First atomset in PBE400 file s0011/md060.r
0.70945154 1.14919608 -19.62490351
0.00028968 0.00005791 -0.00000805
2.62735400 12.72384620 15.62508910
0.00011876 0.00008080 -0.00001879
-39.46484705 2.10173585 5.30631076
0.00007603 -0.00017601 -0.00008294
-4.77157839 -9.08915495 -1.21626848
0.00006344 -0.00004898 -0.00025218
7.34519766 6.44418344 -6.00118437
0.00025332 -0.00012902 -0.00010616
-0.70632385 3.67476320 11.35772288
-0.00020413 -0.00003952 0.00039991
-6.05629365 -8.17497264 -14.25235804
-0.00001233 0.00007543 -0.00021309
-12.50243548 6.51652786 -1.78312914
0.00003836 0.00022404 0.00000333
20.98711377 -6.63059066 -5.00190491
0.00002538 0.00019031 -0.00005954
10.27820019 -12.40790518 10.53353995
-0.00007693 0.00026992 0.00015349
6.29743056 12.03589940 2.08991680
0.00008223 0.00016770 0.00017710
-4.91754830 -12.71160123 11.94191778
0.00012489 -0.00008341 -0.00015438
-28.28841656 -15.72983166 -20.35453657
-0.00016290 0.00013429 0.00018010
-3.21922007 18.29331579 1.75782113
0.00000232 0.00029703 0.00007018
3.21469060 8.15888278 1.24867439
-0.00013410 0.00006076 -0.00001967
-1.08611073 4.47582181 -6.22146654
-0.00007156 0.00013099 0.00040203
3.26572865 16.73199538 -5.35513040
0.00004169 0.00004889 0.00024060
3.18879317 5.78463010 -2.76738339
-0.00021518 0.00034275 -0.00019850
3.69397126 5.35490429 5.94071879
0.00021015 0.00007360 0.00012353
-12.25768975 -5.25849548 0.23713362
-0.00010435 -0.00011870 -0.00009091
13.78282886 20.10099293 -29.80363228
-0.00000636 -0.00028717 -0.00005642
11.83986578 -4.57080334 -11.22483393
0.00030926 0.00024039 -0.00017772
-2.02988090 22.59088494 -10.46413285
-0.00033591 -0.00014878 0.00001995
-16.32061073 0.61700504 -9.99379830
-0.00008947 0.00003979 -0.00030642
6.65837235 -5.62381798 4.37140417
-0.00022687 0.00010711 0.00010276
-18.74091848 -2.37449335 -2.37041741
-0.00022989 0.00030939 0.00019360
-1.29997282 -13.55083849 -6.49980054
0.00010056 -0.00000707 -0.00013345
6.93950417 -29.75763646 -10.57415650
0.00015189 -0.00004798 -0.00008213
-9.32894405 7.33031761 -10.13846772
-0.00014172 0.00030216 0.00032575
-12.09663762 2.29364279 -6.84140837
0.00008207 0.00030585 0.00014339
10.86561852 -1.95584175 7.44761992
0.00020628 -0.00051088 0.00010348
-7.53334807 12.09039007 -21.35922670
-0.00012471 0.00018625 0.00002941
-0.25469367 -3.62783756 -1.66875906
0.00012580 0.00009654 -0.00016178
3.35689904 -3.01863010 14.08239850
-0.00039662 0.00028612 0.00007874
-4.21883041 -20.40941182 3.76056936
-0.00005631 0.00007378 -0.00012220
-2.42036787 0.86210812 -2.46146332
-0.00053097 0.00020861 -0.00021581
28.41529092 1.76959495 0.83938114
-0.00035018 -0.00007152 0.00018279
7.39260994 14.95668066 -2.19754624
0.00010715 0.00002514 -0.00021647
0.38491116 -2.33268333 8.43330180
0.00016317 -0.00008494 -0.00020707
4.03782139 5.14907814 -11.73461077
0.00029288 -0.00050574 0.00023382
-9.47251980 2.65493062 0.06534635
-0.00006743 0.00044238 0.00004344
-1.71828081 -6.32189581 -16.67571155
0.00018234 -0.00029275 0.00024204
-1.43087705 10.44526537 22.60538638
-0.00003247 0.00010267 0.00002855
17.59063745 -0.55151406 0.96335987
0.00007763 -0.00031972 -0.00046609
6.44160822 -13.71501131 13.44954621
0.00003898 -0.00026846 0.00013794
-9.31053077 7.16299294 7.02123620
-0.00028835 0.00009230 -0.00000683
16.90566690 -17.90282946 20.99996364
-0.00007788 -0.00015221 0.00010630
29.80103255 -8.89142095 -15.17228284
