First atomset in PBE400 file s0001/md034.r
7.58797275 9.11674402 -12.10038305
0.00004131 -0.00003516 -0.00007520
26.31533110 8.36502217 12.69822214
-0.00017578 0.00033707 -0.00006380
-1.86493962 -6.81717438 0.49549664
0.00012898 0.00010759 -0.00055473
-2.79721523 13.88792023 -7.94560983
0.00034755 0.00034935 -0.00040989
2.68267794 -2.82822060 4.65720366
0.00045135 0.00028805 -0.00016991
-0.74360281 -13.10326674 -14.28302587
0.00003143 0.00040329 -0.00021713
8.51794001 -2.81509599 -20.50937206
-0.00005402 -0.00022450 -0.00040881
-6.71430665 -5.20522441 -7.74731213
-0.00018303 0.00002437 0.00002415
-16.83284033 -10.53158180 -4.64736343
-0.00009846 -0.00003426 -0.00026074
20.18635107 -18.59357416 -10.49736863
0.00002222 0.00005455 -0.00012728
-11.31589361 17.66844719 17.72043912
0.00044044 0.00003726 0.00042634
-12.02729550 -4.75620136 -16.23759779
0.00019836 -0.00000923 -0.00005536
15.07970063 8.25667365 -1.13739624
0.00013172 -0.00001923 0.00016585
0.85362080 0.76743096 -9.07287972
-0.00019886 -0.00000700 0.00013403
1.64262090 23.31923258 0.12813372
0.00038236 0.00021847 -0.00003856
-2.39325099 9.94754309 -5.21960958
0.00040156 -0.00005764 0.00011180
9.85662146 9.46966126 16.58488443
0.00016351 -0.00029695 -0.00005570
-6.52431220 1.14834635 -4.72163496
-0.00000119 -0.00018012 -0.00030936
2.99804194 9.72248423 -5.78376364
-0.00016365 0.00026751 -0.00011858
-2.33496098 11.55237826 23.08238700
0.00016756 -0.00026061 -0.00014717
2.65752679 3.55638896 5.81450625
-0.00024361 0.00038365 0.00022225
-13.38454996 5.36596203 2.36508549
-0.00030350 0.00027168 0.00042118
-1.19204882 -0.44372113 6.85485095
-0.00003656 0.00030145 0.00000253
-2.33006405 -20.16785658 25.84667838
0.00005496 0.00011274 0.00001076
12.24789793 0.50557617 -9.92995005
-0.00000759 -0.00003300 0.00019838
2.29205799 15.41690161 3.28979565
-0.00024567 -0.00007283 -0.00012797
-9.95375326 -8.32443853 3.09722620
0.00016596 -0.00009887 0.00010981
7.43662714 16.67980342 -0.59814008
-0.00025957 -0.00008438 0.00021429
16.71879947 1.63508265 10.45099282
-0.00009491 -0.00013756 -0.00028656
-10.20219326 -0.87586551 3.60479559
0.00041140 -0.00010672 -0.00023355
-7.12003398 -16.56245884 4.31281695
-0.00011789 0.00014598 -0.00011854
-6.04493354 0.40718213 0.12415994
-0.00003821 -0.00002204 0.00014758
-14.27216529 9.18838193 -1.02396147
-0.00029688 0.00009423 -0.00010888
4.37299733 -3.09253068 -4.06821293
-0.00015576 -0.00006137 -0.00061267
0.41766522 -7.86122244 8.96035786
0.00027763 0.00029321 0.00006669
-17.43720211 2.31327363 2.61333716
0.00002177 -0.00006083 -0.00015883
7.86846273 -1.80536037 -11.55050165
-0.00002497 0.00002298 -0.00018392
14.31957427 -11.32849792 15.77092432
-0.00020127 0.00019609 0.00007675
-7.87297368 -15.60431347 12.95548148
-0.00001689 -0.00030358 0.00007570
-4.23608561 -6.47893573 8.01337353
-0.00017578 -0.00030329 -0.00015795
13.14108296 -20.33845605 6.73516142
0.00036996 -0.00013898 -0.00003570
-9.09898207 -14.22952481 8.25874839
-0.00000615 -0.00000177 -0.00002482
-28.66676750 -4.24373866 -2.33102224
-0.00025016 -0.00002841 0.00009616
9.41133817 3.64767216 10.44252435
-0.00000028 -0.00009533 -0.00007774
-9.37386574 -9.90930051 -25.09756379
0.00035186 -0.00004682 0.00039186
8.04499053 12.59855894 2.80323986
-0.00020460 -0.00016053 0.00014844
-12.52278786 3.83934526 21.05453776
0.00019726 0.00006011 -0.00013886
3.70783543 3.55304151 -12.80671450
