First atomset in PBE400 file s0021/md041.r
-9.88248656 -5.51818613 6.71463415
-0.00025827 0.00027191 0.00014714
3.86372109 -0.84867355 -1.49006406
0.00009202 -0.00004275 0.00031987
-10.59219821 3.97129763 6.03922817
-0.00026729 0.00044255 0.00006849
20.82343380 -12.10276156 -8.70760139
0.00014851 0.00052095 0.00021431
-1.85525645 -15.63135692 6.28855130
-0.00022336 -0.00002147 -0.00015010
9.41827175 24.63891946 25.67999762
-0.00019722 -0.00037365 -0.00019846
-12.51047389 -9.64103168 -24.08864763
-0.00013449 -0.00003998 0.00005806
5.27376655 21.02208261 13.59175034
-0.00019798 0.00007664 -0.00003226
-0.44238256 5.88783866 -12.54381289
-0.00027269 0.00039609 -0.00014877
-3.81116427 -3.44420935 9.87291800
0.00029953 -0.00013180 0.00009373
-4.37665007 -23.99431064 -3.15077378
0.00002513 0.00025014 -0.00004966
-3.14046234 8.97471455 -1.02386066
-0.00002508 -0.00008721 -0.00001057
-14.77368451 -12.52821894 5.89814697
0.00054637 -0.00009999 -0.00027450
2.09177526 -10.34998215 -9.76469871
-0.00021747 0.00008068 -0.00006546
14.82296072 10.92358728 21.21741030
0.00029010 -0.00015537 0.00011237
5.02731569 -14.61691014 13.48307428
-0.00026296 -0.00055769 0.00005834
-3.93961251 4.96475193 2.32344231
-0.00011041 -0.00012675 0.00011517
11.98002222 -5.11967600 16.03195302
0.00001206 -0.00029561 0.00014027
1.90727249 -3.64191161 9.55617099
-0.00026233 -0.00015960 0.00020422
9.83698061 -5.42081590 -12.47585880
-0.00009569 -0.00013452 -0.00030432
2.88070586 -9.28347519 -23.67171620
-0.00008163 -0.00026044 -0.00022139
-25.16920506 -6.16675769 3.03697526
-0.00001425 0.00021796 -0.00014493
-10.01488700 -0.00610382 16.39318648
-0.00016065 0.00017554 -0.00016180
-9.37674355 -0.85160454 -12.25503971
-0.00018165 -0.00018813 -0.00004890
-5.63938693 -14.08754903 -12.52917108
0.00009466 -0.00063988 -0.00008178
0.45354332 1.67934009 1.81599360
-0.00037947 0.00014620 -0.00002359
6.61479497 8.68648695 -1.45582712
-0.00019926 0.00044428 -0.00048824
13.27415696 21.56766848 26.86788406
0.00040412 0.00026367 -0.00040893
-6.36062841 11.34114210 5.41667510
0.00009866 0.00014745 0.00039386
8.97027116 11.84515230 15.39103511
0.00005274 0.00007576 -0.00023102
-10.19160284 7.62826011 -6.69339897
0.00031052 -0.00004637 -0.00047715
6.02848101 0.00719477 -17.52865346
-0.00001667 0.00009310 0.00000838
9.92010437 15.48996308 4.41533820
0.00003921 -0.00045916 0.00015015
-10.44425658 8.78878855 7.74341491
0.00024191 0.00025162 -0.00027519
9.34768261 5.92490062 -11.21862370
0.00027242 0.00027039 0.00015686
3.21886756 3.78509722 -18.03550016
0.00015204 0.00025076 0.00017494
-2.70855681 -1.84073814 5.12663067
0.00010225 0.00013914 0.00017213
17.64216781 16.07233240 -7.52945935
-0.00044899 -0.00009926 0.00002862
9.87431545 0.89014377 -14.09266378
-0.00009180 -0.00029860 0.00036080
9.50002354 -0.38062501 -2.40461271
-0.00016049 0.00007804 0.00021953
5.99405851 -4.51323019 2.68085682
0.00032271 0.00013546 0.00015187
7.31399147 -10.25580284 -3.58802634
0.00027742 -0.00033751 0.00036907
-11.26566645 18.89693488 -0.85958702
-0.00029491 0.00030134 -0.00017973
-12.79985167 5.92419100 0.65287198
0.00016941 0.00030845 0.00017952
-5.54375850 -7.66358688 7.21650067
-0.00020574 0.00026033 0.00011193
16.74772253 -5.53527051 -2.93280015
-0.00004714 0.00000781 0.00016980
5.91405088 16.23784489 15.82740639
-0.00019745 -0.00016631 0.00034375
-6.74788237 1.47209985 3.99843220
