First atomset in PBE400 file s0030/md066.r
-2.07545161 17.19392319 0.83985293
-0.00027284 0.00002555 0.00024246
9.73127372 0.05964069 8.85219447
0.00013823 -0.00027163 0.00018283
2.01482470 19.29352909 -10.82223007
-0.00004544 -0.00038708 -0.00026180
8.26665626 -10.23729849 -2.39579759
-0.00001904 -0.00013694 0.00013171
-0.56066923 12.25469156 -30.79232318
-0.00002762 -0.00029793 -0.00034750
-3.94301219 9.27967392 3.82487378
0.00024523 0.00008294 -0.00003928
-17.30644398 19.67087996 8.97811189
-0.00026083 -0.00009805 0.00025289
0.37802168 -7.44666395 9.59314979
0.00010085 0.00010794 -0.00033690
-19.35754655 10.31576269 9.33489144
-0.00009238 -0.00006444 0.00022805
-8.10695490 -1.37907875 -2.47807490
0.00042707 0.00006560 -0.00015477
-10.61965067 4.42184074 2.37695835
-0.00039102 -0.00014561 0.00001903
-13.78345978 18.93336749 20.64259574
0.00017184 0.00029242 -0.00020877
-9.56900753 10.09059537 -8.50492926
0.00010326 0.00037562 0.00005907
-8.85826290 14.95507017 -9.24417427
0.00016341 -0.00003482 0.00006303
23.78314185 9.19878276 -3.28046125
0.00026992 -0.00009445 -0.00020984
-32.82945599 14.86336892 8.43640876
-0.00014262 0.00003063 0.00006996
-15.04008955 -1.66867732 15.69363301
-0.00020238 0.00040937 0.00041193
4.38645562 -12.32393637 0.55764886
-0.00001333 0.00006650 0.00026284
-14.36704175 15.65186338 -12.79046136
0.00022954 -0.00015086 0.00002471
16.47872296 -27.52667105 -15.63538282
0.00007461 0.00003460 0.00006176
29.12041107 2.42120821 -7.54965154
-0.00022873 -0.00011732 0.00022054
17.95255832 -11.92552256 -14.76831953
0.00028434 -0.00048921 -0.00006756
4.31327949 -5.45857559 -3.90268384
0.00012688 0.00014246 -0.00005845
-1.39130354 0.27929284 12.32419350
-0.00011972 -0.00009102 0.00008156
11.54903040 12.18482343 -22.05573893
0.00027525 -0.00023908 -0.00004583
3.48239004 3.35266197 6.80478443
-0.00000098 -0.00021097 -0.00049922
15.25882287 8.79985128 1.26648679
-0.00008579 -0.00004848 -0.00040470
-16.64216421 4.11778172 11.23609104
0.00008532 -0.00005985 -0.00023716
-4.54230292 1.26622679 -0.31437427
-0.00006602 0.00000467 0.00007969
-10.00176827 -0.63786338 -17.96383648
-0.00025036 -0.00000137 0.00011555
0.44613432 -23.45927819 -0.11109113
0.00023355 0.00024559 -0.00011845
13.43776084 -3.47132018 -22.02947136
0.00031331 0.00001146 0.00006226
-16.22485010 -20.57351622 3.31635783
-0.00032116 -0.00007482 -0.00014751
-6.10729030 25.91666723 4.77952292
-0.00028533 -0.00023009 -0.00035101
12.01581386 -20.35746944 -2.43189200
-0.00016574 0.00015773 0.00028310
-12.01011575 16.23692443 4.42994737
-0.00038079 -0.00023084 -0.00000399
7.97163287 -2.60632092 2.08918065
-0.00006493 -0.00023906 -0.00000877
-1.52639819 -3.92338634 5.84245421
-0.00015545 0.00035287 0.00015559
-15.55637495 -15.15283900 4.05672765
0.00011596 0.00008850 0.00013489
15.07250743 -9.01200966 -2.93545236
-0.00016092 -0.00026267 0.00001884
12.82929672 -3.92662261 -6.65538254
-0.00009393 0.00000193 0.00008347
1.17510289 -1.23628788 18.35265453
-0.00040652 -0.00012522 -0.00003556
-10.36309072 23.67656899 -11.22755194
-0.00001554 0.00008701 0.00006390
15.31958276 -15.77441481 -12.75083334
-0.00003467 0.00033334 -0.00008928
-3.91238544 -11.13820057 -1.29169492
0.00030879 0.00010220 0.00023801
4.37088412 5.75646008 -0.40499339
-0.00000930 0.00012310 0.00004549
-7.78112388 7.42773907 -3.84726981
-0.00020327 0.00007899 0.00007397
3.87289487 -4.05393521 -18.84641633
