First atomset in PBE400 file s0012/md099.r
11.05238025 -7.05673962 12.58080255
0.00010291 -0.00019105 0.00014045
-4.61141673 -11.36031914 -5.67442300
-0.00022981 0.00037499 0.00015454
-36.29628266 -2.42212418 15.30649150
-0.00012709 0.00034375 -0.00002147
23.58850657 10.59294415 -7.26858147
-0.00036168 -0.00002664 0.00018638
-1.90233628 21.86260041 -33.06446809
0.00033536 -0.00006883 0.00034415
17.42097417 12.79684000 -13.75866650
0.00020819 0.00006241 0.00003383
6.11661883 -14.38102400 3.76477789
0.00023164 -0.00005062 -0.00004772
12.88039817 0.50223315 -18.65758075
0.00013226 0.00020553 -0.00026133
10.94329008 2.64593642 -37.81167832
0.00051296 -0.00035558 -0.00002312
-11.25183671 1.22225304 -0.72867387
-0.00003253 0.00023781 0.00014072
-9.90483534 -32.36518900 16.84465331
-0.00001273 0.00006221 -0.00022063
5.11849730 10.70546818 -11.69236733
0.00019801 -0.00013922 0.00002900
4.56752802 -2.38352709 -9.70159463
-0.00023391 -0.00009279 -0.00034401
-12.51915740 6.31995552 -5.85814801
-0.00014754 -0.00032433 0.00001024
-3.55372780 9.66724923 6.48381722
-0.00034373 -0.00018835 0.00012472
12.49382764 30.62386852 10.14790326
-0.00007110 0.00016980 -0.00009843
21.85600216 -0.46961769 20.47103492
0.00009035 0.00018539 0.00010251
25.68764172 3.96103430 7.50523476
-0.00004357 0.00049949 -0.00026314
1.23528371 25.56514221 -10.90235643
-0.00014176 -0.00008848 0.00009151
2.71523836 -6.48874867 3.77190398
-0.00018613 0.00027278 0.00006550
7.46082430 -10.75023742 21.44733869
0.00038751 -0.00036382 0.00023310
-7.99559932 -0.42817544 -8.31607520
0.00013949 0.00021751 -0.00003309
-16.22262284 4.92825040 6.04496748
-0.00015439 0.00004913 0.00011646
7.83783426 17.78332802 3.72143305
-0.00026768 -0.00000036 -0.00021655
1.07468717 -1.76877046 7.95792973
-0.00001139 0.00002347 -0.00000098
3.05376244 -0.58751030 2.43983303
0.00015767 -0.00032168 0.00003689
5.47932387 13.13223593 -7.02015849
0.00001066 -0.00029597 -0.00003942
5.27893304 5.23167466 -4.96504037
0.00001094 -0.00003177 0.00016499
-1.86573757 -4.08569253 3.89438725
0.00001312 -0.00018729 0.00000951
2.41523695 16.27998021 -4.04923706
0.00002918 0.00005037 0.00013460
7.53533518 2.71739449 1.52098122
0.00022923 -0.00010004 0.00046381
-11.66688018 -8.52196850 21.77570426
-0.00016806 -0.00013306 -0.00001117
1.83184857 9.46143552 7.49685496
-0.00012555 -0.00029420 0.00029389
-1.64578080 18.08791793 -6.94442644
0.00005564 0.00022138 -0.00028714
-5.72975246 2.08387180 6.75077761
-0.00020042 -0.00040153 0.00006874
-1.87440298 5.85270342 14.77525949
-0.00022139 -0.00008987 -0.00026815
14.67293374 -10.58441081 4.41345027
-0.00034159 0.00031439 0.00034381
-24.87902392 2.32188739 -19.91014021
-0.00034841 0.00019895 0.00013225
18.02650565 -17.24414332 -12.53490128
-0.00012475 0.00021278 -0.00017418
-1.81022372 -32.55051741 12.38464646
-0.00011035 0.00015758 -0.00013823
-9.52060078 7.65550524 0.70319132
-0.00005993 0.00008408 0.00005236
-26.58715519 10.95302951 1.62755453
0.00027425 0.00038719 0.00016453
8.93030204 -15.94817431 22.28080474
0.00032741 0.00016402 -0.00013656
-6.07823677 -6.19460055 1.29253152
0.00024015 0.00025096 -0.00013221
-6.29720635 -4.69558968 -5.01072287
0.00015997 -0.00045280 -0.00049509
9.73131434 -10.85505718 4.77165683
-0.00000779 0.00022170 0.00007675
-7.53531251 12.10371667 -1.05345082
-0.00024832 0.00008792 0.00016763
-0.91695592 6.24556106 0.39336379
