First atomset in PBE400 file s0006/md117.r
10.40649589 13.60455993 0.82709820
0.00004876 0.00001214 -0.00022339
-1.05332499 -17.02534395 -4.77280944
-0.00046455 0.00028789 0.00020974
-27.89608755 -4.89104832 2.70251204
0.00009833 0.00010920 -0.00003360
-18.92973855 1.47982588 32.48059411
-0.00012001 -0.00036726 0.00003906
-2.36654603 14.90097506 -12.57168792
-0.00008977 0.00012006 0.00019768
-32.10815632 -2.98321176 10.85395662
0.00010607 0.00012488 -0.00034812
-21.19123818 -4.48526287 5.35189431
-0.00005310 -0.00001103 0.00003794
-0.22858325 -3.04752156 -5.46979394
-0.00025704 -0.00010505 -0.00033066
-13.97257308 -1.90057405 7.60665845
-0.00014983 -0.00026975 -0.00020929
19.65338173 -13.37639362 10.35309745
-0.00019411 -0.00007698 0.00053669
11.12375760 -15.74145170 -1.59668416
0.00019872 -0.00010185 -0.00023081
2.51273430 25.05108210 3.87890773
-0.00017013 0.00023768 0.00023448
-6.53189020 14.99226393 -5.31439791
-0.00020611 -0.00007817 -0.00024623
-5.85340092 10.98416910 -0.81476422
-0.00018482 0.00026083 0.00018160
-26.52151317 -4.38846651 -9.46939370
-0.00031405 -0.00004154 0.00017622
21.48075878 23.63732314 0.67685312
0.00002466 0.00032984 -0.00004595
-3.96994763 22.39181305 6.74451668
0.00050694 0.00016584 0.00015328
-8.25013788 12.69769824 7.53425713
-0.00008656 0.00025739 0.00004435
-10.44124947 -12.61755171 18.53970297
0.00014641 -0.00011060 0.00010383
-7.97154536 26.22346345 3.56354963
-0.00021882 -0.00003088 -0.00037683
-16.30061154 -3.54030056 -1.13134714
0.00041422 -0.00003355 0.00015945
-4.54229749 -4.84195756 -2.41263738
0.00017935 0.00020471 -0.00004916
21.23620742 -19.68307549 -11.94021356
0.00032343 0.00014998 -0.00013738
31.55314233 17.92763181 -29.29479708
-0.00032705 0.00033540 0.00000737
13.62574850 1.28212801 8.75905258
0.00024094 -0.00035886 0.00001903
0.68358664 -15.88371124 11.40117519
-0.00017233 0.00009166 0.00022863
5.85158951 -6.08924276 -14.41030336
0.00034168 0.00034151 -0.00002728
6.09570103 4.78941649 -7.54031796
0.00007391 0.00004876 0.00034062
-4.00629794 27.69791262 6.99394835
0.00017545 -0.00011517 0.00005867
2.84264169 11.85064219 0.77980299
0.00010496 0.00014891 -0.00007942
0.51480360 -0.70524916 11.61631899
-0.00011193 -0.00004041 0.00023504
-4.96559038 -19.42373223 16.45270485
0.00019360 -0.00009037 0.00003764
12.47041465 6.18882870 -12.17932528
-0.00007826 -0.00018594 -0.00007357
22.33415426 -14.37796882 -0.54463936
-0.00025575 -0.00021999 0.00014539
11.27517787 13.35366572 -12.32073482
-0.00013650 0.00009570 0.00007408
-8.25502779 -9.75420028 2.67407888
-0.00017100 0.00008596 -0.00018345
-13.43295879 -20.60778432 -2.07681749
-0.00017180 -0.00025364 -0.00014893
-10.18455591 23.38779015 0.18066807
-0.00007239 -0.00014468 -0.00017072
-1.64733331 -7.33659436 6.00178688
-0.00008351 -0.00045716 0.00063212
25.30653106 -6.58253956 0.06368707
0.00030107 0.00020553 0.00013273
-20.45524027 14.86865637 -10.95364903
-0.00003814 -0.00023511 0.00024692
7.59673288 -10.51352765 6.12403367
0.00008827 0.00012832 0.00004524
38.64861309 9.02736581 14.21070204
0.00045547 0.00005950 0.00024327
10.12021049 -0.30378785 -6.75427991
-0.00002350 0.00013481 0.00011435
10.00243728 8.95857863 7.72975656
0.00008557 0.00003934 -0.00023505
-10.22881746 -29.24325153 -8.96543516
0.00026159 -0.00009798 0.00021963
1.29672062 1.59174513 -3.05119695
0.00005590 0.00022139 0.00004266
6.46112096 -12.72783356 -3.02471432