-0.00017299 0.00030494 -0.00003181
1.03646712 -15.91656391 -19.25321490
-0.00014150 0.00020136 -0.00003162
-7.10206919 3.59825819 14.00376403
-0.00018199 -0.00034718 0.00007414
3.25666270 -7.99127855 15.50555629
0.00027705 0.00004143 0.00010331
-1.49437297 1.22531279 30.49062593
-0.00006061 0.00015899 0.00004452
9.36466087 -13.32241390 -6.40417869
-0.00008080 0.00006772 0.00007347
-16.76585029 -11.33172988 13.20576885
-0.00012968 0.00018387 0.00011879
-22.68170303 3.55690081 15.98427213
-0.00020662 0.00000317 -0.00015803
-5.80995897 -2.57391374 12.91183250
-0.00011841 -0.00007296 0.00041891
7.54482116 5.64863332 -27.57277554
0.00018990 -0.00015766 -0.00002330
26.47587362 -7.54753831 23.67154171
-0.00008651 -0.00004260 0.00013576
20.48470746 -4.61821248 19.58930085
0.00009786 0.00005269 -0.00015557
19.35918727 -7.40455546 -8.11448485
-0.00002302 0.00028550 -0.00017897
20.29315096 -18.15695690 -3.16191595
0.00003343 -0.00047771 -0.00004623
-40.30032030 -9.62648317 5.03855410
0.00036257 0.00034202 0.00038022
-0.90674810 10.92799246 10.75178231
0.00007373 0.00025690 -0.00038142
-13.64663082 -15.36497814 9.43135377
0.00009022 0.00016301 0.00059234
-0.33845570 16.41040507 0.85963908
0.00026537 -0.00087679 -0.00032841
-3.00435440 15.52785353 0.56189472
-0.00120338 -0.00107235 -0.00014663
10.94598434 -0.05889234 10.41485674
0.00003930 -0.00076300 0.00080502
8.68441134 1.60706035 9.19643550
0.00023761 0.00040245 -0.00042799
0.87927918 17.96666806 -11.68235941
0.00062440 0.00060706 0.00046827
3.34441541 19.80825953 -12.09170124
-0.00022794 -0.00003405 0.00026110
8.43784010 -8.33234267 -2.67637381
-0.00024407 -0.00034121 -0.00003785
9.63112645 -10.64892277 -0.99718507
-0.00025476 0.00121607 -0.00069241
0.17262445 10.92746999 -29.73827780
-0.00041784 -0.00008514 -0.00100161
0.82148031 13.52360141 -31.18358800
0.00012648 -0.00051772 0.00043408
-2.19974401 8.76614729 3.69231683
0.00060180 0.00038475 -0.00008436
-4.22473299 10.24164736 5.35593062
-0.00028847 -0.00052596 0.00026248
-16.16822595 18.24882674 9.67215370
0.00052921 0.00095396 0.00013948
-16.12635072 21.04851192 9.14865529
0.00136528 -0.00055376 -0.00004908
-0.23314558 -9.12774153 10.07438636
0.00010777 0.00049260 0.00018910
-0.43446477 -6.97821697 8.08193726
0.00031541 -0.00017566 -0.00059984
-19.41114574 8.54148335 8.82600868
0.00037929 -0.00040079 -0.00025697
-18.03567818 10.61234271 10.65384338
-0.00040202 0.00006770 0.00190485
-8.76384488 -2.43227757 -3.98931989
0.00064417 -0.00074506 0.00003260
-8.96200901 -2.11005613 -0.83889521
0.00053785 0.00033465 0.00056036
-9.42966340 4.06430030 3.80031827
0.00015829 0.00053102 0.00031028
-10.06258261 6.22030485 1.86940984
-0.00077706 -0.00000437 -0.00083595
-15.55538632 18.95385946 20.11543874
0.00107527 0.00086600 -0.00094147
-13.68560109 19.43085848 22.37325490
0.00118944 -0.00100264 0.00046246
-9.47605984 11.86051471 -8.39666766
0.00043824 0.00074704 -0.00089452
-11.23680190 9.67101296 -7.72770856
0.00028808 0.00035107 0.00148093
-8.73033050 14.95628355 -11.18423552
-0.00016040 0.00049767 0.00059617
-7.10607671 15.23317926 -8.51349462
-0.00040297 0.00033508 0.00039800
22.55541335 7.69245791 -3.08406938
-0.00024781 -0.00057139 -0.00075224
25.06846184 8.80853079 -2.10591261
0.00102324 -0.00047835 0.00031434
-31.76238726 16.38079599 8.25637185
0.00051014 -0.00024374 -0.00002172
-31.59800692 13.48044814 8.23442913
-0.00042561 0.00019158 0.00006870
