First atomset in PBE400 file s0025/md082.r
-3.67805997 2.54123962 -13.75218815
0.00034533 0.00040858 0.00027228
4.95468635 11.88016537 3.09006592
-0.00031053 -0.00017174 -0.00001959
-16.04521091 -2.91424653 21.70095176
-0.00013410 -0.00003395 0.00011643
5.90405095 18.39394559 3.90433443
0.00015363 0.00002584 -0.00032737
-11.10308090 -23.24452110 10.86717714
0.00022750 0.00029717 0.00002441
11.87636443 -11.28326793 13.47855484
0.00017550 -0.00019233 0.00017251
3.50407392 3.30491668 7.60336511
-0.00024821 0.00023126 0.00012230
14.74778966 -3.50217445 -8.59127782
-0.00008796 0.00028285 0.00002004
-13.86192241 4.28448748 13.50951673
0.00007930 0.00001789 0.00007875
-2.56233387 -5.62983931 2.82106568
-0.00014278 0.00007017 0.00008908
-9.06250973 3.76893162 -15.83130558
-0.00000044 0.00031111 0.00017255
-18.74599657 4.25768263 38.37434851
0.00049628 -0.00021786 -0.00007271
6.18631192 8.23788357 -25.83741513
0.00019929 0.00022119 -0.00007025
1.62560907 -2.91405842 1.88971715
-0.00003676 -0.00019725 -0.00006017
-16.11362402 -20.45400282 0.36271084
0.00020251 0.00006517 -0.00022543
20.64554928 1.32473671 1.77962504
0.00016651 0.00012002 -0.00036713
21.76691704 -18.97719938 -31.89450573
-0.00003246 0.00006503 -0.00060444
12.17933601 2.19541535 -2.84145849
-0.00013151 -0.00033065 -0.00007074
-0.28266202 -24.68309473 7.21070985
0.00007263 -0.00020809 0.00030502
9.50116871 -9.71612462 -18.80720004
0.00012520 -0.00023148 -0.00016535
-0.51599222 -5.62217212 -10.48765995
0.00012189 -0.00003405 -0.00026256
0.62599318 4.71447258 -1.84167234
0.00005214 0.00046372 0.00001019
3.02386868 -14.79071241 -7.09486374
0.00007625 -0.00055738 -0.00034345
-5.86635087 14.15893805 4.56162337
-0.00001506 0.00011660 -0.00019542
17.59621573 20.98367308 -0.52231034
-0.00036610 -0.00010825 -0.00001636
2.54613837 6.96694159 3.46241926
0.00008023 -0.00022319 -0.00039979
-12.01885663 15.17012851 -0.63542419
0.00017930 -0.00012207 0.00024382
7.30100648 -16.40431599 8.35576285
-0.00004825 -0.00000139 -0.00010309
1.64358528 1.24323137 11.95567768
-0.00028182 -0.00003914 -0.00010929
-12.29134968 -15.30212699 4.40173183
-0.00018681 -0.00019867 -0.00017423
-15.54028889 -3.62388412 -6.59041188
0.00017984 -0.00002555 -0.00014068
-11.98612934 -0.00381161 -7.36996311
0.00014194 -0.00017697 -0.00014717
17.13026896 -16.82168032 -13.03888615
-0.00004427 -0.00015565 0.00021052
-3.51765794 -13.23435458 8.01325851
-0.00017763 0.00021271 0.00036350
-8.83931535 -7.62223886 -11.44723531
-0.00002283 -0.00005057 -0.00000665
-18.49267803 -7.70369398 10.63589519
-0.00008719 -0.00002094 0.00014884
-5.29236486 -10.14625842 -2.79930508
0.00009417 0.00004907 0.00000570
13.13042146 -2.07929527 -21.52286925
0.00052870 -0.00007753 0.00017589
5.68269456 -7.99582219 -1.52017479
0.00050476 -0.00036253 0.00019019
25.53555956 35.95660043 13.09350077
0.00040422 -0.00018197 0.00004504
4.51196550 25.09147867 -4.02158241
-0.00009752 -0.00002644 0.00000971
-3.91167284 -1.37866567 -9.34812585
-0.00006502 0.00028752 -0.00021728
-6.57338603 5.88856613 2.11599024
0.00008050 -0.00006354 0.00009642
21.07232484 0.69145424 -4.87692605
0.00004460 0.00014179 0.00003981
11.35068424 19.70432232 5.97106813
-0.00000060 -0.00056107 -0.00013462
15.13250989 -5.78663940 -3.99382817
-0.00018055 0.00005346 -0.00035353
1.52936396 15.72463305 18.30338638
0.00003673 -0.00017737 0.00002701
-17.92053077 -2.61594296 11.78882781