-0.00006483 -0.00014040 -0.00005010
-18.76497750 -0.08493400 -7.72909425
-0.00025619 -0.00009318 -0.00011000
-1.82771066 -10.39947149 -4.89401489
0.00016799 0.00046680 -0.00006605
-10.21766429 -15.73731942 3.28589502
0.00000994 -0.00014296 0.00016791
-23.88431032 7.41044640 -19.30177658
0.00016788 0.00010275 -0.00009266
2.69471314 -11.39500730 5.88423933
-0.00027956 -0.00043883 -0.00021744
-7.06119089 -0.60237672 -3.78656893
0.00050307 0.00028205 -0.00011412
4.37241056 6.66140123 8.16677676
0.00021539 -0.00042683 -0.00002851
9.01356579 -10.46259035 -6.60632975
-0.00055594 -0.00009480 0.00000744
-8.64999911 18.26584998 5.21874140
-0.00002567 -0.00035154 0.00012646
-12.86356967 -3.65526323 2.97350748
-0.00013091 -0.00024189 -0.00027061
5.70812216 1.10659585 -0.32787356
0.00001246 0.00018166 -0.00030111
6.40335938 10.87411906 -11.21318903
0.00007839 -0.00008918 0.00027355
-14.97947366 -21.26684292 -11.00732217
-0.00007127 -0.00021056 -0.00023031
2.54966347 8.45275156 -7.67450789
-0.00035737 0.00007148 -0.00016372
-3.32897699 11.27755322 5.12322781
-0.00032749 -0.00022940 -0.00005260
2.96316568 -8.11220452 17.66349772
0.00010409 -0.00012005 -0.00043858
9.64566775 12.80294369 -0.65741361
0.00045404 -0.00021778 0.00068731
9.16344888 13.47566155 2.29325658
-0.00030010 -0.00024968 0.00087566
-1.35548787 -16.29409076 -3.17808290
0.00007609 0.00002121 -0.00049285
0.22496039 -16.14495513 -5.72439394
-0.00004316 -0.00018814 0.00086982
-29.63325913 -4.95154261 3.51290463
-0.00107880 0.00006685 -0.00061452
-26.87952598 -6.08599716 3.59187388
0.00014071 0.00036374 -0.00018110
-20.42105204 0.88567467 33.40285526
-0.00041726 0.00105156 -0.00011334
-17.63388608 1.77698169 33.84393517
0.00010719 0.00022905 -0.00033400
-2.96697223 16.13127378 -11.30362112
-0.00068252 -0.00006506 -0.00106594
-2.85485572 13.23635356 -12.16569801
0.00009589 0.00028692 0.00066143
-32.65104037 -3.96813627 12.34059486
0.00049586 0.00005817 -0.00005791
-32.62020974 -3.82314963 9.35792279
0.00056180 0.00019520 0.00024453
-21.31060536 -2.59808169 5.31736359
-0.00080926 -0.00084406 -0.00113384
-19.98247129 -4.68728552 6.68924704
-0.00006882 -0.00030442 -0.00030311
-1.45776729 -3.57627160 -4.22982855
0.00005933 0.00034031 -0.00117898
0.70890511 -1.63881475 -4.76421265
0.00032387 0.00051605 -0.00011540
-12.56677578 -0.80671136 8.14859309
0.00040880 -0.00041077 -0.00094930
-15.41143856 -0.78476230 8.16400422
0.00059821 -0.00021881 0.00014215
21.41563802 -13.98712717 10.15447468
-0.00031529 -0.00029394 0.00018182
19.25840708 -12.79829937 8.58835555
-0.00025777 0.00175808 -0.00067103
10.77101428 -17.53673545 -2.03260034
0.00102485 -0.00044256 -0.00062322
11.96598812 -15.93303361 0.03115637
-0.00013501 -0.00125257 0.00005852
3.77422934 24.88381540 2.48491459
-0.00049369 0.00059357 0.00042003
3.47518257 25.36825897 5.55198426
0.00002971 -0.00010101 0.00117242
-5.31973207 14.24083633 -6.59881587
0.00046712 -0.00053253 0.00062776
-7.40612843 13.61297999 -4.46247035
-0.00011011 0.00018782 0.00058324
-4.15332559 10.11058214 -0.71513677
-0.00004684 -0.00030456 -0.00050961
-6.91381706 9.57939592 -1.21890260
0.00058555 -0.00007636 -0.00009143
-25.35234735 -4.26573865 -8.05615147
0.00107999 0.00023202 0.00101238
-25.95390349 -2.80850897 -10.13723189
0.00018416 0.00026250 0.00025046
21.09166501 21.89883613 0.93445314
0.00047363 -0.00044081 -0.00070001
22.27360178 24.37381251 2.13505760
