 -5.57400636
-0.00051554 0.00033838 0.00014359
-6.86596129 25.75471085 -3.37319152
-0.00068160 -0.00055272 0.00083718
-12.43168089 15.45451656 -17.94807954
0.00009433 -0.00110950 0.00050217
-11.05169975 17.92566397 -18.41134632
0.00060018 -0.00074318 0.00035575
6.40452379 12.03940004 -7.52252234
-0.00027560 0.00057663 -0.00152028
7.18982982 14.90228050 -8.08456351
-0.00118617 -0.00065556 -0.00098303
4.84965476 -4.01907998 9.95776629
-0.00036295 -0.00067145 -0.00007012
7.31262726 -3.91528663 11.62391132
0.00075720 -0.00062509 -0.00137169
15.68557475 -8.56992230 13.22354543
-0.00010697 -0.00018052 -0.00061945
14.38495857 -6.38830314 15.04608368
0.00001120 0.00031716 0.00002243
-2.45221603 -10.48666010 9.87415112
0.00023217 -0.00075362 0.00012569
-1.54803728 -12.05101428 7.41948783
-0.00048595 0.00025039 0.00130625
14.58275386 8.85865890 -11.37238173
0.00025294 -0.00098400 0.00009973
13.49123556 7.68760126 -13.81634629
-0.00101058 0.00058920 -0.00169991
1.90040911 -24.85094019 -1.20764394
-0.00051876 -0.00147402 0.00006537
2.31535636 -27.25580766 0.72591111
0.00034476 0.00088612 0.00010224
4.79408985 -30.16848470 3.34954493
-0.00018532 0.00005665 -0.00067097
5.73372628 -27.41621251 2.34585999
0.00017498 -0.00091366 -0.00023544
-5.56270632 -26.50160382 9.18169684
0.00016266 0.00004962 0.00003786
-3.79634850 -26.80629310 6.74400795
-0.00075526 0.00149457 0.00040541
13.46430971 4.31107400 3.05624112
-0.00045662 0.00015067 0.00081078
12.54138635 2.26499359 5.03057463
0.00083247 -0.00117309 -0.00090799
1.65135826 -1.41655102 8.99258006
-0.00033692 0.00020387 -0.00026701
1.13235578 -4.45638674 8.23643036
0.00011818 0.00020026 0.00107121
8.15552489 7.44908189 2.99919103
-0.00038557 0.00057695 0.00011213
6.85338927 5.60201199 0.86372375
0.00087553 -0.00005138 0.00032358
-4.87943832 -0.76134653 13.58597074
0.00044056 -0.00023031 -0.00039725
-7.24499803 1.09842144 14.37036107
-0.00046248 -0.00007561 0.00002598
-15.64536096 3.42154397 -17.21212240
-0.00070222 -0.00032127 -0.00001123
-16.13580457 0.67600280 -18.28615327
0.00045566 -0.00065332 -0.00005557
3.66327852 5.15396681 -14.67824294
0.00030687 0.00054129 0.00090401
2.58490899 7.49827811 -16.17860170
-0.00144805 0.00041547 0.00020693
1.42894420 18.95966748 -7.17831300
-0.00009512 -0.00052352 -0.00028641
2.47774859 21.58769952 -5.57204363
0.00027777 0.00024859 -0.00053718
4.44332128 -13.61799633 1.87488225
-0.00027669 -0.00021973 0.00020720
1.56511406 -13.95959407 1.93579428
-0.00031453 -0.00084512 -0.00009228
-1.85186639 -5.38555215 3.78004927
-0.00033505 0.00095635 0.00089106
-2.23103287 -7.29386237 5.81620356
0.00078163 -0.00000680 -0.00021365
0.42960493 -6.92629638 13.89585205
0.00023591 -0.00001036 0.00039196
-0.44061372 -4.22681326 12.90890917
0.00019958 0.00044909 -0.00072802
28.94275614 6.47430478 14.75028894
-0.00075111 0.00134814 0.00056097
30.24386144 3.89500880 13.95806297
0.00065003 -0.00028589 0.00036951
0.29476041 -14.93364316 20.83672748
0.00009744 -0.00005838 0.00039855
0.52168584 -17.75839192 20.55034251
-0.00003913 0.00061081 0.00058484
-8.87121866 -5.82964337 -2.69103337
-0.00031630 0.00099172 -0.00053546
-7.05934856 -5.92666075 -0.34637757
-0.00123261 -0.00029531 0.00016044
-0.60104548 3.63167745 9.24708750
0.00040738 -0.00126170 -0.00136994
-2.99002725 3.76945573 7.77776925
0.00106465 -0.00016180 -0.00010776
-23.00196731 12.16566632 -10.56211346
0.00133944 0.00071779 -0.00050760
-23.79842598 10.85001438 -8.09342653
0.00071968 -0.00010713 0.00059236
-4.71859060 10.15781426 -16.30589647
-0.00029739 -0.00051532 0.00069185
-6.11168281 7.95761168 -15.06766224
0.00092694 0.00101627 0.00034239
8.41060392 -5.07519607 -6.67980594
-0.00109937 0.00087847 -0.00009341
5.43911097 -4.71369026 -7.24237645
-0.00048558 0.00036955 -0.00012171
2.30029982 -11.15920405 5.34716624
0.00009929 0.00023288 0.00040566
4.97326921 -9.56431282 6.49220006
-0.00090211 -0.00060312 0.00034872
-15.61265414 -6.73006456 7.97996148
-0.00057343 0.00033677 0.00003784
-14.38666432 -9.43628980 8.12667468
0.00107273 0.00108545 -0.00051458
4.37628484 1.11717689 18.92093287
-0.00017443 0.00156332 -0.00041134
1.29866326 1.54470120 18.74169752