0.00020892 0.00012574 -0.00004743
1.28319128 -26.04931645 -3.40914651
-0.00051569 -0.00001084 -0.00022041
17.06357196 4.83236801 -4.29406966
0.00001351 -0.00010429 0.00023610
-0.85756617 14.43824659 -0.66114892
0.00030679 -0.00009808 -0.00046067
-5.24853684 -1.52761893 -17.00329050
-0.00026827 -0.00020552 0.00015011
-15.97577528 14.53921005 -6.17765408
-0.00005391 0.00003093 0.00016716
-27.46982464 -9.59626325 -10.96405754
-0.00029908 0.00009218 0.00009362
-2.70339514 9.37658757 -7.07814618
0.00007256 0.00025555 0.00007876
-16.42037213 23.23932211 -16.93003348
0.00014924 0.00009796 0.00035430
-8.93537789 11.46370452 -0.16703896
-0.00031293 -0.00004966 0.00014469
11.44600467 7.69750751 -2.61764618
-0.00029169 -0.00004263 0.00035767
-1.88457308 9.40302675 0.80915627
-0.00014455 0.00026273 -0.00012155
14.15016523 -16.37612390 -8.48884591
0.00016952 -0.00010457 0.00010084
2.21889286 -8.95197244 6.36397345
-0.00024446 0.00039135 0.00014158
15.55307587 -5.85561210 7.08360607
-0.00001610 0.00009833 0.00027710
24.65912903 8.66786654 9.31607826
0.00023095 0.00028348 0.00007573
8.53150023 -10.69529316 9.33547620
0.00015840 -0.00021211 -0.00001537
-4.65457566 1.20622206 -14.73344404
-0.00075881 0.00040063 -0.00129699
-2.14759829 2.49406586 -14.71490443
-0.00141097 0.00024291 0.00074781
4.38425412 13.21879226 1.95464962
0.00087980 0.00046375 0.00089524
4.12335782 12.19967475 4.80458036
-0.00070775 0.00045134 0.00088496
-14.40716321 -3.74600498 22.06853901
0.00007732 0.00039741 -0.00037652
-16.13242658 -2.58081319 19.86033924
-0.00075528 0.00025437 0.00002220
5.16697651 16.80598357 4.52981912
0.00016050 -0.00072807 -0.00002557
6.60163271 17.65472527 2.36906604
-0.00024321 0.00078735 0.00176057
-10.71245348 -24.74459589 9.90120059
-0.00147830 0.00077431 0.00001329
-10.58108310 -21.80988565 9.78298241
0.00028162 0.00049674 -0.00070968
13.21013623 -10.16921233 12.83604631
-0.00029822 -0.00072780 0.00118122
12.54672272 -12.82030481 14.17924129
0.00036460 -0.00153591 0.00047548
4.16874612 1.60642859 7.46068216
0.00003543 0.00005445 -0.00113812
4.97325256 4.34131563 7.98980665
0.00003280 -0.00071909 0.00022306
16.56267291 -2.66020737 -8.63738898
0.00060253 0.00131110 0.00072999
13.77118094 -1.91818057 -8.67187271
-0.00062371 0.00004319 -0.00084823
-15.72372753 4.61417936 14.03679824
-0.00069915 0.00044176 0.00067922
-14.16897645 4.08909747 11.72177816
0.00013044 -0.00023328 0.00038142
-0.86134765 -4.77577380 2.55639695
-0.00005287 0.00049587 -0.00035806
-3.74446244 -4.57172250 1.82108008
0.00021525 -0.00003150 -0.00028480
-9.99458778 3.81696251 -17.34336341
0.00027383 -0.00038593 0.00052347
-8.41313760 5.49548151 -15.26890001
-0.00094973 0.00016693 -0.00029593
-19.98056030 3.17307097 37.35508981
-0.00077723 0.00125656 -0.00012789
-18.78927439 3.45072821 40.11530741
-0.00080384 0.00025082 -0.00018105
5.43527779 8.90061623 -27.45003597
0.00068455 0.00002186 -0.00041566
5.02397072 8.73558030 -24.52768815
0.00003706 -0.00096407 0.00039449
3.33416171 -3.47403453 2.23957762
-0.00035418 0.00068052 0.00038099
1.47822332 -3.21133764 0.07654258
-0.00024098 -0.00043861 0.00047031
-16.33701989 -18.52518715 0.49814298
0.00020243 0.00080170 -0.00065873
-16.96836622 -20.84933876 1.92058240
-0.00104199 -0.00099017 -0.00067541
19.73324057 0.10721057 0.52505741
0.00004552 -0.00046489 0.00007377
21.89994967 2.02714153 0.51396909
0.00028499 0.00057068 0.00003115