-0.00026601 0.00019512 0.00030539
-18.82474495 6.03630199 -5.99251560
0.00002304 -0.00022982 0.00022934
5.27454494 8.06225386 3.24728517
-0.00025405 0.00001766 -0.00010356
-10.10414106 4.01353650 -3.10547812
0.00005048 -0.00015569 0.00014215
29.62810211 -22.65923439 -5.86206434
0.00056124 -0.00023548 -0.00013073
-5.73994446 -2.57211478 -8.80581311
0.00024086 -0.00007431 -0.00019070
7.20890801 -9.43256434 10.03784560
0.00017005 -0.00012610 -0.00030095
-9.43666868 -9.82849340 -10.42718166
0.00036061 0.00014138 -0.00030788
2.66572167 38.01893327 8.80026782
-0.00005248 -0.00012150 -0.00020258
-21.66754572 -12.07711991 4.23951629
0.00015241 0.00033149 0.00039239
0.98283007 -4.98514304 -2.19371339
0.00024828 -0.00043812 0.00000691
0.51187900 -27.35453167 -7.45023330
-0.00000249 -0.00014586 0.00035608
-5.42493259 -19.75972758 -5.78715040
0.00041762 -0.00010454 0.00007121
-5.92936792 -8.61600073 -22.45675997
-0.00000918 0.00061179 -0.00042413
-1.88135156 0.48569843 13.11156184
-0.00000747 -0.00001405 -0.00023614
-8.17486884 5.30366234 11.81220730
0.00024312 0.00021584 0.00014067
-0.56227096 -16.79138937 -5.77674914
-0.00033593 -0.00007776 -0.00027937
-11.15370834 -6.36988041 5.76106293
0.00004902 -0.00095727 -0.00000847
-9.50324710 -4.05770664 5.82559733
0.00013542 -0.00008115 -0.00056533
2.87059451 -2.34227154 -1.86114447
0.00124175 0.00130323 0.00174924
5.20079147 -1.63427869 -0.62120433
0.00010549 0.00026381 -0.00063785
-9.16896436 2.78623597 5.90911872
0.00019969 -0.00067403 0.00056218
-11.78764826 3.09965350 7.25420831
-0.00087701 0.00062219 0.00011772
20.95122111 -13.06678014 -7.15068556
0.00014453 0.00051068 0.00015367
20.04833089 -12.92010539 -10.17359969
-0.00027933 0.00073736 -0.00018021
-2.09592608 -17.19781005 5.32545436
0.00017946 0.00025343 0.00082599
-0.49364128 -14.44796641 5.56038454
-0.00022824 -0.00062096 -0.00074521
9.12433430 23.92357843 23.97456953
0.00025872 0.00023761 -0.00002810
10.04641032 26.51670019 25.42903334
-0.00021707 -0.00028513 -0.00080525
-11.03153115 -10.85631861 -24.31672109
0.00089897 -0.00042774 -0.00042394
-13.05430361 -9.34733105 -22.33359660
-0.00006392 0.00064412 -0.00103966
6.66318740 21.23844878 12.57633164
-0.00009727 0.00002385 -0.00060282
5.29254459 19.29346222 14.18481574
-0.00002420 0.00010636 -0.00007017
1.13403908 6.54948085 -11.83914153
0.00027489 0.00072798 0.00072608
-0.88733866 6.81640534 -14.08798931
-0.00018997 -0.00066453 -0.00026438
-4.36695257 -2.25092686 11.23034728
-0.00072191 0.00059040 0.00035877
-4.67882478 -5.12357999 10.17212393
-0.00054792 -0.00005666 -0.00084722
-5.04854247 -25.63787687 -3.58721174
0.00020052 0.00038709 -0.00008336
-3.74456575 -23.90115853 -1.38804631
-0.00006309 -0.00015530 0.00134041
-1.99726645 10.26805541 -0.26776576
0.00016216 -0.00009780 -0.00111457
-3.21016889 7.75892696 0.44589549
-0.00024407 0.00093845 0.00023822
-13.43449338 -13.68136497 6.43626474
0.00035889 0.00026490 -0.00075438
-16.17050795 -13.50419143 5.16086761
0.00014392 -0.00120732 -0.00084257
3.11682045 -9.12280025 -8.83725820
-0.00016478 0.00051791 0.00045466
0.44257456 -10.80072308 -9.01022817
0.00101342 -0.00020699 0.00063232
16.48143792 11.02369222 21.83207168
-0.00053032 -0.00094304 -0.00081420
14.76697492 9.72368827 19.79480245
0.00022414 0.00085932 0.00013229
3.98350397 -13.09545823 13.09667184
0.00035421 0.00031110 0.00062402
4.82760385 -15.30079736 15.32366691
