First atomset in PBE400 file s0020/md081.r
-10.23186847 6.03006170 4.25759434
0.00026358 -0.00023336 0.00013643
-15.65169506 8.76560536 -4.30804906
0.00032255 0.00002292 -0.00018785
2.36545451 17.31416685 -10.90574069
-0.00019541 0.00034214 -0.00057373
-3.70976032 22.13288573 17.41807442
-0.00001838 -0.00036098 0.00006550
26.88662140 -11.61223292 0.76698545
-0.00027388 0.00021057 -0.00034979
4.55115616 -3.08115601 8.90217681
0.00002052 -0.00024324 0.00024563
15.29361229 8.58292152 23.44270603
0.00016233 0.00063478 -0.00032462
-5.58572460 -5.69614169 12.54375372
-0.00010556 0.00005109 0.00014175
-5.27708373 5.11954766 4.43183323
0.00026094 0.00013062 -0.00030446
12.23324561 -6.63431792 -14.12889297
-0.00007986 -0.00019367 0.00002043
-7.72819005 -9.11728690 -7.44720915
0.00000040 -0.00014057 0.00034899
-9.96497248 -1.87078305 8.60156756
0.00017228 -0.00009515 -0.00001654
-12.16570556 7.67824427 -31.45367782
0.00019524 0.00016886 0.00003239
-3.15103689 -13.33121951 1.71709011
-0.00029086 -0.00012539 0.00040915
2.71209275 -10.20066034 5.93879120
-0.00005810 -0.00001820 0.00018638
-13.09732599 11.47307340 -18.43139949
-0.00013736 -0.00020904 0.00051302
24.84564554 -15.19487488 6.06092696
0.00028175 0.00004298 -0.00033267
11.82583217 2.73805514 -6.46740054
0.00002799 -0.00003856 -0.00005353
3.71793241 -16.21797664 11.32941628
-0.00022407 0.00021296 0.00019884
-23.69485923 -8.46574231 -25.19182488
0.00009880 0.00008215 0.00004926
15.73890327 9.84744260 -5.38790830
-0.00019275 0.00002291 -0.00002973
21.48737321 2.58328542 -26.14449421
0.00006040 0.00037722 0.00005424
6.88180907 -15.90726953 5.17827524
-0.00008831 -0.00000858 -0.00022876
0.30049226 11.04311110 11.97099071
-0.00027120 -0.00049950 -0.00001918
12.25264612 -10.92339893 0.26138068
0.00003972 0.00003646 -0.00004881
-8.11152124 -11.69781192 -15.62712092
-0.00019704 0.00049223 -0.00004259
1.16960661 -4.76788268 5.42051904
0.00006570 0.00005924 -0.00013994
-18.23592608 2.17421700 4.76803498
0.00039207 0.00042822 -0.00022439
13.47600392 1.90407043 12.06736669
0.00024343 -0.00008617 0.00033990
-20.38896683 -4.27301921 -0.83648553
-0.00024910 0.00013713 -0.00037077
-2.18588458 0.26189596 32.46148464
0.00043123 0.00000657 -0.00015653
8.69957405 -0.10289701 7.73620924
-0.00020025 -0.00005165 -0.00000365
1.22858322 0.18593610 1.42217702
0.00011575 -0.00002009 0.00013056
18.64172443 2.05664564 -10.52870605
0.00017885 -0.00015452 -0.00016207
7.20673222 -8.88088374 -1.86978420
-0.00019087 -0.00009138 -0.00003570
-0.12926761 6.53878499 17.90294855
0.00022983 -0.00009901 0.00025513
-3.28807966 -4.56613264 -15.78732977
-0.00037538 0.00008225 0.00034439
7.32672712 -8.07471037 -16.36834128
0.00025476 0.00016611 0.00008293
-12.52318326 -21.31622059 0.88920906
-0.00025030 0.00012586 -0.00023490
8.64452164 8.43696971 -12.60542644
0.00006237 0.00026149 0.00030347
0.56618596 6.47727302 0.63295157
0.00013370 0.00015963 -0.00055241
5.93523069 4.02450156 -0.38840473
-0.00003365 -0.00010489 -0.00000973
7.85247001 -3.52316341 -2.62659077
-0.00007300 0.00009269 -0.00003317
6.42611830 -10.05247239 16.50124648
-0.00008161 0.00017194 -0.00034753
-10.92502776 -2.66876263 0.68737224
0.00020073 -0.00003547 0.00049703
-24.34754405 -5.65520831 -6.70483437
-0.00020521 -0.00022200 0.00021189
-4.88422683 16.34843668 -2.76436026
0.00024538 0.00003976 -0.00012839
-12.47895602 -8.12113524 14.14193108