21.09741355 -17.11743160 -31.95269271
-0.00011460 -0.00100225 0.00067752
22.62394883 -19.23488344 -33.53764480
0.00034623 0.00089386 -0.00011242
13.82878613 2.76232309 -2.16885055
-0.00010612 -0.00086026 -0.00054530
11.40240421 3.89664353 -2.55896673
0.00039407 -0.00039048 0.00045113
-2.08057955 -24.64672238 6.73850796
0.00027100 0.00120770 0.00025569
0.35410593 -24.58445715 5.48429244
0.00015769 0.00042724 -0.00076838
7.85442954 -10.48086475 -19.47884470
-0.00046607 0.00230123 -0.00016537
10.33166210 -8.93187389 -20.22488276
-0.00032746 0.00021108 -0.00014173
0.43177248 -5.16199299 -12.08057982
-0.00045019 -0.00048276 -0.00040623
-1.90944906 -4.29558367 -10.44263005
0.00076898 0.00050425 -0.00044071
1.64348869 4.69319317 -0.26597272
-0.00077215 -0.00197896 0.00097579
-0.20763368 6.35748844 -1.61876471
-0.00083201 -0.00088453 -0.00020991
3.64903075 -16.55254237 -7.68790850
0.00033494 0.00041978 -0.00052092
1.33123045 -15.25532517 -6.38990589
0.00002793 0.00042679 -0.00000987
-4.74262857 15.24228665 3.53871626
0.00038586 0.00067038 0.00005815
-6.85829786 13.49181990 3.10959762
0.00028703 0.00097120 0.00018586
16.89877711 20.12101856 -2.02895802
0.00059117 -0.00033216 -0.00011808
15.98024568 21.21885988 0.36158897
-0.00021400 0.00020857 0.00046030
2.78916492 5.76809110 4.90552417
-0.00000158 0.00131873 -0.00154451
3.25898492 8.60135440 3.87894846
-0.00042046 0.00034113 0.00087526
-10.79113602 13.80706121 -1.16996830
0.00004926 0.00044276 0.00062079
-13.82423021 14.87300438 -1.14662920
0.00101091 -0.00107408 0.00082817
7.00127829 -14.61451986 8.72652262
0.00072841 0.00057024 -0.00012252
8.90995239 -16.39050640 7.31332452
-0.00047929 0.00025080 -0.00013512
2.36496374 -0.45099139 12.16359656
0.00059744 -0.00031288 0.00019362
1.81894335 1.79635514 10.24139725
0.00015749 -0.00059662 -0.00015585
-12.89311950 -13.61895729 4.14716102
-0.00039300 -0.00017080 0.00113014
-11.21840567 -15.71375209 2.82968600
0.00047968 0.00036300 0.00046064
-14.04306726 -2.32248875 -6.94610442
-0.00092975 -0.00011727 0.00038500
-16.74423923 -3.56908810 -8.02833040
-0.00119472 0.00061959 0.00032134
-12.38598075 1.57093395 -8.57854473
0.00002010 0.00062871 -0.00024076
-11.79591741 1.02084340 -5.84566967
0.00085336 0.00114594 -0.00072937
18.02187935 -18.51560706 -13.18612906
-0.00054953 0.00021704 0.00100610
16.40229735 -16.69945025 -11.35637091
0.00019188 -0.00021226 0.00097607
-4.26535445 -12.44159494 6.46748404
-0.00114748 0.00019041 -0.00069049
-4.57682479 -14.56961142 8.72343052
0.00036213 -0.00005149 -0.00077558
-8.84127749 -5.94789183 -10.54605871
-0.00064661 0.00071831 -0.00114766
-6.95613721 -8.24227565 -11.12512239
-0.00017050 -0.00034260 0.00062323
-19.42907757 -8.75617417 11.83079229
0.00039391 0.00094955 0.00009948
-16.98922941 -8.60089795 10.00414163
0.00024908 -0.00015372 0.00050000
-3.54242059 -9.48851096 -2.41104544
-0.00033290 0.00037728 0.00032884
-6.34084473 -8.85580520 -3.58804135
-0.00004441 -0.00012377 -0.00051741
13.01559556 -0.21745938 -21.81843434
0.00019701 -0.00087937 0.00022939
12.52296353 -2.53511247 -19.70012088
-0.00076928 0.00057594 -0.00050777
6.34292353 -8.62916202 -3.28634945
0.00059090 0.00041904 0.00040205
5.50105096 -6.13667222 -1.67702293
-0.00079069 -0.00044895 0.00019112
25.03306891 34.47605176 12.03848976
-0.00097649 -0.00051875 -0.00036209
26.47959264 34.98529502 14.41098095
0.00131503 0.00058826 -0.00029660
