First atomset in PBE400 file s0001/md043.r
12.71534099 12.64326333 -12.04270369
0.00058188 0.00027388 -0.00006916
31.77640277 9.72893954 10.13727309
0.00013236 0.00020809 -0.00005807
-4.35421439 -7.42679444 -4.02588660
0.00025872 -0.00005910 -0.00011213
-3.87168821 10.86804069 -4.24424614
0.00003259 0.00019518 -0.00010739
-1.47655504 -4.40191026 2.29167450
0.00005206 -0.00028127 -0.00027812
-1.27259662 -11.82171951 -8.53089462
0.00015177 0.00007185 0.00022294
5.58940997 -3.23172559 -19.16674172
-0.00015918 0.00008825 -0.00014161
-9.91447698 -1.95763305 -9.34330622
-0.00001193 -0.00005513 0.00031106
-16.30446280 -10.48706067 -7.55345395
0.00029508 -0.00015108 -0.00000458
26.55158514 -14.25832857 -11.55551139
0.00008938 -0.00026869 0.00011916
-14.30398080 16.03621822 21.85518895
0.00016173 -0.00000190 -0.00014802
-13.01864653 -3.83930651 -16.64229270
-0.00019595 0.00017687 -0.00007866
14.23084677 7.13578170 1.49699849
0.00018290 -0.00006091 -0.00043678
2.57656714 4.55120990 -13.46886572
0.00023763 -0.00004377 -0.00007334
0.42287773 22.94158641 -0.39785445
-0.00031142 0.00001104 -0.00009773
-3.58835085 0.65403404 -4.05080802
-0.00020481 -0.00009127 -0.00010205
15.14366638 10.62852422 16.73539144
0.00020693 -0.00004658 0.00005397
-11.32098239 -0.61176764 0.06507075
0.00013073 0.00019217 0.00037346
2.82929643 4.49734399 -3.92733809
-0.00020572 0.00001695 -0.00049671
0.82172176 9.40066896 20.71308459
-0.00050039 -0.00000297 0.00014061
5.43917526 7.97658192 3.38016313
-0.00009656 0.00000261 -0.00020107
-10.39466514 7.14337249 6.45574291
-0.00032310 -0.00031976 0.00035263
-5.80803846 -6.24589075 8.07872060
-0.00017531 -0.00020528 0.00009407
-2.54215906 -20.31436802 26.27704954
-0.00026027 0.00007138 0.00015082
9.53622539 -0.27162523 -7.35231222
0.00008197 -0.00002775 0.00007713
1.33128323 14.76432008 1.73272050
0.00007187 0.00026186 -0.00023194
-7.54563076 -11.21001510 1.62889135
0.00010635 0.00029274 0.00002559
4.53708236 13.71724508 -2.46374658
-0.00010604 -0.00010433 -0.00007309
17.44427886 1.72847135 13.60186437
-0.00027845 0.00034100 0.00031888
-13.56591598 0.77405002 4.37673894
0.00023048 -0.00006700 -0.00003207
-6.52298524 -17.74045280 9.52810951
-0.00018824 -0.00017913 -0.00013455
-7.68195704 1.82021335 5.66327014
-0.00015247 0.00011078 0.00002051
-13.32487739 9.29901679 -1.56009317
-0.00017908 0.00004470 -0.00006421
0.12132978 -5.44468850 -3.10064463
0.00020776 0.00040446 0.00000277
2.42435484 -9.73689369 8.81382258
-0.00014826 -0.00007832 0.00020404
-17.68369628 0.15933244 0.40258402
0.00051906 -0.00002371 -0.00011584
3.36915795 -2.83393690 -6.78156833
-0.00004635 -0.00022708 0.00024733
15.48383795 -18.26645514 17.60440417
0.00031447 -0.00007282 0.00001892
-5.12431684 -12.83533266 11.71092152
-0.00015022 0.00012590 -0.00007032
-2.20887319 -10.48215364 7.53944974
-0.00026280 -0.00006261 0.00035808
10.31780492 -19.52199534 10.39609014
0.00001897 0.00012238 0.00012559
0.52827200 -16.35917235 2.19664082
0.00015489 0.00008399 0.00023126
-28.82846271 -2.71356881 -6.91891495
-0.00044567 -0.00034440 0.00025601
10.72546145 4.65828012 15.53445876
-0.00007805 -0.00035614 0.00031955
-10.08587941 -10.17599949 -26.03846090
0.00020072 -0.00021034 0.00023753
9.80115335 15.71610870 3.51029071
-0.00007325 0.00014477 0.00026796
-15.96453145 8.15530579 17.16696228
-0.00021507 0.00001803 -0.00002190
6.61790538 4.26140122 -16.67942287