0.00010431 0.00001506 -0.00004738
16.65070201 21.04710667 -18.47104440
-0.00019431 0.00011036 -0.00024277
-13.16917825 -2.38462806 16.20278696
-0.00010954 0.00010548 -0.00004673
-2.93632553 1.37828950 4.00830277
0.00020246 -0.00018907 0.00012289
-7.35150523 3.74523171 21.30454992
-0.00003234 0.00011362 0.00001146
0.94793874 -10.94557979 17.08984811
-0.00020376 -0.00024461 0.00030188
-3.75573650 -9.58319341 -18.17397169
0.00007406 0.00002818 0.00012107
-19.11432252 0.23581712 -3.83842800
0.00003146 -0.00002584 -0.00040099
2.93392502 1.04705310 -13.41842209
0.00009834 0.00018519 0.00005393
6.51489337 -4.04876342 3.50212306
-0.00023168 0.00078719 -0.00005918
-4.50168055 9.68013532 -12.01142372
0.00010736 0.00003961 0.00013493
11.07195078 4.93787652 -14.86825378
-0.00012234 0.00024332 -0.00021798
-4.85273916 6.51630004 15.41089375
-0.00028728 -0.00022320 -0.00009113
-8.41258961 20.63946946 -4.06951521
-0.00006679 0.00024468 0.00020012
5.11016049 5.42229519 -6.92833015
0.00001740 -0.00054243 0.00035022
16.32252272 -7.49967713 2.18251061
0.00012872 0.00008907 -0.00006037
5.65542103 0.50731732 -8.92095308
0.00029020 -0.00043801 -0.00004953
-11.24544514 6.01384528 5.91744804
0.00076226 -0.00024614 -0.00050119
-10.60822603 7.67589901 3.45962660
-0.00098537 0.00033965 -0.00137879
-14.42640844 8.19445911 -5.53967278
-0.00062240 0.00026244 0.00012146
-16.27857220 10.36382296 -4.94568698
0.00046532 -0.00005166 0.00022313
1.06015104 18.13396554 -9.97656220
0.00016489 -0.00002728 0.00124203
3.37292897 16.33826292 -9.66289534
-0.00021645 0.00016340 -0.00092068
-4.33657219 22.90643780 15.85691930
-0.00000429 -0.00123617 -0.00026345
-5.24522089 21.71536775 18.38127443
0.00097447 -0.00033284 -0.00009883
27.12411447 -10.96236313 2.45094850
-0.00027759 0.00010995 0.00054670
25.47460301 -10.61165378 0.07701784
-0.00001145 -0.00038739 -0.00105474
4.14183684 -4.20755869 10.38889240
-0.00104635 -0.00061904 0.00074037
3.66205944 -3.86620694 7.44865568
-0.00031866 -0.00074430 -0.00083228
15.71258415 6.92844891 22.86384606
0.00009941 0.00030052 0.00045715
16.61610969 9.03288178 24.63179506
-0.00019892 0.00071091 -0.00007974
-6.41922480 -7.17161579 13.19410262
-0.00031655 -0.00062217 -0.00059862
-7.08700837 -4.54747972 12.36273105
-0.00019907 0.00040681 0.00031737
-7.14143107 5.28628618 4.58852933
0.00164146 -0.00086249 -0.00021004
-4.87260906 6.82592129 3.76680758
0.00020550 -0.00023144 -0.00025027
11.34349510 -7.15493969 -12.48638468
0.00025872 -0.00032034 0.00014320
11.20656280 -7.25404007 -15.49653623
-0.00072622 0.00046221 0.00197692
-6.35908178 -8.36708655 -6.35733484
-0.00006554 0.00049302 0.00035826
-7.49409246 -10.95866504 -6.89374876
0.00023535 -0.00012347 -0.00064902
-10.35612353 -3.76801081 9.23980737
0.00096297 0.00027202 0.00017334
-11.82698026 -1.40854982 8.34241896
-0.00011773 0.00029256 0.00055881
-11.68613268 5.88386980 -31.06988668
-0.00089761 -0.00050293 -0.00038882
-10.68865141 8.61279408 -30.78300016
0.00015244 0.00043700 -0.00032111
-2.73897929 -11.87152660 2.87624545
-0.00018678 -0.00049041 -0.00020284
-1.80448976 -14.60426434 1.93239948
0.00029724 -0.00006497 -0.00019929
2.08241384 -11.92877873 5.74656345
0.00031657 -0.00051775 -0.00001275
1.28632469 -9.02917820 5.69408522
0.00043752 -0.00028024 -0.00027170
-12.84006001 12.51228750 -20.06790523
-0.00109976 -0.00023899 0.00008273
-14.21053614 12.44997907 -17.28812525