-0.00002980 0.00025186 0.00057221
-9.12137621 13.96828339 -0.00101364
-0.00003747 -0.00009639 0.00059714
-8.09944682 13.55378131 2.64690606
0.00014765 0.00055223 -0.00117425
-8.47632107 6.65203762 -3.38009432
-0.00079355 0.00006946 -0.00007699
-8.34286608 5.29170763 -0.71706135
-0.00040349 0.00089714 0.00068066
2.66584520 17.61870350 -4.07989277
0.00030603 -0.00080792 -0.00068889
2.50646369 16.29559600 -1.38970727
-0.00003142 0.00003265 0.00047973
4.25481189 -8.92407488 -11.08747458
-0.00022006 -0.00106317 0.00104863
2.57661273 -8.90130227 -13.86278131
-0.00037589 0.00040313 0.00044514
-0.88212067 -16.39134250 7.42111014
0.00044585 0.00056683 0.00033140
-1.35462492 -15.49898260 4.65206419
-0.00010993 0.00090325 -0.00044220
-1.88108816 -3.76489389 -1.54682089
-0.00022008 -0.00020769 -0.00036600
-4.62347148 -2.42873824 -2.04656764
0.00026107 -0.00043774 -0.00036260
-17.33307404 4.08346916 17.83087984
-0.00017402 -0.00037052 0.00084336
-14.72012025 3.86982510 19.21033159
-0.00013419 -0.00065402 0.00049169
-2.26706611 5.98354574 0.84379475
0.00114754 -0.00072682 0.00020202
-4.94441246 7.53474783 1.08611150
0.00018361 0.00032720 -0.00067696
9.20242700 9.09471524 -1.19359676
-0.00024759 -0.00035473 0.00038605
9.70387788 11.61614879 -2.25920767
-0.00035811 -0.00044385 0.00073800
-19.13483650 1.79037194 7.22761414
-0.00035054 -0.00014293 -0.00001405
-21.91552714 1.65978583 5.71044413
0.00004386 0.00001021 0.00001289
11.88791840 14.32947768 -11.66004468
0.00049055 -0.00122636 -0.00006953
9.15333261 12.85949239 -10.86875652
0.00042753 0.00022838 -0.00024307
8.88581474 16.41411115 -1.89756451
-0.00010832 -0.00039993 0.00063505
6.47134889 15.17818877 -3.21280213
0.00076104 -0.00063688 0.00117695
24.52860892 -10.87525209 -4.31945913
-0.00035134 0.00102193 0.00016930
21.96381957 -12.04245805 -3.93892217
0.00091364 0.00162101 0.00059579
15.97249580 7.70576052 -19.16044121
0.00159595 -0.00087898 -0.00046429
14.33530118 8.91148325 -21.36523492
-0.00093659 0.00039675 -0.00040409
17.01689093 -12.61742507 -8.18462323
-0.00085514 -0.00010580 -0.00060730
19.18284888 -12.14931039 -9.95586715
0.00057175 0.00086805 -0.00109653
-18.42403261 8.92572060 -3.82359150
-0.00030364 0.00014709 -0.00007650
-16.05230888 9.57993017 -5.16914515
-0.00011550 -0.00021766 0.00035979
-26.41838029 5.49683748 -10.36013743
-0.00082837 0.00020230 0.00141363
-25.27796125 7.91895667 -9.50666717
-0.00026140 -0.00002409 0.00080899
-6.41477759 2.22356155 -18.72410468
-0.00085881 0.00033735 0.00050372
-4.60285551 0.55721733 -16.94734394
0.00096621 -0.00005064 0.00008835
9.65643081 7.82043912 6.78534687
-0.00102793 0.00003344 -0.00102557
6.93983173 6.91573909 7.59224923
0.00074328 -0.00065240 -0.00010774
-8.80040089 -2.41139643 -6.46581111
0.00040312 -0.00068895 -0.00044961
-11.53824993 -3.37550477 -5.62496765
0.00079491 0.00073828 0.00073797
11.37522737 -12.42330244 8.93815579
-0.00030079 -0.00019256 0.00049298
13.36381929 -12.69699225 6.76565277
0.00091953 -0.00061432 -0.00013119
12.84110119 9.23279533 -4.60845142
-0.00003221 -0.00082584 -0.00081780
16.01655911 9.85124908 -4.37671514
0.00057636 0.00033161 -0.00000418
-10.97969544 2.95000455 -6.63814294
-0.00068224 -0.00082455 0.00003581
-10.45674829 3.80541194 -3.79893875
-0.00043708 0.00033448 -0.00029365
12.46566910 -23.99021513 -22.11355797
-0.00066709 0.00009071 -0.00061969
13.02510265 -26.57429121 -23.26112219
0.00077707 0.00013620 0.00088944
-25.85120244 2.75866044 -4.63210389
-0.00014770 0.00104356 0.00075675
-24.96309743 4.60735686 -6.56488005
-0.00018055 -0.00017453 -0.00009533
-4.97855871 -9.86837160 -4.34878304
-0.00001770 0.00074359 -0.00046886
-5.61566383 -11.16251996 -1.80039638
-0.00059414 0.00006712 -0.00017674
-12.63301407 -0.35756798 8.43707039
0.00045573 0.00001444 0.00029899
-9.91695075 -1.82763894 9.26344945
0.00015542 -0.00050149 -0.00023726
0.12124898 0.28732228 2.20791194
-0.00014875 -0.00081208 0.00014394
-1.69935643 2.06595710 3.93099035
0.00021047 -0.00014761 -0.00021079
4.57021851 2.66914722 -0.65374687
-0.00044748 -0.00059997 -0.00048598
3.14724174 3.49520400 1.56876619
0.00068198 -0.00007248 0.00068601