-0.00055860 0.00125489 -0.00043439
-5.25988805 3.67384318 2.95455585
-0.00031718 -0.00057393 0.00053881
-2.55887608 3.68612596 1.92315741
0.00020932 -0.00080784 0.00037217
11.33024469 -6.60540532 16.86364357
-0.00042400 0.00144056 0.00003205
11.29840323 -5.11048790 14.36147062
-0.00040105 -0.00027202 -0.00004266
2.63468305 -3.66024457 11.34581872
0.00003491 -0.00010431 0.00004918
0.17751099 -3.85523603 10.06209601
-0.00074362 0.00038158 0.00003599
10.62647849 -4.84136011 -14.00988094
-0.00129683 0.00047829 -0.00095078
9.04033698 -7.13601138 -12.57089487
-0.00030246 0.00031313 0.00026357
4.54740561 -9.61750578 -24.42730466
0.00148263 0.00019466 -0.00094279
2.68755063 -10.32946015 -22.07738594
-0.00016025 0.00065365 -0.00054156
-24.39994170 -6.11627691 1.38513842
0.00008288 -0.00077478 0.00017838
-25.59276002 -4.33021392 3.37801802
0.00020259 -0.00047745 0.00077224
-11.02653667 -1.62178467 16.06103333
-0.00060027 -0.00000958 -0.00028003
-10.60320971 1.36680791 15.33463506
0.00072362 0.00031595 -0.00045385
-8.48980175 -1.35827659 -10.69555346
0.00048298 -0.00003931 -0.00010773
-8.69367416 -1.71458667 -13.74464683
-0.00048329 -0.00103125 0.00036700
-6.18004673 -15.76067093 -11.84608930
0.00038430 0.00089969 -0.00056085
-4.83032771 -14.21304245 -14.18725875
0.00007188 -0.00051176 -0.00074829
1.17122870 0.19842622 1.02007665
-0.00013232 0.00014158 -0.00004502
1.45698281 2.86689072 2.94755928
-0.00043693 -0.00109388 0.00057521
8.25329908 7.95680871 -1.10152119
0.00007930 -0.00076269 -0.00004020
6.80493250 10.41230624 -2.36542928
-0.00001910 -0.00143595 0.00089114
11.84888933 22.73206687 26.60164204
-0.00001869 -0.00040152 -0.00000674
13.37313702 20.58355036 25.32380468
0.00038080 -0.00001324 0.00031372
-5.73407616 12.94789920 6.18666588
-0.00115135 0.00057698 -0.00093439
-5.03270554 10.13832027 5.29224757
-0.00041969 -0.00014829 0.00032586
7.81354936 10.60993774 14.52430173
0.00067315 -0.00095142 0.00065914
10.61056436 11.89019837 14.59980132
-0.00095730 0.00022163 -0.00120438
-9.38161755 6.37666728 -7.87144135
0.00088906 -0.00108940 -0.00040631
-10.57955119 6.21979128 -5.50218022
0.00073234 0.00075073 0.00044051
7.18785304 0.76858832 -18.80987287
0.00049638 -0.00001954 -0.00047730
6.97180875 0.05465559 -15.97086067
-0.00054965 -0.00018672 0.00064385
8.52606870 16.60975156 3.94780414
-0.00009165 -0.00056933 0.00072236
9.18562066 13.92805865 5.10722816
0.00059470 0.00032816 0.00092975
-8.84477998 9.74444067 7.20202257
-0.00005029 0.00094077 -0.00022981
-10.18619183 7.02755436 7.11553443
-0.00016615 0.00010773 0.00003095
10.44953794 6.52364731 -9.76114457
-0.00013407 -0.00031473 0.00034075
7.95788161 7.02537868 -11.29874786
-0.00014999 0.00103433 0.00078605
2.23158167 4.05041139 -16.52897802
0.00088816 0.00000480 0.00028747
4.14917483 2.05661710 -17.52856462
0.00030350 0.00036160 -0.00016748
-3.05918993 -2.27519921 6.84259086
-0.00048410 -0.00073225 -0.00030437
-1.85994193 -0.22336234 4.92145423
-0.00110299 -0.00117593 -0.00022541
16.33055206 15.16231496 -8.43459635
0.00087825 -0.00039468 -0.00118352
19.19160164 15.00700970 -7.70686196
0.00065405 -0.00117883 -0.00094032
9.75846251 2.35539364 -12.83698842
-0.00115107 0.00090807 -0.00045565
11.30693154 -0.22602398 -13.21503190
-0.00009895 0.00044730 0.00110881
8.49525428 0.09186341 -3.91720691
0.00062111 -0.00002278 0.00003948
10.34935717 -1.94733518 -2.50787109
0.00031122 0.00059987 -0.00047685