-0.00023205 -0.00044007 -0.00030407
25.09528393 -15.83953367 4.34838890
-0.00016506 -0.00003340 -0.00047597
26.54937135 -15.64387858 6.66627313
-0.00037960 0.00092789 0.00054533
10.57675206 1.37991377 -6.70125596
0.00001300 -0.00088834 0.00119306
12.79414591 2.45344048 -4.91649523
-0.00017904 0.00040039 0.00008807
3.79262708 -16.60549593 13.08885956
-0.00059956 0.00008737 -0.00030930
2.51776063 -14.77665900 11.01950918
-0.00069880 0.00036250 0.00004164
-25.55860649 -7.91770870 -25.17189720
-0.00030766 -0.00070226 0.00010793
-23.57795130 -8.31758013 -27.06050810
-0.00068319 0.00001511 -0.00005078
16.28869055 9.38303883 -3.71891785
-0.00087786 0.00052966 -0.00019434
16.61771346 8.53756254 -6.47903576
-0.00095336 -0.00112697 0.00036505
21.40462634 1.45724389 -27.80671088
-0.00045855 0.00020611 0.00037383
22.86833107 1.94115168 -25.10383091
0.00056426 -0.00004449 -0.00042467
8.43572313 -15.07282093 5.76043576
0.00076893 0.00093664 0.00016062
6.50898061 -15.54637587 3.50850709
-0.00042260 -0.00002983 0.00078227
0.54690487 12.31793561 10.70265569
0.00027117 -0.00040259 0.00077512
-1.53638494 10.60288258 11.82885042
-0.00016541 -0.00120651 -0.00031847
13.22537144 -12.56072158 0.13404922
-0.00024253 -0.00102446 0.00000363
13.48615671 -9.60963005 0.63885581
-0.00024746 -0.00023860 -0.00029913
-9.63591628 -11.50297847 -16.78869441
0.00043157 -0.00011058 -0.00008751
-8.14754062 -13.42147946 -14.80777957
0.00058974 -0.00163906 -0.00003726
-0.37698828 -3.98867475 5.90457278
0.00009392 0.00061533 0.00066483
1.96259742 -3.98292287 3.99522666
0.00032764 -0.00017695 -0.00059819
-17.35813956 3.82387571 4.73835937
-0.00025381 -0.00038827 0.00021333
-16.99155689 1.01121997 5.35912991
0.00009861 -0.00021864 0.00055733
13.17090749 1.98602678 13.86413673
-0.00066818 0.00071603 -0.00025458
13.17348240 0.25943076 11.16987770
0.00075335 0.00104734 0.00019086
-21.62934505 -5.63460818 -0.81940853
-0.00016585 0.00015642 -0.00031048
-21.05763445 -3.04884704 0.25155780
-0.00050988 -0.00035126 0.00000091
-2.12758140 -1.67272362 32.50593450
0.00091200 -0.00044145 0.00060241
-0.21341272 0.59616009 32.74706088
-0.00015140 0.00041638 -0.00073477
9.04392948 1.69158055 7.83379916
-0.00073767 -0.00047240 0.00017643
7.18481521 -0.59730329 8.73432061
-0.00011769 -0.00104196 -0.00016224
-0.38740471 0.47193988 2.61607937
-0.00004564 -0.00031533 -0.00094066
2.76240161 0.70798313 2.32453390
-0.00028333 -0.00051658 -0.00060979
19.93368863 1.47095838 -11.82448076
-0.00028375 0.00002004 0.00040764
16.91461122 1.95830369 -11.41975940
-0.00054536 0.00024234 0.00010202
5.98412277 -9.68865814 -0.70892495
-0.00101938 -0.00048759 0.00014042
8.93141077 -9.38051438 -1.27510903
-0.00024935 -0.00030324 0.00000095
-0.27429167 5.00032859 18.89661665
0.00059860 -0.00034271 0.00023576
1.65162297 6.54203430 17.24917864
0.00133599 0.00039136 -0.00028387
-4.05305127 -5.45698298 -14.29316738
-0.00030944 0.00082133 0.00076593
-4.76331818 -3.61639101 -16.63222357
0.00072965 -0.00020278 0.00080427
5.63011338 -8.67808873 -15.99685018
0.00087306 -0.00043005 -0.00006810
7.31179361 -6.72852358 -17.64868779
-0.00089353 0.00088667 -0.00096768
-12.00277257 -20.29346612 2.50369256
0.00010961 0.00030055 -0.00004341
-14.38162368 -20.55316724 0.59999673
-0.00036035 0.00076772 0.00013749
9.17113278 8.49089705 -10.82095516
0.00076782 -0.00064357 -0.00016505
6.77607636 7.90071097 -12.58474557