-13.53773755 -2.69544108 15.91295342
-0.00012466 -0.00131261 -0.00011181
-16.05249137 -2.54596791 14.54123768
0.00128487 -0.00047315 0.00137818
5.05509605 -13.76631680 1.33662907
0.00119498 -0.00110634 -0.00002798
5.46006126 -11.64011614 -0.76718560
0.00020298 -0.00005758 -0.00026054
-15.13972791 14.10592839 -12.08189311
0.00078579 0.00048511 -0.00074188
-13.21267840 15.12303371 -13.95597223
-0.00014988 0.00085430 -0.00047329
16.69397274 -26.86795157 -13.86487021
-0.00079822 0.00040773 -0.00038222
15.26912178 -26.02277615 -16.15237052
0.00057460 -0.00050127 -0.00046977
29.56062669 0.59967923 -7.22954396
-0.00005395 -0.00006585 -0.00068790
27.26953231 2.70556728 -7.43848239
-0.00000053 -0.00139745 0.00011585
17.38646643 -13.31539324 -13.64541028
-0.00087140 -0.00019627 -0.00007611
19.72716822 -11.78348045 -14.30809335
0.00069186 0.00081146 -0.00104872
3.35461002 -3.86300167 -4.31970781
0.00025478 0.00007627 0.00019382
3.57765309 -6.50971712 -2.67618828
-0.00016098 0.00000920 -0.00052011
-1.68186289 0.31743504 10.48211098
-0.00049611 0.00004330 -0.00002942
-0.56136296 -1.32659413 12.56553224
0.00058441 0.00110746 0.00037993
13.06673190 11.16703830 -21.88192857
-0.00038738 0.00161096 -0.00073288
11.79413037 13.53764635 -20.78364684
0.00002918 0.00052433 -0.00086820
4.97159132 3.08705741 5.68205355
-0.00037151 0.00112857 0.00043797
4.30901616 3.77875888 8.42654279
-0.00004016 -0.00045510 0.00047385
15.55217606 8.70636231 -0.59815201
-0.00130190 0.00043530 -0.00035964
16.80848708 8.51668237 2.21963195
-0.00017954 0.00068096 -0.00001419
-16.91700850 3.51355070 13.02320835
0.00015519 -0.00030707 0.00044313
-15.62586613 5.75347654 11.26510887
-0.00088182 -0.00008875 -0.00047186
-2.82048588 0.66539563 -0.14360935
0.00011505 0.00013283 -0.00060905
-5.59085230 0.25722084 -1.49303759
-0.00102387 -0.00055469 0.00018765
-8.55490177 0.49254935 -18.28695284
-0.00048460 0.00028195 -0.00065092
-11.34088926 0.03480670 -16.75419537
0.00006879 -0.00062555 0.00002838
1.09044660 -23.74398866 -1.82120698
0.00001747 -0.00013297 -0.00056205
1.58862576 -22.11938172 0.47394154
0.00016671 -0.00049718 0.00022514
12.81835216 -5.20316422 -21.77436225
-0.00070983 0.00055114 -0.00008136
13.08446577 -2.44445963 -20.45538610
-0.00022894 0.00073616 0.00020544
-14.33843946 -20.11045598 3.76277286
0.00058555 0.00043416 0.00012009
-16.02498373 -22.45149923 2.78419887
0.00025932 -0.00102669 0.00061360
-4.70989290 25.40490495 5.96833134
0.00059765 -0.00003635 0.00105700
-5.27958952 25.42573392 3.11506797
0.00050854 0.00022521 0.00062762
12.49453510 -20.23901745 -0.64375293
-0.00107285 0.00020404 -0.00028483
12.03430564 -22.17219097 -3.01201700
0.00003813 0.00062572 0.00011164
-13.86279835 15.92973536 4.80617925
0.00095973 0.00041271 -0.00040350
-10.99182905 15.63015212 6.00863825
0.00172936 -0.00036268 -0.00137229
6.65336626 -2.72521723 3.23344990
0.00047281 -0.00018077 0.00002815
9.49397802 -2.87529589 3.08396913
-0.00000760 0.00059827 0.00022001
-1.39197713 -4.86270460 4.18088475
-0.00091370 0.00045223 -0.00026713
-3.17331205 -3.99624751 6.56411671
0.00075837 0.00049378 -0.00169921
-15.57798785 -16.66502761 3.03286053
-0.00032143 0.00000570 0.00136498
-14.02047181 -14.39870501 3.58796806
-0.00031662 -0.00060113 0.00044075
14.54790053 -8.87267011 -1.11668868
0.00016018 -0.00050288 -0.00097487
16.90228548 -9.18549904 -2.56488571
0.00100755 0.00001450 0.00017614