0.00021827 -0.00015295 -0.00002796
-8.13177868 -14.49963461 -5.59438403
-0.00057372 0.00020823 0.00003083
-21.22162885 13.53804596 5.62595240
0.00010235 0.00007644 -0.00010123
-10.19084050 12.82382463 7.19073665
0.00008333 -0.00021153 0.00009014
12.12240898 -6.36639713 5.09313564
0.00008373 0.00021072 0.00005514
-14.64631364 8.05655459 4.72755077
-0.00023997 -0.00013237 0.00017636
-5.18770287 -1.67235255 -6.30138421
-0.00008583 0.00002889 0.00005256
13.49789337 2.16742079 28.64762691
0.00017573 0.00015429 -0.00044926
-17.65674302 -24.97747929 32.56501130
0.00001707 -0.00018863 0.00028278
-2.33412651 10.73825051 6.23282652
0.00001077 -0.00040509 -0.00008640
-5.63196042 4.72751727 -12.62212472
0.00011785 -0.00017823 0.00009320
-13.70697838 21.72782897 -3.20407689
0.00011515 0.00053127 -0.00032059
-6.38954004 -0.65013481 7.64383787
0.00015698 -0.00032709 -0.00015232
10.89198796 -10.02167682 17.98295834
-0.00003803 0.00014136 0.00037629
14.66284621 -7.61116356 -3.05356126
0.00005044 0.00020890 -0.00033988
-1.35627991 -8.19159762 -9.55221577
0.00032954 0.00004155 -0.00000938
13.11116292 -9.41236507 -9.92352353
-0.00001757 -0.00012044 -0.00004892
2.41767041 1.27466078 -20.51502141
-0.00073970 -0.00120577 0.00014133
0.83200969 0.13420452 -18.03885518
-0.00008732 -0.00049708 -0.00014764
1.15287345 11.49753691 16.27618636
0.00024811 0.00000742 -0.00139965
3.88724356 11.96497935 14.57006959
0.00036143 -0.00001065 0.00055719
-40.25367370 1.33175062 3.77336436
-0.00022931 -0.00043444 -0.00130729
-40.29206469 1.08006860 6.77911947
0.00020757 0.00092972 -0.00016500
-3.47574384 -10.36595129 -0.59769255
0.00004247 -0.00003010 0.00116248
-3.78761779 -8.16484204 -2.58741827
-0.00112757 0.00036914 0.00015981
7.46604059 7.59348333 -7.42356204
-0.00025368 -0.00032847 0.00107186
8.85295682 6.60113903 -4.80155055
-0.00105564 -0.00084088 0.00030577
-2.36612761 4.59032986 11.67281722
0.00007328 0.00044970 0.00080508
0.70044600 4.90385934 11.91560425
-0.00006474 0.00071887 -0.00023014
-5.41400964 -9.61817139 -13.29180386
0.00088157 -0.00032630 0.00124684
-6.83322879 -6.94910159 -12.88765959
0.00036924 -0.00053400 -0.00047271
-11.81434577 5.14303821 -0.81712152
-0.00048171 0.00029285 0.00006360
-12.74545584 7.80707232 -0.63335998
-0.00019423 -0.00081966 0.00083329
19.71789264 -5.37587683 -5.65604365
0.00014556 0.00009683 -0.00021592
21.28481309 -7.86236542 -6.27330426
0.00081971 0.00033945 0.00013714
11.33650768 -11.33095987 11.73728501
0.00053743 -0.00008677 -0.00091712
11.27709767 -11.98168345 8.98770285
0.00078557 -0.00059005 0.00095281
5.44308414 10.48831876 1.29917730
0.00023275 -0.00021601 -0.00083824
7.70682227 11.17389324 2.98132377
0.00100243 -0.00002372 0.00002037
-3.68703691 -12.87046442 13.35188721
0.00068615 0.00066683 0.00016467
-6.34761551 -13.59800224 12.60843351
-0.00000849 -0.00082680 -0.00037516
-29.44714944 -14.69944400 -21.37201422
0.00025843 -0.00076029 -0.00009553
-27.72164040 -14.42083525 -19.23669925
-0.00037513 -0.00029040 0.00091382
-4.01487628 16.76833002 1.18203514
-0.00037658 0.00088486 -0.00051147
-2.84720997 17.87161521 3.51988222
-0.00143987 -0.00074930 -0.00033710
3.00206587 6.80522432 2.31090492
0.00029290 0.00032564 -0.00057593
2.92337164 7.55740975 -0.56337402
0.00046492 -0.00105178 0.00067309
-0.91509288 3.28432403 -7.60724019
-0.00030549 -0.00060790 0.00080073
-1.60591403 3.50407230 -4.77364092
-0.00004738 -0.00082561 -0.00057196