5.75734339 25.33642949 -2.79327071
0.00035625 -0.00092473 0.00002499
3.03433033 26.00282042 -3.38063896
0.00059347 -0.00059174 -0.00137022
-3.57888774 -0.78333707 -7.62188298
0.00101964 0.00064290 0.00011858
-3.78802538 -0.10100690 -10.72361791
-0.00075911 0.00060307 -0.00043372
-5.71029051 4.40898779 2.52699860
0.00033807 0.00024509 -0.00075939
-5.71393956 7.43479411 2.34882097
-0.00042168 0.00000198 0.00035998
21.70321584 2.05910120 -5.90674886
0.00006566 -0.00030720 0.00071231
22.46530830 -0.40281730 -4.43662150
0.00063003 -0.00008463 -0.00016184
10.03137655 18.53662738 6.03035847
-0.00042328 -0.00001099 -0.00036198
12.80756792 18.63877392 6.25569544
-0.00015722 -0.00067104 0.00024656
13.57922801 -6.17323651 -3.09964308
0.00028692 -0.00143353 -0.00070216
15.10741498 -4.88404011 -5.71020160
-0.00058672 0.00046282 -0.00073898
0.25310526 15.16985557 17.11340838
-0.00036288 0.00023116 -0.00130666
3.01187478 14.95648966 17.44681116
-0.00022503 -0.00067451 -0.00081544
-18.35828762 -4.22715433 11.18428812
-0.00078345 -0.00002366 -0.00053717
-17.08159197 -1.82180995 10.37529962
0.00075796 0.00050550 -0.00049031
1.53271338 -27.58804425 -4.29321694
-0.00072282 -0.00018443 -0.00026370
2.71008699 -24.79661971 -3.77111007
-0.00015871 0.00007207 -0.00033981
17.84115596 3.07933041 -4.14751988
-0.00059781 -0.00063767 -0.00145807
17.17584391 5.48320263 -2.54470890
0.00021743 -0.00058271 0.00030838
0.31326802 15.19664229 -1.89533075
0.00067885 0.00000338 0.00030828
-1.43283264 15.73552240 0.55187166
0.00008490 -0.00029412 -0.00065538
-6.18968475 -3.20344991 -16.94625747
0.00052558 -0.00109702 0.00034528
-6.07736447 -0.41021630 -18.09592735
0.00000243 -0.00081207 0.00039150
-14.80570930 13.43008715 -7.25370822
0.00008995 -0.00042034 0.00106241
-15.28439319 16.28157226 -6.47481356
0.00027357 0.00008000 0.00013682
-27.21914349 -10.82696912 -12.38360536
-0.00017045 -0.00041753 0.00019712
-26.11047343 -8.28923301 -11.11211676
0.00071797 0.00122642 0.00067952
-4.44474513 9.68573220 -6.28902957
-0.00074637 0.00053413 0.00065374
-2.30486235 10.65323446 -8.43847458
0.00071897 -0.00097077 0.00106363
-14.65125496 23.49835645 -16.63681971
-0.00090315 -0.00020620 0.00045122
-16.54589954 21.87708131 -18.24300614
0.00008238 -0.00028858 0.00054717
-9.74321336 9.84386751 -0.82331542
-0.00065156 0.00002054 -0.00065732
-7.22625082 11.63105997 -1.03712549
-0.00028450 -0.00115488 0.00107618
11.80484872 7.85364128 -4.43376887
-0.00054001 0.00038144 0.00013377
9.65007244 7.51710347 -2.62779122
0.00091858 0.00003918 -0.00038281
-1.07033898 11.05466352 0.50515827
-0.00120143 -0.00042078 -0.00059636
-0.75118891 8.76318929 2.13108207
-0.00025362 -0.00065652 0.00030656
12.95760965 -17.65444691 -8.93291149
0.00038135 0.00077777 -0.00045011
15.26318505 -17.27487707 -7.30489819
0.00018038 0.00052528 -0.00006286
1.26458548 -7.46995113 6.30387470
0.00020774 0.00006303 0.00081723
3.35130931 -8.69171942 7.94017537
-0.00086726 0.00042589 0.00075412
15.73542675 -6.67226724 8.79230300
0.00015437 -0.00046940 0.00149635
16.40801850 -7.08414482 5.90252414
-0.00015533 0.00050376 -0.00003405
22.94325645 9.17952624 8.63527572
0.00070968 0.00009449 -0.00050607
24.48163271 7.52315221 10.75008895
0.00025658 -0.00050230 -0.00018933
9.73571889 -10.27132838 8.01851034
0.00038334 -0.00020487 -0.00022586
9.62193557 -11.16758094 10.88646892
-0.00120531 0.00037241 -0.00007725