12.38874063 -4.55630874 -4.97782911
-0.00007380 -0.00023256 0.00016597
13.12955157 -5.56069669 -7.66924829
0.00093270 -0.00046069 -0.00155757
-0.48983187 -1.97064738 18.40205879
0.00113486 -0.00022931 0.00090610
0.88669307 0.55228658 17.57316111
-0.00104968 0.00011758 0.00002406
-8.94098810 22.65232169 -11.76123232
0.00006932 -0.00088745 -0.00152813
-10.70135471 23.03767705 -9.65397587
-0.00015816 0.00014806 -0.00026060
15.98319691 -17.11859580 -11.76310680
0.00045835 0.00039537 -0.00034056
14.76745108 -14.51205624 -11.50425496
0.00048256 -0.00078005 0.00001896
-2.13219538 -11.37906660 -1.51833784
0.00007963 -0.00114562 -0.00008402
-4.21831637 -12.33279993 0.14295138
-0.00017298 0.00095160 -0.00047734
5.33444814 4.74912156 0.74933164
-0.00114976 -0.00045435 -0.00000956
5.49030679 5.71619954 -1.96399219
-0.00026776 -0.00091309 0.00068390
-7.95351189 8.42927104 -5.39097857
0.00038302 -0.00050221 0.00025809
-8.89648141 6.10779447 -3.96040430
-0.00132206 0.00052471 -0.00046398
2.55871369 -2.75012866 -18.86091644
0.00048650 -0.00067825 0.00066465
4.61273292 -4.25684998 -17.19940328
-0.00038225 0.00013670 0.00001791
1.70061631 -17.27633283 -18.17420208
-0.00021010 0.00067693 -0.00063942
2.28571112 -15.93864113 -20.54469109
-0.00142941 -0.00059524 -0.00024611
-5.96138575 2.20914133 14.32786740
-0.00019301 0.00098554 -0.00015340
-8.43419476 2.66461634 13.13719884
0.00008903 -0.00067367 0.00024565
4.05744677 -7.51307747 17.05271998
0.00065435 0.00023922 0.00002748
2.96649782 -6.27313800 14.76444920
0.00072173 0.00035177 0.00014399
0.18875097 2.01588835 30.40415470
-0.00029465 -0.00001173 -0.00055028
-1.19329630 -0.47030256 29.70428894
-0.00042570 0.00006295 -0.00044274
8.75271380 -15.04127156 -6.10696098
0.00047004 -0.00019147 -0.00030798
9.00220334 -12.56341467 -4.74990448
0.00000903 -0.00098397 -0.00033629
-15.76328763 -11.83593542 14.87106552
0.00070601 0.00081941 -0.00054675
-17.90850348 -10.06244107 13.75021845
-0.00043421 0.00052668 0.00072813
-23.70279980 2.44653285 14.72335751
-0.00003928 0.00030923 0.00006345
-23.78303543 4.29842649 17.32759970
-0.00033099 -0.00007470 0.00053692
-4.12139329 -1.49355248 12.62656506
0.00055052 0.00038983 -0.00033461
-5.00494247 -4.07066688 13.74729235
0.00040654 -0.00070167 -0.00068004
8.89172915 4.91315460 -26.67603199
0.00080882 -0.00019803 0.00026073
6.84797551 4.49559874 -28.88691439
0.00023841 -0.00067440 0.00034851
26.66047861 -9.31749913 24.53555820
-0.00082064 0.00066955 0.00009093
26.96997769 -6.38897014 25.05894138
0.00023771 -0.00085832 0.00011299
20.95390811 -5.36702531 21.26795411
-0.00020249 -0.00014329 0.00057826
19.09859801 -3.59461265 20.24213747
-0.00042080 0.00051194 -0.00105057
20.07641524 -9.11474916 -7.90925259
-0.00050785 -0.00001540 -0.00043303
19.90046669 -6.68895485 -6.39411280
-0.00000629 0.00005023 -0.00057208
18.73658241 -17.22669197 -3.40017033
-0.00076035 0.00054330 0.00112502
19.66352469 -19.58380550 -1.94087089
0.00018433 0.00002824 0.00078130
-41.69115053 -10.49469777 6.05675786
0.00030369 0.00012993 -0.00018605
-40.37829044 -10.78766653 3.50319736
-0.00023423 0.00012668 -0.00087204
0.76423866 10.24233810 10.35588856
-0.00007741 -0.00078565 0.00010353
-1.00128777 10.94790461 12.59889232
0.00037497 0.00007075 0.00026697
-14.44947372 -15.35271925 7.67033561
0.00106309 0.00017557 0.00019594
-12.51801530 -16.71067102 9.15935465
-0.00023038 0.00014485 -0.00028896