1.60538051 16.89875607 -4.73481533
0.00067968 -0.00034444 -0.00102006
2.92145456 15.12048694 -6.36271834
-0.00012958 0.00021480 -0.00037548
1.67104135 5.26330877 -3.82465103
0.00108696 -0.00020713 0.00006529
4.37932969 6.24163644 -4.03712610
0.00038807 -0.00014417 -0.00018773
2.31487349 4.33056526 6.29005803
0.00013180 0.00019600 -0.00029348
5.19064220 4.16846958 5.48254523
-0.00024730 0.00000795 -0.00050651
-12.22873728 -3.82986063 -1.12274138
0.00003265 -0.00019973 -0.00010367
-13.78977873 -6.10195859 -0.37950694
0.00063421 -0.00061921 -0.00017527
14.19772511 18.80886757 -28.50710776
-0.00013677 -0.00013377 0.00040696
15.34970629 21.32758410 -29.89258330
-0.00054700 0.00011788 0.00032495
12.37364033 -3.61296247 -9.64420533
-0.00012347 0.00058403 0.00021425
10.01038342 -5.07237385 -10.82514723
0.00016509 0.00107097 -0.00060243
-1.30849257 24.16156079 -11.13010900
-0.00082807 0.00061664 0.00031679
-0.73261181 21.85152740 -9.39486023
-0.00020585 0.00007908 0.00013029
-17.86648580 -0.22157852 -9.45446650
0.00053836 0.00012518 0.00039735
-15.07279263 0.71870882 -8.60014378
0.00027885 -0.00014928 0.00120353
6.26501225 -3.81236231 4.14681175
0.00050784 0.00010698 -0.00028105
8.15753896 -5.83603018 3.41204297
0.00036839 -0.00060519 -0.00030567
-17.85202959 -2.84431782 -3.88856078
0.00025844 -0.00007976 -0.00025903
-20.51826886 -3.05655151 -2.45487516
-0.00127849 0.00028465 0.00074086
-0.90805782 -15.37406425 -6.55597007
-0.00077518 -0.00000310 -0.00032966
-1.60184917 -13.49202808 -4.58104387
0.00009960 0.00028138 -0.00080656
6.44006318 -30.53716456 -12.25755028
-0.00063191 -0.00131885 -0.00008347
6.52191443 -30.83579104 -9.09785303
-0.00106050 -0.00057789 -0.00150435
-9.24332848 7.77359998 -8.31839918
0.00103155 0.00015071 0.00018683
-10.35919396 8.59690891 -11.02031616
-0.00067167 0.00065864 -0.00008233
-10.70107484 3.18596665 -6.36763240
0.00002381 -0.00032039 0.00091514
-13.36305068 3.53211088 -6.46566790
-0.00055286 -0.00008440 -0.00155355
9.26942601 -1.67942401 6.51139026
0.00036308 -0.00003134 -0.00011795
10.72618045 -2.91834157 9.07603685
0.00126504 -0.00085156 -0.00077632
-8.53278304 12.57679365 -19.77718907
0.00043929 0.00054389 -0.00104410
-8.11083761 12.87114681 -22.87434506
0.00080602 0.00052128 -0.00032595
-0.91042767 -4.75973600 -3.12077530
0.00027531 0.00037266 0.00090923
-1.18088546 -4.28863153 -0.14461219
0.00037496 0.00006143 -0.00018618
4.66629107 -4.39654254 13.67078780
-0.00065462 0.00089247 -0.00037853
3.04855824 -3.73077397 15.79387597
0.00010135 -0.00090136 -0.00035689
-4.67609651 -18.67771844 3.52782495
0.00023932 -0.00053295 0.00005199
-2.30909342 -20.67067400 3.99425263
0.00017664 -0.00030092 0.00050297
-3.91337203 0.45287438 -1.13352090
0.00103271 0.00027536 0.00054724
-1.05296084 -0.55989473 -2.26041919
-0.00074759 -0.00026963 0.00009341
28.75073979 3.31289742 -0.09972003
-0.00025809 0.00006873 0.00033012
28.45808710 0.39956765 -0.49898645
-0.00004344 -0.00000290 0.00045754
6.62652880 13.72207820 -0.91059539
-0.00020948 -0.00007207 0.00011730
5.94209097 16.19350064 -2.50891574
0.00035387 0.00096309 0.00056992
-0.85299066 -1.78770807 9.81950018
0.00038888 0.00055613 -0.00011969
-0.33106747 -4.12539275 8.00217752
-0.00051053 -0.00103696 0.00025316
4.85485741 3.55188241 -11.02307504
-0.00166299 0.00003155 -0.00023366
4.30077183 5.17721374 -13.55473350
0.00016105 0.00034557 -0.00013173