0.00017183 0.00010888 0.00033395
5.33901270 13.23878387 4.24990120
0.00041874 -0.00006667 0.00016089
-15.64928629 -0.56961908 -11.90369591
0.00003068 0.00007030 -0.00018816
-6.69197522 -2.67330524 -20.72979670
0.00036222 0.00002063 0.00028426
10.60299919 17.79616449 -11.36355929
-0.00044700 -0.00004132 -0.00010959
-2.61721738 11.49218549 -20.92606099
-0.00028773 -0.00005278 0.00005592
-1.20226605 3.17689720 14.85487190
-0.00025771 0.00010779 -0.00010578
4.16954359 -5.25651054 11.02536659
0.00036133 0.00007610 -0.00032123
12.78629698 -11.05717179 -17.67496733
-0.00013051 0.00016189 0.00000248
7.09728788 -3.11866234 20.15427804
0.00006576 -0.00013473 -0.00001350
0.84869054 -2.90891836 -15.99438535
0.00010118 -0.00001445 -0.00022427
-19.65894501 2.72589232 -8.85369431
0.00006025 0.00037482 -0.00008177
6.43366779 5.34586539 -0.55361548
0.00019450 -0.00015165 0.00016221
0.55759422 -6.83631301 -9.00776512
0.00008550 -0.00016164 0.00002242
15.38820611 3.07148259 -1.48118490
-0.00023988 -0.00019337 -0.00007587
-3.80631384 -4.29325429 -11.34375214
-0.00021428 -0.00011232 -0.00042874
-1.45100266 -21.83872081 8.28711518
0.00002442 0.00012489 -0.00005136
12.95922586 12.50703982 -13.89112148
0.00046815 0.00013656 0.00119577
11.66367843 11.03692884 -11.78141981
-0.00039349 -0.00036231 0.00027321
31.20849076 10.83088674 8.73330886
0.00007311 0.00067697 -0.00058056
30.39433692 9.06447790 11.07621257
-0.00116134 0.00008139 0.00008720
-5.82650340 -7.08181007 -2.84244879
-0.00058174 0.00044508 -0.00059135
-2.68907506 -6.57354703 -3.62015258
-0.00074115 0.00073022 0.00059852
-3.92471468 12.78751758 -4.13834749
-0.00036068 0.00042400 0.00077631
-5.05794613 10.61159862 -5.54305149
-0.00007237 -0.00020491 -0.00027947
-1.06299863 -4.09713813 4.02359750
0.00029206 0.00052340 -0.00019434
-3.39962922 -3.73963728 2.19694913
-0.00032396 0.00029682 0.00008854
-2.57989762 -11.84246997 -9.68099317
-0.00066681 0.00051248 0.00006300
-2.09785154 -12.39677550 -6.99609799
0.00003743 -0.00096003 -0.00074644
6.91073922 -3.34752483 -17.84479449
0.00070592 0.00011143 0.00082767
3.79471814 -3.38695447 -18.44596763
-0.00070588 -0.00087130 0.00048198
-11.28448370 -1.56618006 -8.08256769
-0.00016291 -0.00008811 -0.00059924
-8.37504988 -2.60565715 -8.41234253
-0.00031516 -0.00032612 -0.00058991
-17.48757288 -9.52096802 -6.37690489
-0.00050302 0.00033994 -0.00197396
-15.29808872 -9.33730239 -8.51155407
-0.00014225 -0.00021691 0.00023891
25.98548113 -13.92188593 -9.75052840
0.00050448 -0.00037817 -0.00049671
25.95487314 -12.67645756 -12.58605324
0.00093686 -0.00052791 0.00020589
-15.98852659 15.10291372 21.78502913
0.00036683 0.00090988 -0.00013304
-15.06295175 17.69832598 21.02090009
-0.00006068 -0.00078199 0.00001730
-12.74919460 -4.04500675 -14.91501846
-0.00026066 -0.00089460 -0.00053677
-12.88278726 -2.00548754 -17.14159024
0.00093562 -0.00053415 -0.00037717
13.71063117 6.99481552 3.28025123
0.00050100 -0.00038017 -0.00020447
14.87949345 8.87331227 1.21419273
0.00009643 0.00022941 0.00012291
3.88531226 4.49242956 -14.76176487
-0.00066403 -0.00124205 0.00026322
2.34809536 6.36603563 -12.94172368
0.00021980 0.00028200 0.00003263
2.30648555 23.49892698 -0.42147386
0.00044449 0.00155398 -0.00054624
0.10603791 21.25335854 0.58836221
0.00001693 0.00020902 -0.00012103
-5.01613204 0.94205234 -2.82557780
0.00028704 0.00002190 -0.00041939
-2.15384244 0.20189393 -2.99060852