0.00025504 0.00007380 0.00007735
3.89214749 9.25383090 4.48997384
-0.00041501 -0.00004068 0.00064865
-15.55672608 -6.34788536 -8.64673289
0.00010502 -0.00023117 -0.00002031
-6.12268978 -4.95343529 -19.51659660
0.00009795 0.00000867 0.00018812
11.83566539 14.86818487 -11.87163155
0.00014239 -0.00058995 -0.00017026
-5.06629694 12.76659260 -12.71244740
0.00009750 0.00021753 -0.00008590
-3.31078485 -1.22111316 15.37078347
-0.00021523 -0.00024847 0.00024817
2.97486583 -7.89778257 13.25428403
-0.00010488 0.00004581 0.00005738
10.25581641 -11.73399119 -15.70673215
-0.00027997 0.00004902 0.00003835
12.34032068 -0.65333160 18.82541072
-0.00000200 0.00018537 0.00028831
4.86316255 -4.82278936 -14.82422533
-0.00030430 -0.00034043 -0.00005836
-17.88491086 0.86060195 -7.28240569
0.00017577 -0.00005718 -0.00032746
7.10699371 5.66341285 -4.89602860
0.00026831 0.00034441 0.00042342
-0.00442240 -5.29754054 -5.75697907
-0.00030968 -0.00004170 -0.00019751
18.19885155 5.99180505 -5.49698485
0.00016383 0.00031587 0.00010640
-5.83872631 -3.34298436 -12.27666219
-0.00007276 -0.00028116 -0.00001708
-0.88714927 -15.08998949 3.66817319
0.00004418 0.00024462 -0.00001310
8.18747825 10.23212541 -13.39834474
-0.00036737 -0.00042584 -0.00081448
5.76447805 9.18273942 -11.92127076
0.00108986 0.00074244 0.00025852
24.83062238 8.94935856 11.62909116
0.00127851 -0.00122546 -0.00064244
26.64451562 6.59936814 12.17010527
-0.00082523 0.00059935 0.00037313
-2.34737007 -6.25227195 2.18224929
0.00054380 0.00012847 0.00119405
-0.14920808 -6.88211322 0.58483127
-0.00080108 -0.00061868 -0.00062534
-2.92815629 12.25601191 -6.85598300
0.00024246 0.00079195 -0.00016945
-3.90024641 15.04440688 -6.94294628
0.00040545 0.00021279 0.00041739
3.94990193 -3.13020723 6.08660931
0.00080826 -0.00031887 -0.00151950
1.15097738 -1.93831417 5.33368907
0.00045183 0.00042048 0.00033230
-0.24824289 -11.35658013 -14.59961741
0.00101007 -0.00010979 -0.00049007
-2.52239808 -12.62464955 -13.82556504
-0.00005413 -0.00033017 -0.00049895
9.17537238 -3.73584805 -19.02519311
0.00018325 0.00027946 0.00108324
8.44829173 -4.14156597 -21.69374015
0.00024265 -0.00015550 0.00015581
-8.29818792 -5.62271149 -7.02467943
0.00047215 -0.00013994 -0.00048081
-5.77070236 -4.29101876 -6.36529467
-0.00024059 -0.00020771 -0.00009008
-18.62692847 -11.24721307 -4.87962573
-0.00040197 -0.00004587 0.00089031
-16.96958391 -8.85055273 -5.40979196
-0.00007932 0.00046495 0.00075875
21.62647813 -19.35287778 -9.56672962
-0.00007612 0.00020025 -0.00017569
20.96222961 -16.98603436 -10.96296399
-0.00068891 0.00017829 -0.00001431
-12.87734684 17.87118065 16.69201196
-0.00010788 0.00012470 -0.00060854
-11.25868153 19.52254384 17.99086845
0.00049223 0.00011732 0.00055187
-11.91783734 -5.87062378 -14.82998756
0.00007500 0.00063029 0.00161131
-10.75952247 -5.17260105 -17.49113016
-0.00053099 0.00052184 -0.00104054
15.34876812 7.96363217 0.67259155
-0.00066011 0.00054313 0.00049886
15.15911185 10.13341112 -1.29839912
-0.00019375 -0.00000850 -0.00076822
1.61594530 1.38616168 -10.63084171
-0.00043406 0.00023369 -0.00013321
2.44346711 0.54670505 -7.88250478
-0.00099540 -0.00114711 0.00036121
3.33764377 24.38063103 0.11069659
0.00002222 -0.00055377 0.00046449
1.91150539 22.23715767 1.58141496
0.00004475 -0.00018027 -0.00146780
-2.91058822 8.19435654 -5.31331569
0.00023593 -0.00062347 -0.00021927
-2.55154369 10.56004294 -3.37960484