-8.57502896 1.12943574 -0.42902736
0.00122080 -0.00007677 0.00115168
-9.67044627 2.30483552 1.88883145
-0.00018433 0.00037187 -0.00054712
-0.19681371 -7.37627753 -16.87443365
-0.00086487 -0.00015802 -0.00048647
-3.07110244 -7.12421612 -16.11375100
0.00028433 -0.00018215 0.00005767
-2.51086223 9.38761331 23.70840368
0.00079540 -0.00045830 0.00039192
0.30010459 10.07802933 23.20141537
0.00049184 -0.00026682 0.00020088
18.05829750 0.81804246 2.22677596
0.00035076 -0.00037017 0.00026583
18.55794220 -2.03545403 1.34476373
-0.00046779 -0.00087874 0.00030250
5.42054253 -14.84572498 12.46271936
0.00122220 -0.00119312 0.00024361
7.88896334 -13.54742676 12.03027933
0.00032194 -0.00019641 0.00021179
-9.37470728 5.68142246 5.98240668
-0.00057246 -0.00012874 -0.00104897
-8.67982467 8.56041786 6.12527124
-0.00014269 0.00093396 0.00079629
18.10439671 -19.18436348 20.36763261
-0.00061654 -0.00059305 0.00007704
15.79554156 -18.57224320 22.45512625
-0.00021647 -0.00087286 -0.00044152
29.87883450 -7.68429405 -16.61459917
0.00052820 0.00012750 0.00072903
31.58245987 -9.48027288 -15.04085660
0.00007179 -0.00053825 -0.00007103
-9.53596275 -14.00326171 -4.59861596
-0.00084973 -0.00059436 0.00035365
-7.27757676 -15.89857797 -4.55769592
0.00013772 0.00035298 -0.00031336
-20.34479874 12.90406206 4.04911453
-0.00028678 -0.00043656 -0.00062039
-19.90610877 13.39421265 6.86835091
-0.00021325 0.00006681 -0.00042133
-11.06981853 14.21910313 6.47173101
-0.00016923 0.00015448 -0.00144310
-8.71835562 13.81825269 7.84553070
0.00095324 -0.00005373 -0.00096353
12.22699994 -5.82419729 3.30330527
-0.00006301 -0.00034354 0.00001953
11.60967077 -4.93182461 6.05752333
-0.00019942 -0.00067566 -0.00024535
-13.46659957 7.81199971 6.11077406
0.00059237 0.00073379 0.00007285
-16.29042559 8.26205387 5.69694015
0.00019689 -0.00102688 -0.00053537
-4.27556863 -0.79540106 -4.85539407
0.00006926 -0.00011715 0.00004391
-4.39037232 -1.12310230 -7.93031242
-0.00029696 0.00092602 -0.00054808
11.70102605 1.61418442 28.94903499
0.00062070 0.00009710 -0.00074107
14.73392968 0.98603354 29.59178733
-0.00020417 -0.00059783 0.00003314
-17.17258501 -24.55760315 34.29812969
-0.00007665 0.00061621 -0.00094085
-19.30944509 -25.48775822 33.01121933
-0.00031435 -0.00071054 -0.00031599
-0.54376579 11.31443062 5.96732958
-0.00053762 -0.00055268 0.00165493
-2.51423702 10.18659818 8.04212739
-0.00029378 0.00052473 -0.00049338
-7.00200516 5.44379175 -11.51890411
-0.00100080 0.00081653 0.00003488
-5.89492940 5.71610360 -14.09826885
0.00052351 0.00036390 0.00003251
-12.65684118 23.02015094 -4.03586748
0.00003457 -0.00049809 0.00127902
-14.80747289 22.75698074 -2.20372539
-0.00063135 0.00073185 0.00072766
-5.96619011 1.11478821 8.04509911
0.00070641 0.00014871 0.00029990
-7.09788662 -1.33946999 9.19571013
-0.00013256 -0.00020097 -0.00055509
9.21133848 -9.85639715 18.90931067
-0.00007194 -0.00034839 0.00023484
12.32754583 -9.44040466 19.01203849
0.00025305 0.00029992 0.00112975
14.04829035 -6.71269521 -1.47697451
0.00131032 0.00017275 0.00015350
16.43572356 -8.28017492 -2.53989466
-0.00107388 -0.00016503 0.00005736
-0.91538765 -6.61087188 -10.28260259
-0.00052681 -0.00047327 0.00024880
0.20152112 -9.29676171 -9.48774162
-0.00060172 -0.00155298 0.00079751
12.87082600 -7.55007131 -10.07300323
0.00045706 -0.00025831 0.00064894
12.47278298 -9.95012487 -8.34393866
0.00003208 0.00027935 0.00014150