-0.00008694 -0.00025882 0.00005618
3.70525329 0.53979211 -4.94997950
0.00015686 -0.00014084 -0.00025276
-15.15939853 0.77362413 -10.95365268
0.00025749 0.00015554 0.00016844
1.55455134 -7.01322174 -14.44153638
-0.00030912 -0.00002895 -0.00024753
-5.86780381 -1.26334305 -12.74689976
0.00021397 0.00006009 -0.00009880
-8.36789298 17.74326817 -13.60945918
0.00021135 0.00000094 -0.00019138
-13.66703476 -11.92378659 9.85172168
-0.00021608 0.00017798 0.00006173
1.49705221 -10.14218665 -23.33675917
-0.00007886 -0.00009508 -0.00006561
-17.72741804 -7.13580364 12.36721797
-0.00009106 -0.00020011 0.00014304
-3.82958848 4.10260386 -4.01512788
0.00026691 0.00001629 0.00005923
5.43561899 -3.10538162 -1.68479649
0.00009869 -0.00004147 0.00006211
-8.55943365 -12.97180183 13.74396550
0.00008492 -0.00009605 -0.00011783
2.53179239 -14.50184884 20.75883256
-0.00013680 0.00020896 -0.00011246
-10.13163101 -4.70870122 4.94079582
-0.00008914 -0.00011081 -0.00008397
-12.99492109 -3.55560472 20.19624548
0.00008324 -0.00005958 0.00000417
6.38951964 5.39980145 13.44559516
-0.00008372 0.00051802 -0.00009185
14.85173642 3.35956605 -4.28160132
-0.00015077 -0.00011918 -0.00011291
11.98121625 -7.90994722 13.87633910
0.00026709 0.00075348 -0.00026652
12.48516205 -6.15019439 11.85277420
0.00051235 0.00069389 0.00027212
-5.16679054 -9.66436871 -5.99999986
-0.00023948 -0.00017607 -0.00098734
-6.00287955 -11.99316037 -4.67576361
0.00049315 -0.00142012 -0.00029163
-36.48866093 -3.83508133 14.02254370
-0.00042043 -0.00018258 -0.00080797
-37.01700414 -0.84509757 14.49263591
0.00048020 -0.00010978 -0.00029928
22.63027301 8.91355478 -7.51194390
-0.00010419 -0.00054853 -0.00075906
22.21785578 11.71443402 -6.61656757
0.00043274 0.00044381 -0.00074715
-0.48070359 23.05352478 -33.10313743
0.00028944 0.00156204 0.00009497
-3.23319926 22.10308944 -34.47461734
0.00033985 -0.00042256 -0.00046278
19.14156639 13.23487830 -12.91382428
-0.00049619 0.00047074 0.00085941
16.60066180 11.92902194 -12.27435647
-0.00032604 0.00005832 0.00017939
6.47653855 -16.05548071 4.45456759
0.00084726 0.00037550 0.00028686
4.53628607 -13.75896217 4.39442588
0.00060478 -0.00017331 0.00073807
12.36641944 0.74115566 -20.42388719
-0.00046507 -0.00033981 0.00046993
13.21930335 -1.42399107 -18.39471834
0.00063749 0.00115080 0.00000446
11.54939529 1.89732534 -39.41750629
-0.00110086 -0.00022414 0.00006955
11.74777122 4.26772635 -37.60733283
-0.00014408 -0.00050412 0.00071661
-11.92315996 -0.42711139 -1.62026187
-0.00066586 0.00065382 -0.00003592
-12.95546270 2.24492163 -0.75022369
-0.00073734 0.00024357 -0.00006178
-8.72099454 -31.17858787 17.60343888
0.00005987 -0.00042735 0.00042397
-10.88351237 -32.32559337 18.53946474
0.00073415 0.00096221 0.00053623
6.80641790 10.98177682 -12.55759094
0.00032454 -0.00010360 -0.00032600
3.81197759 10.67428633 -13.15512177
0.00008077 -0.00026880 -0.00045959
4.30860091 -1.51162930 -8.11073575
-0.00005291 -0.00036693 -0.00010204
6.08913562 -1.60813965 -10.28834100
-0.00016426 0.00072317 -0.00030987
-13.36905597 7.05853907 -4.28841930
0.00077798 -0.00142438 0.00004216
-13.10918891 7.42246673 -7.24810978
-0.00001548 -0.00028367 -0.00059506
-3.64441602 9.97855284 4.57149457
-0.00046945 -0.00068238 0.00090256
-4.67695776 10.89785817 7.22751545
0.00058700 -0.00001970 -0.00047712
14.00443514 31.15835659 11.10813477
0.00014166 -0.00016431 0.00029556
11.23374022 32.11499048 10.05324067