-0.00038006 0.00006574 0.00044875
8.74717906 10.97760444 16.81865404
-0.00009331 -0.00049700 -0.00000057
9.61049887 9.01864370 14.77241642
0.00036852 0.00073011 -0.00054428
-5.12411527 0.54705907 -5.98216262
0.00034912 -0.00020361 0.00047159
-5.70710574 1.04009870 -2.88511139
-0.00073557 -0.00132635 -0.00052341
3.07260692 9.36613849 -7.58222255
0.00022086 -0.00030350 0.00041982
1.13753044 9.89255296 -5.46087464
0.00020854 0.00038965 -0.00046699
-1.80639409 13.40493717 23.41950458
0.00113792 -0.00110878 0.00133422
-1.92136206 10.60900111 24.65617676
0.00020328 0.00018450 0.00030705
3.94624465 2.99779867 4.58175314
0.00041226 0.00019757 -0.00077316
2.19211365 5.16758395 4.95524473
-0.00037706 -0.00033287 -0.00034092
-12.59261773 4.61405722 0.72671986
0.00050449 -0.00060822 0.00036495
-12.20760210 4.91204709 3.73380011
-0.00020095 0.00037503 -0.00004016
-1.82095688 0.89312099 5.73115531
0.00046649 -0.00140077 -0.00005542
-2.67048778 -1.52817327 7.38945061
0.00001812 0.00037301 0.00106493
-2.46854652 -18.30523273 25.91290291
-0.00015911 0.00011099 -0.00016784
-0.88250091 -20.52224986 24.78931756
0.00033712 0.00064063 -0.00156164
13.86669892 1.38436256 -10.49425954
0.00072778 0.00020515 0.00098727
12.20078399 0.30429658 -7.94986696
0.00032338 0.00107181 0.00091601
3.97195494 14.60416108 2.97366733
-0.00162886 -0.00049951 0.00008280
2.82585113 17.10984451 3.91918236
-0.00031175 -0.00111702 -0.00067531
-10.03547284 -9.16623644 4.85994393
-0.00099758 -0.00020944 -0.00052385
-8.39076927 -7.21131917 3.33135008
0.00038731 0.00019137 0.00102725
6.27624826 15.49590780 -1.44920161
0.00095884 -0.00027650 -0.00003738
8.08632309 17.70267775 -2.04330882
-0.00039345 0.00007733 0.00076453
18.29589873 2.36867903 11.12200058
0.00063751 0.00021818 0.00038758
16.06118987 2.82051212 9.18856594
-0.00012836 -0.00030160 -0.00025156
-11.92600345 -1.33975252 2.92800981
0.00006693 -0.00033902 0.00025469
-9.07140906 -0.18061089 2.25358495
-0.00054862 0.00004417 -0.00014752
-7.84430957 -18.16288053 4.28358041
-0.00119865 -0.00032486 0.00045373
-8.18359469 -15.90432475 5.79501649
-0.00012375 -0.00190029 -0.00086850
-5.75777927 -1.39662371 -0.33393682
0.00051087 0.00048872 -0.00099765
-4.49720364 1.03444433 0.93685616
-0.00039113 0.00015707 -0.00034454
-12.55246897 9.00456543 -1.66113834
-0.00006506 0.00004843 0.00010271
-14.20943347 8.03852931 0.44180090
0.00036664 0.00049342 0.00083045
3.00851282 -3.62951743 -5.14493485
0.00052459 -0.00160652 -0.00012940
3.39698380 -2.61313494 -2.51560937
-0.00057850 -0.00038475 0.00148042
1.51346028 -8.15892886 7.50309591
-0.00089802 -0.00044667 0.00060981
1.58624899 -7.96655335 10.45245986
0.00069201 -0.00006672 -0.00039295
-17.08655240 0.52017896 2.83200654
0.00040157 0.00026996 0.00080294
-15.68741045 3.31705812 2.62966224
0.00023266 0.00036717 0.00014245
6.90538505 -1.08910972 -10.09408459
-0.00017279 0.00023851 0.00092932
9.62200997 -1.39131590 -11.14320274
0.00057419 0.00027827 -0.00076694
12.61754899 -11.97121414 16.21029692
0.00056987 -0.00014581 0.00004349
14.97766859 -11.13105405 17.43973206
-0.00001741 0.00067142 0.00128786
-7.58401081 -13.93559077 13.85379338
-0.00056518 0.00036211 0.00204365
-6.38648032 -16.70676384 13.30892119
-0.00055541 -0.00001982 0.00038633
-4.77377367 -5.20912955 9.51258574
-0.00118949 -0.00008034 0.00003535
-2.29396249 -6.55609258 7.94687691
-0.00013390 0.00085514 -0.00001157