0.00011545 0.00030668 0.00051151
0.23782299 6.74835599 -1.11504663
0.00057596 0.00051912 0.00006308
1.30782367 4.80047796 0.85583981
0.00022427 0.00087339 -0.00014759
6.34609260 5.66555609 -1.27895724
0.00005114 0.00002967 0.00007005
5.67773788 2.69244778 -1.71630985
-0.00050642 -0.00028721 0.00038546
7.05905858 -5.17671593 -2.86660251
-0.00014782 -0.00077192 0.00048960
6.56316787 -2.09472326 -2.77465056
0.00080584 -0.00012727 -0.00137306
4.53105541 -10.06960406 16.42857106
0.00062998 -0.00011301 -0.00018059
6.87649739 -9.05566324 18.04563468
-0.00086526 0.00000735 -0.00050816
-12.52342842 -3.20516696 -0.26694621
0.00036020 0.00037934 0.00015745
-11.41937341 -0.84825396 0.83422437
0.00035029 -0.00086183 0.00017994
-25.65577557 -4.25353453 -6.67652871
0.00054203 -0.00011622 0.00029257
-25.34285121 -6.91336329 -7.46290599
0.00019946 -0.00086198 0.00079523
-5.20716277 18.20857937 -3.03557562
-0.00040001 0.00042904 0.00059790
-5.80704173 15.84596271 -1.24055099
0.00095229 -0.00033094 0.00038385
-10.98236395 -8.25681533 15.32131696
-0.00034682 -0.00051363 -0.00017133
-13.97062522 -8.68159202 14.89442222
0.00002486 0.00069553 -0.00055805
15.26367005 21.57257213 -17.05738952
0.00017957 -0.00037048 0.00059285
17.49741730 22.56332060 -18.95758372
0.00008085 -0.00035066 -0.00020303
-12.91063455 -3.98259447 15.28417924
0.00039693 0.00037434 0.00020638
-14.15520731 -2.94598004 17.75863720
0.00119270 0.00021299 -0.00016306
-2.52035886 1.12127116 5.77521592
0.00009312 -0.00058222 0.00059167
-3.87749788 3.12884286 3.99226059
-0.00035480 -0.00045261 0.00019598
-5.64216574 2.96727844 21.65455962
0.00095104 0.00084475 0.00057510
-8.50767954 2.66137698 22.20466329
0.00090682 0.00066551 0.00055701
0.78200534 -12.30757266 18.31694442
0.00065418 -0.00001372 -0.00003979
0.81560796 -11.65114224 15.31648294
0.00052551 -0.00012503 -0.00003216
-5.06221732 -10.38995920 -17.17667585
-0.00020270 -0.00096870 -0.00108740
-3.16704576 -8.15341351 -17.20234381
0.00000728 0.00033602 0.00024174
-18.94841471 0.09901297 -5.66529181
-0.00021540 -0.00086401 -0.00043687
-20.03948234 -1.27009674 -3.10298793
-0.00083823 0.00018821 -0.00075499
3.32263434 -0.71288566 -14.00402593
0.00034631 0.00003282 0.00055370
3.72994248 2.18290966 -14.53491247
-0.00106446 -0.00066153 0.00074059
8.08986634 -3.08487256 3.03058298
-0.00058260 -0.00016108 -0.00057130
6.25921258 -4.79369449 1.91280276
-0.00016147 -0.00011389 0.00097186
-5.23367791 11.26257789 -12.04750245
-0.00097695 -0.00061485 -0.00053500
-4.76408041 8.69464153 -10.41066153
0.00078925 -0.00040063 0.00017211
12.59081081 4.27985777 -13.89028710
-0.00063245 -0.00022723 -0.00125538
10.58362506 6.25731704 -13.60129075
-0.00077545 -0.00135924 -0.00005751
-4.75389995 4.93125265 14.24114118
-0.00046225 -0.00003273 -0.00054075
-3.20574726 6.80259387 16.15956423
0.00126908 0.00013126 -0.00063757
-9.53749580 21.02216732 -5.42240027
-0.00130647 -0.00103911 0.00021447
-9.52589718 20.50014975 -2.57158739
0.00004088 0.00038329 0.00031761
6.49681447 4.60617998 -7.95307146
0.00002754 -0.00113265 0.00059834
6.15411847 6.72620576 -5.84273004
-0.00052193 -0.00010073 -0.00047082
17.85371323 -7.90110688 3.25629985
0.00018123 0.00007655 0.00001183
16.07352839 -5.63085545 2.65588422
0.00019975 0.00043820 0.00044739
7.26179195 -0.39542678 -8.96808259
-0.00087291 -0.00032817 -0.00003213
4.36671548 0.13119236 -10.35067598
-0.00092310 0.00047610 0.00043192