-0.00024673 0.00050996 0.00067413
14.44363187 12.00321055 17.78302743
0.00077236 0.00025081 0.00017249
14.03441708 10.43768481 15.19387756
0.00093944 0.00035824 0.00065612
-10.25365656 -1.93752950 0.65027933
-0.00023207 -0.00033658 -0.00065236
-12.73567560 -0.50722040 1.31244488
-0.00079676 0.00048144 -0.00085233
3.29998670 4.37027474 -5.63598658
0.00066717 0.00046737 0.00037081
1.53100677 3.10487887 -3.63533530
-0.00035818 0.00111279 -0.00095443
-0.69210433 10.02921423 19.87154024
-0.00060519 -0.00057064 0.00093293
1.74047119 8.38961576 19.48487138
-0.00090199 -0.00055947 0.00015288
5.81331999 7.71528200 1.57457307
-0.00078446 -0.00080643 -0.00018499
5.87999790 9.74884018 3.88446198
-0.00114586 0.00005259 -0.00026237
-9.14594986 6.64696748 7.93510585
0.00082030 -0.00058767 -0.00060832
-11.95873434 6.41190736 7.07991361
0.00049377 0.00046761 -0.00008954
-5.05966593 -5.42498217 9.63183930
-0.00039915 -0.00043303 0.00036018
-7.21996171 -7.10270217 8.55935336
0.00051431 -0.00071541 -0.00035932
-1.49819829 -21.52443884 25.23685055
0.00098868 -0.00046224 0.00037237
-1.29343469 -18.73582491 26.16668001
-0.00014281 -0.00115712 0.00051163
9.72400280 1.55567181 -7.15933893
-0.00072028 -0.00128080 -0.00026478
8.76467135 -1.00558325 -5.71483301
0.00018776 0.00152840 0.00044233
0.30264014 13.08408567 1.75961670
-0.00011041 0.00008958 0.00063256
0.09868180 16.23881088 2.15758036
-0.00072957 -0.00029957 0.00014628
-8.17344166 -11.03453405 3.50854982
0.00066347 -0.00011320 0.00080426
-5.84633484 -11.43609225 1.98698976
0.00079887 0.00010951 -0.00003991
3.92775530 12.06002648 -2.70969229
-0.00008727 0.00016435 0.00019521
3.12343545 14.48385774 -1.47442803
0.00063579 -0.00036140 0.00088519
16.52411331 2.57243358 15.12580580
0.00036967 -0.00055761 -0.00050769
16.37423030 0.32164003 13.14612277
0.00020916 0.00089654 -0.00052619
-15.06777546 1.66087543 5.06358828
-0.00112307 0.00017325 -0.00022789
-12.20626229 2.06119529 4.66128775
0.00019491 0.00041679 0.00071441
-7.16449620 -18.53581966 11.07389194
0.00035832 0.00090909 -0.00068970
-5.66672760 -16.21228503 10.00126670
0.00031872 0.00042246 -0.00050038
-7.34295615 2.48381707 7.25811280
0.00066396 0.00033108 0.00057977
-5.98132537 1.92105206 4.85614318
-0.00133696 0.00146375 -0.00038610
-12.16684055 10.56214940 -2.38435967
0.00081992 0.00094571 0.00017061
-12.34103905 8.29701127 -0.40712340
0.00186999 0.00005513 -0.00035616
0.93119062 -5.68788972 -4.78987087
-0.00084661 -0.00088974 0.00038409
0.61106087 -3.73324911 -2.44570640
-0.00026772 0.00012277 0.00142508
3.47500698 -10.00603534 7.14930800
-0.00032657 0.00076602 -0.00064375
3.10235550 -8.12032066 9.48311379
-0.00013995 0.00054366 -0.00078634
-16.75942260 1.89268920 0.48698083
0.00039255 0.00021911 0.00024729
-17.70016858 -0.71010424 2.06582463
0.00021052 -0.00004543 -0.00058597
3.79634685 -1.19559580 -7.50799761
-0.00019510 0.00024004 0.00017204
2.13815407 -3.74562395 -7.65687395
0.00013356 0.00025323 -0.00006437
15.18533241 -16.55054730 17.81168846
0.00029543 -0.00091559 0.00001485
15.33505943 -18.88910690 19.31329103
0.00026848 0.00001237 0.00008566
-6.86952653 -12.29080175 11.50729461
0.00018866 -0.00020898 0.00011190
-4.31869884 -12.03936930 10.13134407
-0.00014565 -0.00048649 0.00132516
-3.30440072 -9.01949300 7.45292716
0.00055689 0.00016689 -0.00024649
-0.44803887 -9.96817207 8.27092816
-0.00031393 0.00041365 -0.00095004