12.86129251 -21.98573832 5.93063642
-0.00071875 -0.00045099 -0.00071218
12.01867361 -20.28133043 8.22450656
-0.00135042 -0.00047048 0.00003004
-7.79757031 -12.82782431 8.27818987
-0.00075304 -0.00003432 0.00074263
-8.96470428 -14.94416388 10.00945362
0.00041548 0.00060043 0.00056525
-27.13822627 -4.94720658 -1.64247079
0.00071179 -0.00010170 -0.00030131
-29.95461500 -5.46042868 -1.86954913
-0.00104044 0.00027550 0.00078646
10.39078110 2.98765979 11.95417073
-0.00033051 0.00003133 0.00028305
8.93790998 5.47793699 10.80091296
0.00031119 -0.00056436 -0.00100427
-10.32232416 -9.30077844 -26.49005257
0.00000653 -0.00055333 -0.00021452
-10.12670350 -9.36366489 -23.45998335
-0.00027044 0.00011194 0.00077603
8.19440293 14.34968519 2.30845086
0.00062320 -0.00101581 0.00034692
8.43530220 11.55883660 1.19005741
0.00020232 -0.00064255 0.00004342
-14.37451691 4.25732326 20.54439808
0.00078007 -0.00076507 -0.00026618
-11.58679232 5.20320906 20.52214891
0.00039729 -0.00021596 0.00010217
5.09645632 2.36021820 -12.70593875
-0.00083275 0.00105988 -0.00019043
3.32297327 3.46569795 -14.70976322
0.00070219 0.00024172 -0.00017885
5.45606774 10.03704472 4.04333793
-0.00010904 -0.00010132 -0.00051242
3.71244164 9.74608281 6.29129174
-0.00080446 -0.00030058 0.00050361
-14.20657330 -7.05555534 -9.65634001
-0.00110866 -0.00058446 0.00043115
-15.93315637 -4.70262337 -9.49272137
-0.00000003 -0.00093251 -0.00133410
-5.19911761 -5.34286850 -17.72010421
-0.00053436 -0.00004315 -0.00061910
-7.16946263 -3.30086641 -19.48502530
0.00000838 0.00133279 -0.00108860
13.23723537 14.74036757 -10.71477294
0.00004981 -0.00091802 -0.00039603
11.80187615 13.65618135 -13.28501082
-0.00012092 0.00096028 -0.00038037
-4.33554080 13.12180022 -10.99950315
-0.00017282 0.00029058 -0.00066720
-4.97289802 14.32229239 -13.69424859
0.00017775 0.00024985 0.00065511
-4.50690430 -1.41270744 14.06519050
0.00003463 -0.00014356 0.00081002
-1.60849432 -0.63926144 14.78189120
0.00020537 -0.00026797 0.00017103
1.46136448 -7.37541166 14.31344733
-0.00168335 -0.00019705 0.00004180
4.43379044 -7.39153425 14.32927831
-0.00044414 0.00100658 0.00014771
9.61755559 -11.17041243 -17.41153841
0.00041253 -0.00017945 0.00000840
11.70218346 -12.92057581 -15.71626352
-0.00076369 0.00074671 0.00078650
11.34844522 0.83349811 19.83368835
0.00036861 -0.00090620 -0.00075387
14.26675426 -0.31997974 18.99772371
-0.00019867 -0.00043607 0.00048980
6.10481531 -3.79432310 -13.86367672
0.00026561 -0.00003516 0.00105722
3.62136400 -5.46256089 -13.62315367
-0.00110816 -0.00015167 0.00053835
-17.64020102 -0.48764824 -5.92589786
-0.00018177 -0.00063006 -0.00025427
-17.16142571 2.45722232 -7.04231819
0.00084851 0.00041931 -0.00055162
5.75542030 6.49839346 -4.02456625
-0.00066358 0.00040556 -0.00040867
8.10504835 7.04403182 -5.78781384
0.00134225 -0.00037093 0.00022117
-1.04464692 -6.72019440 -5.63178544
0.00046859 -0.00023883 -0.00023179
-1.09447096 -4.11679851 -6.62983897
-0.00061835 -0.00059633 0.00060038
17.19337358 6.44597248 -4.03297911
-0.00020231 0.00108287 0.00090682
17.94101818 4.24760951 -5.50468654
-0.00049043 0.00063833 0.00017664
-6.69223663 -1.85239588 -12.80414112
-0.00015376 0.00202316 -0.00020360
-6.32229706 -3.78276533 -10.51572075
-0.00062734 -0.00102489 -0.00035317
0.93118777 -14.37745792 3.43915767
0.00026340 -0.00013641 0.00005063
-1.28830941 -15.44099500 5.41249778
-0.00056491 -0.00007418 0.00012070