5.82055571 -3.19890790 4.01286045
-0.00094450 0.00025160 0.00025873
4.37116092 -5.27517436 2.44598551
0.00077502 0.00079146 0.00002648
9.05003340 -9.85286200 -2.54751484
-0.00036686 0.00082418 -0.00026734
8.19869957 -10.72845360 -5.29012577
-0.00007711 -0.00016331 0.00041641
-12.24100005 17.34452234 -0.95783193
-0.00023159 0.00040007 0.00053665
-9.59373889 18.76917941 -1.49588365
-0.00019133 0.00002407 -0.00032171
-11.20953119 5.20641242 -0.09394029
0.00062464 0.00026129 0.00043844
-12.27253997 6.87794426 2.10116620
-0.00045134 0.00042396 0.00059145
-4.55642513 -7.30528532 5.72900902
0.00023361 -0.00005546 -0.00052347
-7.42271781 -6.98760787 6.87841120
0.00041738 0.00046271 0.00021527
17.17121629 -6.65738170 -1.59377045
0.00002359 -0.00061536 -0.00038107
16.74868362 -6.75205937 -4.28899594
-0.00045978 0.00050955 0.00059941
6.67671543 15.02893770 14.61760052
-0.00044137 -0.00075400 0.00020450
6.11979049 15.61338155 17.57348291
0.00051157 -0.00060860 0.00023306
-5.52173852 0.05335153 4.30652176
-0.00063393 -0.00115918 -0.00050095
-8.12614897 0.41723269 2.97459166
0.00123764 -0.00002699 0.00065058
-18.77180788 4.11605572 -6.11801908
-0.00009389 -0.00096401 0.00004117
-18.68869416 6.81302094 -4.24103191
-0.00020956 0.00050426 -0.00078771
5.91435599 8.14266953 1.43611481
0.00030403 0.00024829 0.00016693
4.62097425 6.34319220 4.06814383
-0.00097013 -0.00070256 -0.00056049
-8.36856948 3.71823731 -3.90655740
-0.00003175 -0.00005888 -0.00093437
-11.27585053 2.48587677 -3.42287252
0.00076365 -0.00071567 -0.00009006
29.45261490 -24.09944674 -7.14553147
-0.00057213 0.00032988 -0.00002981
28.40104268 -23.36413911 -4.62632776
0.00002498 -0.00035788 0.00071652
-5.76832948 -4.26602922 -8.38389524
-0.00017994 0.00053284 -0.00101197
-6.74090112 -1.46777846 -7.60446191
-0.00067796 -0.00076239 -0.00043986
5.67271460 -9.48156001 9.17027632
0.00029547 0.00043661 0.00031448
8.17994560 -10.88725229 9.25917160
0.00016401 0.00071120 -0.00033165
-8.50819647 -11.04842934 -11.36027834
0.00115457 -0.00001398 -0.00040979
-10.77524564 -8.93373706 -11.47454737
-0.00013899 -0.00161973 0.00048854
2.26488185 39.78393385 8.81651145
-0.00006212 -0.00129759 0.00031222
1.97795474 37.32429329 10.47112505
-0.00019765 0.00001130 0.00065978
-21.39699290 -11.04392041 5.81059174
0.00007207 -0.00072221 0.00007674
-20.25171086 -13.17767330 3.75650020
-0.00094095 -0.00007709 0.00036418
1.57123207 -6.78896450 -1.86946402
-0.00074608 -0.00130257 0.00028572
0.87356409 -5.09755031 -4.05583967
0.00013916 -0.00050520 0.00075146
-1.35440541 -26.72878529 -7.45212214
-0.00113592 0.00031052 -0.00007579
1.50669187 -26.03781441 -8.40810648
-0.00028897 -0.00060715 0.00078563
-4.96995392 -21.23691411 -4.64512300
0.00012232 0.00094032 0.00021375
-4.21422062 -18.45027074 -5.33567751
-0.00039437 0.00004898 -0.00011288
-6.51338771 -9.60584472 -20.91384813
0.00016397 0.00012278 -0.00039452
-4.20521941 -8.02069847 -22.02216154
-0.00032266 0.00023277 0.00010059
-1.34210562 2.10747141 12.43462693
-0.00068208 -0.00033710 0.00017769
-2.89405108 1.10586124 14.67173523
-0.00007297 -0.00027577 0.00043896
-9.32652490 5.61693019 10.32704290
0.00000502 0.00017531 -0.00032417
-7.13570281 3.70529022 11.73716274
0.00027097 -0.00044811 0.00059116
-0.49305039 -16.57580404 -3.96887629
-0.00028940 -0.00039121 0.00017126
1.22293984 -17.14341001 -6.47176871
0.00016503 0.00044697 -0.00007737