0.00045133 -0.00002586 0.00006713
-5.06687615 21.68340633 8.08032154
-0.00117406 0.00052320 0.00037362
-4.27100644 21.18393354 5.32022299
-0.00055771 -0.00055370 0.00093638
-9.66142404 12.20093056 8.59382182
-0.00005021 0.00026247 0.00035656
-8.87745246 12.97062687 5.89483875
0.00090403 -0.00020289 -0.00003935
-9.39721775 -13.33614566 17.19134894
-0.00078215 0.00017137 -0.00069369
-11.48279008 -13.63814921 19.56865709
-0.00017350 -0.00028810 -0.00084154
-8.85557626 24.91695089 2.40597813
-0.00016815 -0.00038407 0.00068243
-6.23113178 26.35975707 2.82378034
0.00074336 0.00056742 -0.00053740
-14.98640228 -3.77589849 0.19874213
-0.00009903 0.00041595 0.00066870
-15.58376738 -4.21760043 -2.80689617
-0.00032820 0.00076599 0.00081251
-5.18968045 -6.38928671 -3.33436889
-0.00056283 0.00016675 0.00016644
-4.57871853 -5.17008390 -0.52772272
-0.00003043 -0.00015118 0.00000861
20.22345321 -19.59593531 -10.35615064
-0.00000812 0.00013698 0.00013933
20.24371301 -19.32988122 -13.58963542
-0.00106595 0.00036850 0.00013452
31.98884301 19.24066658 -30.62240402
0.00026621 0.00021503 0.00000613
31.96370430 16.28010037 -30.00402817
-0.00033236 0.00045015 0.00093255
14.67990345 -0.02226979 9.58806819
0.00024877 0.00006436 -0.00121445
14.62790166 1.64182014 7.22353774
-0.00008104 -0.00105463 0.00035323
0.02762126 -17.63835598 11.67335844
-0.00059248 0.00022824 -0.00124651
1.93492185 -15.76692325 10.12300238
-0.00017315 -0.00028947 -0.00000652
7.56918739 -5.25101335 -14.09458089
-0.00098161 0.00016813 0.00042927
4.99274605 -6.87800764 -12.83902891
0.00044694 0.00075078 0.00063595
4.65268035 6.12159084 -7.75085254
-0.00079223 0.00015838 -0.00002577
4.86891487 3.51040292 -6.95878086
0.00002530 -0.00034882 0.00070799
-4.04197257 25.76007854 6.71649337
0.00011591 0.00095259 0.00038054
-2.64855856 28.43650286 5.92309551
0.00161547 -0.00012487 0.00004761
2.33630393 13.72485135 0.94535649
0.00042229 -0.00006400 -0.00041307
4.07729141 11.91813033 -0.61430287
-0.00043334 -0.00021520 0.00010097
-0.82164461 0.68207726 11.51704789
-0.00023310 -0.00054035 -0.00102556
0.22108657 -1.99556042 10.11962331
0.00013897 -0.00108154 0.00062380
-6.14764970 -18.03352028 15.97238106
0.00034639 -0.00015695 0.00047856
-3.67019736 -18.67570797 17.42801259
-0.00054135 0.00067647 0.00004435
13.06024264 5.00960294 -13.48816044
0.00094588 0.00003156 0.00052560
11.67218641 7.57899060 -13.22507501
0.00116106 0.00083763 0.00034536
22.68119082 -15.54153466 1.00447158
-0.00055273 -0.00018233 -0.00029289
23.67999271 -13.09793751 -0.28806121
-0.00033101 0.00014732 -0.00161868
11.80370539 11.81258532 -11.32532351
0.00094383 0.00150027 0.00006030
9.80626169 12.86046000 -13.06085868
0.00014385 0.00077693 -0.00009188
-7.03771478 -10.39427762 1.43122816
-0.00070232 0.00057782 -0.00060589
-9.84400985 -9.31944380 1.86095060
0.00082319 -0.00029302 0.00046327
-13.57172517 -21.49434681 -3.88312750
0.00016462 0.00062005 0.00118846
-14.86033467 -21.27348641 -1.14390968
0.00001358 -0.00012585 -0.00075617
-11.54220503 24.31226510 -0.80987721
0.00009536 0.00081406 -0.00098820
-8.75894585 23.18842924 -1.09662379
-0.00029356 0.00053154 -0.00137144
-2.20588244 -7.82033982 7.82487777
0.00024021 -0.00002426 0.00078754
-0.16314812 -6.26433211 6.01833484
0.00041944 -0.00022321 0.00100062
26.94777684 -6.11683204 -0.71991208
0.00035340 0.00005573 -0.00097312
25.38630284 -5.61880420 1.65264116