9.64066598 -21.38050223 10.44045505
0.00083276 -0.00018873 -0.00026958
10.41632058 -19.28418741 12.29711713
0.00036280 -0.00005491 -0.00074875
0.83940607 -15.89688848 0.40912279
0.00117739 -0.00014015 0.00078165
2.26216193 -16.01584960 3.05066184
-0.00018038 -0.00003856 0.00002014
-28.74101854 -4.14540260 -5.84049479
-0.00049848 0.00077617 0.00002942
-28.39177812 -1.24769005 -5.80063241
-0.00036067 0.00010577 0.00042410
9.88830964 6.14902578 16.20466920
0.00000497 -0.00030246 0.00058048
12.50048568 4.67085232 15.89907306
0.00124870 0.00027431 -0.00012873
-11.53961055 -8.95830156 -26.13213347
-0.00048507 0.00014371 0.00092872
-9.13384104 -10.17930543 -24.36991409
-0.00061097 0.00007916 0.00063873
10.01848995 17.39987573 4.17610228
0.00021951 -0.00017284 0.00007283
9.58922287 15.92539648 1.74644817
-0.00063557 -0.00025311 -0.00032657
-15.09179558 8.53758116 18.89141902
0.00036104 -0.00064861 -0.00090665
-16.35876027 9.81090865 16.30619098
-0.00034781 0.00053308 -0.00085583
7.91589323 4.79449671 -15.33181743
0.00114025 0.00057261 -0.00081332
6.33962444 5.69947128 -17.88103622
-0.00018604 -0.00036456 0.00067712
6.64001009 14.39088625 3.85618722
-0.00019856 -0.00058851 0.00116206
3.72468407 13.82388134 3.49476652
-0.00100405 0.00030161 0.00019224
-14.99739130 -1.01014209 -10.29675966
-0.00035476 0.00072380 0.00092682
-17.40925527 -0.12825764 -11.46316132
-0.00097831 -0.00128424 -0.00139620
-7.26349465 -3.90995849 -19.43490708
0.00019561 -0.00046739 0.00046994
-7.36805617 -1.23143167 -19.62982183
0.00034642 -0.00108574 -0.00043889
11.74680604 18.78726648 -10.33617824
-0.00053928 0.00012220 0.00019300
11.32019050 16.17353654 -11.83902130
-0.00037991 0.00020413 -0.00028682
-2.16965333 9.68774838 -21.03029453
0.00088415 0.00127295 -0.00070975
-2.40234622 11.92075488 -19.01920388
0.00039552 -0.00006719 -0.00048240
-2.54751392 1.92196199 14.42650767
0.00021560 0.00017353 -0.00038488
-2.20066984 4.44586531 15.75947862
-0.00024375 0.00087919 -0.00018764
3.62675847 -6.37439606 12.45330408
0.00014404 0.00057511 0.00087001
5.88666758 -4.58501056 11.47077341
-0.00044759 -0.00015654 -0.00015842
11.39261936 -9.89437601 -18.52381395
-0.00111399 -0.00028725 0.00001969
12.32654637 -12.90905447 -17.48887475
0.00020504 -0.00028876 0.00040055
5.63553912 -3.06106709 18.87397336
-0.00122149 -0.00033474 0.00007598
6.31009749 -2.09780551 21.54351651
-0.00059524 -0.00025014 0.00045498
0.09540097 -0.96849961 -15.50837428
-0.00037960 -0.00007362 -0.00068790
1.83934653 -3.59227483 -14.53994833
-0.00019993 -0.00004701 -0.00064003
-19.16826092 3.41098189 -10.59272274
-0.00003161 0.00078321 0.00048069
-21.55553996 3.11861984 -9.10513336
0.00047003 -0.00043239 0.00073122
5.06543494 5.22913324 -2.02242321
-0.00013994 -0.00082263 -0.00023660
7.90137538 6.07106201 -1.32752542
0.00060556 -0.00072235 0.00041907
-0.07309347 -8.63891069 -9.01462990
0.00103254 -0.00030544 -0.00112508
-0.87686527 -5.96788923 -9.80766822
-0.00013242 0.00120494 -0.00074262
15.33589509 4.45352187 -0.21754540
-0.00050534 -0.00124054 -0.00028351
14.19907066 1.65618491 -1.10332067
0.00060131 -0.00033358 -0.00077722
-2.79797782 -2.74769384 -11.79242465
0.00127824 0.00019059 0.00015966
-4.71385957 -4.07067820 -9.69447133
-0.00096128 -0.00058206 -0.00088937
-0.13555433 -20.75097645 8.87062262
0.00058939 0.00025347 -0.00050326
-1.66114684 -21.18318312 6.51249190
-0.00033631 -0.00077748 -0.00178737