0.00008768 -0.00036592 -0.00061058
20.95009139 -1.98809307 20.02663725
-0.00032586 0.00012109 0.00122665
20.85681796 1.08765252 19.78846468
-0.00169904 -0.00005899 -0.00055157
24.03172978 3.52986760 6.72563886
0.00036032 -0.00017541 -0.00023696
25.26259290 3.30062356 9.17995369
-0.00057088 -0.00017542 0.00041483
0.36665365 27.08064363 -10.40873464
0.00108363 0.00029161 0.00008157
3.01766902 25.98900013 -10.41180803
0.00043254 -0.00034069 0.00023322
4.42428760 -5.74759267 3.79920605
0.00034917 -0.00032903 0.00024631
2.72876212 -7.31237560 5.44921164
0.00001121 -0.00000285 -0.00012324
6.07623743 -9.80654918 22.33998848
0.00090374 0.00021077 -0.00066246
6.68799102 -10.93222657 19.77072375
-0.00024463 -0.00058651 -0.00070750
-9.62911664 -1.34302979 -8.56249352
0.00095460 0.00041130 0.00039277
-8.35305876 1.06899345 -7.16454209
0.00061724 0.00097104 -0.00007262
-17.99059905 4.41280158 6.51636474
-0.00030789 -0.00086368 0.00029060
-15.25868403 4.24415768 7.52716592
0.00002774 0.00052351 0.00032635
7.67364761 17.66268606 1.86771890
0.00027428 -0.00041659 -0.00031494
9.56715995 18.51728480 3.75710365
0.00034044 -0.00008150 -0.00067377
-0.72156954 -1.59563509 7.50767087
0.00042989 -0.00066293 -0.00001978
1.27394143 -1.01408296 9.71470342
0.00036804 0.00011899 -0.00060253
3.91243461 -1.00180745 4.06479795
0.00045551 0.00009120 -0.00006258
3.56342862 -1.90529713 1.23961444
0.00076474 -0.00075624 -0.00030247
4.26429715 12.28202246 -8.17117906
-0.00063210 0.00000112 0.00003902
6.08958614 14.49394341 -7.94141425
0.00083442 -0.00036295 -0.00039052
7.10645825 5.07264533 -4.49728608
-0.00005547 -0.00047211 0.00010909
4.50476662 6.57741990 -3.97838366
-0.00063062 -0.00022598 -0.00052696
-0.23136127 -5.07386238 3.60359622
0.00057870 0.00029478 -0.00023437
-3.47941515 -5.02205286 3.54016223
0.00025463 -0.00129111 0.00021586
0.99801277 16.88595036 -5.16180699
-0.00113283 -0.00007803 -0.00126767
3.36455797 15.28782799 -5.32504343
-0.00094069 0.00060245 0.00071636
7.64336935 3.47408897 3.20293096
0.00095538 0.00001813 -0.00060467
5.98951591 1.65506666 1.53388457
0.00015295 -0.00022750 0.00066550
-13.29123214 -9.23954279 21.17928027
0.00007238 -0.00044732 -0.00021062
-11.63246582 -6.59240974 21.38902478
-0.00007371 -0.00084469 0.00003338
1.63677346 7.63207990 7.32608483
0.00002016 0.00061627 -0.00054686
0.07480385 10.05460682 6.97465186
-0.00016066 -0.00021259 0.00021718
-1.42916520 19.73856013 -8.27373040
-0.00004440 -0.00046651 -0.00020148
-1.92068873 16.57554595 -8.07485790
-0.00114278 0.00023177 -0.00085706
-7.39606211 1.67830977 6.07257520
0.00009902 -0.00044913 -0.00021086
-4.51758300 1.61882178 5.49079975
-0.00130679 -0.00044803 -0.00011362
-3.01622156 5.72565884 13.34070608
0.00012689 -0.00013198 0.00038969
-2.54283219 4.69778982 16.28639332
-0.00074133 -0.00071341 -0.00074848
12.91199852 -11.20686486 4.40910873
0.00010915 0.00071434 -0.00006271
15.56762508 -12.18852176 5.06459782
-0.00024764 -0.00043542 0.00080960
-24.46840773 3.63180581 -21.15536068
-0.00066057 0.00026142 -0.00030992
-23.71644808 1.01980753 -20.57562666
0.00114435 -0.00054627 0.00027989
17.88817499 -18.73307104 -13.56913178
-0.00068394 -0.00159102 -0.00032103
18.23042372 -15.97438665 -13.94970953
0.00009126 0.00065393 -0.00012832
-0.45185755 -33.73475776 12.98081041
-0.00052737 -0.00025033 0.00041980
-0.94416258 -31.51189388 10.96171748
0.00015257 -0.00028989 -0.00047790