-0.00020034 0.00078557 0.00023695
-22.25894783 15.22436561 -11.24856490
0.00069344 0.00066263 0.00047568
-20.27601594 14.58099690 -9.18773385
0.00057666 0.00003863 -0.00010728
5.73802218 -10.96444401 6.35105715
0.00049181 0.00062324 0.00139695
7.76177353 -8.94107634 7.02871497
0.00027884 -0.00001780 -0.00089996
37.58843607 7.94049613 13.01612210
-0.00002316 0.00002697 -0.00121420
40.06356403 9.71778602 13.21798662
-0.00039063 -0.00044541 0.00024128
9.95499613 0.40110900 -8.43706018
0.00065870 0.00069706 0.00024340
11.79052521 -1.03539331 -6.38625159
0.00055375 -0.00070036 -0.00023195
11.20104166 8.32366123 6.54032314
0.00007209 0.00011237 0.00089549
9.29740807 10.65195443 6.94442134
-0.00082115 -0.00007109 -0.00019578
-10.86085289 -30.77152794 -9.91180587
0.00028536 -0.00080362 -0.00033417
-9.35042241 -29.89145722 -7.52652815
0.00093336 -0.00042264 0.00071327
0.21831996 1.02492051 -1.41481324
0.00061200 -0.00084918 -0.00085368
0.83306044 3.35601818 -3.58212412
0.00051886 -0.00019528 0.00030373
7.19315739 -12.42409962 -4.75185782
-0.00057500 -0.00047702 0.00113144
7.12585620 -14.13623753 -2.01367741
0.00121282 0.00039626 -0.00042779
-20.10758944 -1.11605457 -8.33844334
-0.00040567 -0.00072114 0.00065073
-17.54007795 -1.11407948 -6.83577130
0.00007233 -0.00012467 -0.00099655
-1.65094533 -8.91833809 -3.74928745
-0.00024287 -0.00169199 0.00039226
-2.81745282 -11.66182621 -4.12833614
-0.00069217 -0.00050065 -0.00022437
-8.94711119 -17.08813496 3.60343805
0.00006026 -0.00016206 -0.00014589
-9.40773366 -14.11041554 3.10169371
-0.00063115 0.00008079 -0.00060129
-25.09602193 8.82521014 -18.66507471
0.00001735 -0.00045901 -0.00045871
-22.28597081 7.38011637 -18.35128387
-0.00017550 0.00118360 -0.00113800
1.45217232 -10.06376910 6.15194283
-0.00017395 0.00063424 0.00099537
2.73102707 -11.76976153 4.06023977
0.00090710 -0.00010337 0.00057803
-5.84566298 -2.05800174 -3.20936497
0.00033528 -0.00060544 -0.00054762
-5.96108633 0.81627400 -4.08668968
0.00068183 -0.00023482 0.00040445
4.90460957 4.77416710 8.18988069
0.00017091 0.00063721 -0.00063764
5.84199174 7.65282953 8.69738965
0.00034468 -0.00010614 -0.00137410
8.40135951 -10.85740693 -8.34878467
0.00020086 -0.00015531 -0.00003303
10.84353498 -10.96495692 -6.56148431
-0.00098280 -0.00040793 0.00043514
-8.45775540 16.25357361 4.75878533
-0.00066638 0.00000446 -0.00034637
-10.27255700 18.69906586 4.26880983
0.00073271 -0.00016920 0.00008562
-13.75814781 -2.79576843 4.35606672
-0.00005132 -0.00004806 -0.00026792
-12.03757685 -2.20341614 1.94517078
0.00025941 -0.00053310 0.00035535
6.19842622 -0.72787461 -0.57926395
-0.00020816 0.00023720 0.00083358
4.05583731 1.56836844 -1.26646031
-0.00009310 0.00104170 -0.00088655
6.07998026 9.51543294 -9.95180542
0.00055044 0.00049603 -0.00030062
4.76853416 11.68035697 -11.32769462
-0.00002187 -0.00005264 0.00059361
-13.96901546 -19.93002215 -11.39713140
0.00033833 -0.00034843 0.00044447
-16.15167071 -20.41039415 -9.68931991
-0.00037464 0.00026438 0.00009752
2.21376259 10.17083338 -7.02477258
-0.00105570 -0.00027573 -0.00021352
1.56512774 8.31688652 -9.36097394
0.00032334 0.00057893 -0.00060841
-5.03604016 11.11430702 4.79672696
-0.00036724 0.00002716 0.00066311
-2.83516737 12.93195572 4.50094022
-0.00069480 0.00070754 0.00064841
4.42124811 -7.11864758 17.52091636
-0.00082922 0.00022353 -0.00005803
1.74075227 -6.90768466 17.03602307
-0.00034640 -0.00001313 -0.00056932