-11.11010849 8.05735236 0.07101823
0.00015471 0.00007879 -0.00009301
-9.06122454 6.08257563 -0.04331940
-0.00035744 -0.00019465 0.00075521
-28.15044528 11.59358028 0.91560516
0.00095018 0.00023893 -0.00037758
-25.35285666 12.08145586 0.92956027
-0.00032361 -0.00187064 0.00030686
7.82010267 -14.61697708 22.94923586
-0.00034028 0.00042288 -0.00112880
8.16221197 -17.51904741 23.01204358
-0.00077068 0.00005886 -0.00025712
-6.27699235 -5.41282663 -0.40872144
0.00042686 0.00054036 0.00019370
-6.60765447 -8.03043004 1.32901925
0.00138355 -0.00048399 -0.00022860
-6.60389786 -3.36086515 -6.11158539
0.00039546 -0.00005510 0.00127503
-4.52987817 -5.23835070 -5.56752969
0.00074824 0.00042391 -0.00097453
9.24446885 -9.07298283 4.30154346
-0.00070815 -0.00059255 -0.00064215
8.23871791 -12.19236799 4.51457930
-0.00081444 -0.00060181 -0.00069635
-8.98317578 13.27581760 -1.00840545
-0.00027762 0.00028588 0.00048428
-8.41269445 10.59874907 -0.22169657
0.00001293 0.00085745 -0.00022336
-2.10243265 7.63202544 0.70494899
0.00018569 -0.00001779 0.00080070
0.10917357 6.93565695 -0.92797027
0.00020260 0.00060803 -0.00104531
2.04368594 -0.05777665 -4.51658162
0.00025310 -0.00018416 0.00043346
3.83419943 2.46517538 -4.82620987
-0.00001128 0.00180381 -0.00005234
-15.95330782 2.40714435 -10.28763690
0.00045671 -0.00096991 0.00040256
-14.19887824 1.53171128 -12.35142659
-0.00031043 0.00034332 0.00034022
1.12731271 -5.21742235 -14.65756482
0.00054810 0.00059091 0.00094967
3.10222236 -6.80021500 -13.27299726
0.00008402 -0.00021317 0.00101287
-6.01873075 0.00378225 -14.06890013
-0.00083131 -0.00070635 0.00002668
-6.83117543 -0.60417503 -11.11850207
-0.00085627 -0.00071443 -0.00054018
-7.24767731 19.25673127 -13.41293285
0.00009897 0.00012922 -0.00153406
-7.29056939 16.25945111 -13.99349974
0.00022797 0.00013320 0.00167794
-13.63490293 -11.29100997 7.90541484
0.00006807 -0.00030767 -0.00025261
-12.58389179 -10.62765909 10.63833208
-0.00045959 -0.00135447 0.00055357
1.22002246 -8.83262878 -24.78405140
0.00090842 0.00069618 0.00023658
2.15999951 -9.11916914 -21.95324258
0.00000857 0.00016153 -0.00018431
-15.95635530 -7.29685729 11.74663328
0.00027432 0.00094841 0.00008272
-18.12923974 -5.26874069 12.59629486
0.00018624 0.00104164 -0.00073262
-5.61425972 3.56065882 -4.14253994
-0.00069055 0.00073532 -0.00015542
-3.36314557 4.71719695 -2.26789819
-0.00057691 -0.00037306 -0.00025876
4.75309937 -4.62012283 -2.52295019
-0.00052631 0.00029044 0.00099603
5.12789212 -1.71490630 -2.79395778
0.00053634 -0.00062575 0.00112169
-7.26745412 -14.08503151 14.55077797
0.00083015 -0.00023229 0.00000105
-9.05591403 -11.66909905 15.01802275
0.00050814 0.00068304 0.00111070
1.40830013 -13.60407994 19.45343569
0.00036732 -0.00039197 0.00073477
2.79166972 -13.14562009 21.90606933
-0.00056014 -0.00029967 0.00010393
-8.79351029 -5.56680922 4.02979413
-0.00017338 0.00060783 0.00036995
-9.72019071 -5.00014434 6.67751099
0.00054832 0.00004321 0.00064564
-13.01814541 -3.21604568 18.19567205
-0.00028829 -0.00003668 0.00079309
-14.91467719 -3.74827795 20.36648802
0.00038094 -0.00039472 0.00038201
5.46922826 5.42129341 14.99047024
-0.00021571 -0.00075336 0.00051699
6.06243252 7.29079914 12.90743170
-0.00063933 0.00038277 -0.00083391
13.82934893 4.77891885 -4.91798997
-0.00026764 0.00033397 0.00133765
13.65551340 2.26781405 -3.36568656
-0.00014802 0.00014430 -0.00009950