First atomset in PBE400 file s0029/md096.r
-3.26003178 -5.55771163 -6.54414287
-0.00022407 -0.00010892 0.00022808
-4.20138675 11.83706203 -0.17593915
0.00025191 -0.00003257 -0.00001479
-8.01693903 -5.48836874 -8.38535823
0.00019791 0.00043698 -0.00037733
2.52239490 -9.05992349 22.71462780
-0.00004693 0.00002328 -0.00021390
-11.78164829 -11.92993798 -9.73127146
-0.00000238 -0.00006001 -0.00013354
-9.14915017 -0.61317793 -15.38732183
0.00008568 0.00029255 -0.00014247
-16.71741661 -15.47075124 19.31393826
-0.00002542 -0.00011285 0.00031905
-7.18382247 -20.32364412 -9.45045408
-0.00007301 -0.00001257 0.00007272
2.60290120 -6.26198443 4.41906204
0.00024309 0.00003638 -0.00007360
10.63899261 -9.27375484 2.85811449
0.00033033 -0.00017708 -0.00006667
3.35478546 -2.14332854 -27.74937856
0.00013243 -0.00015476 -0.00014461
24.51469569 7.63093235 13.76688070
0.00002833 -0.00000666 0.00016095
15.16017062 6.03026205 -13.88885453
-0.00057410 0.00010691 0.00029590
8.31341691 3.14541663 12.76513945
-0.00008512 -0.00009869 0.00020651
5.05915962 16.11426969 -28.14654882
0.00013600 -0.00014398 0.00011703
4.30932433 4.01709043 -8.09079204
-0.00008535 0.00025604 0.00003616
5.77659247 33.57755554 8.62284336
0.00005867 0.00023408 -0.00001332
-0.91330845 2.35957724 8.27313393
0.00045658 0.00025635 -0.00003558
-14.03523611 18.02169676 10.38880903
-0.00012185 -0.00014143 -0.00016228
-3.52810373 16.99376838 -1.18613362
0.00006274 -0.00019634 0.00005606
29.86684556 11.47538559 24.28625027
-0.00016201 0.00002288 0.00016987
19.49855709 13.84955026 -11.57001533
0.00021548 -0.00015952 0.00020235
-21.62740741 -17.18956653 -0.58104008
-0.00022199 0.00015267 0.00024589
-0.92849656 -9.79615861 -17.62452158
0.00007024 -0.00021164 -0.00009690
-15.28027020 -1.01049615 -3.86828416
0.00017028 -0.00006464 -0.00008038
12.06410780 -20.07237253 4.94301858
0.00027437 0.00007999 -0.00038030
33.07580186 29.77686404 32.24377401
-0.00007129 0.00005527 0.00000061
-7.83759354 11.74623525 -13.90918210
0.00032648 0.00010164 0.00040050
6.72739456 -1.08955827 9.30996033
-0.00000010 -0.00002257 -0.00019803
-2.09023234 9.95284206 -13.91733921
-0.00001911 -0.00019886 -0.00015579
-4.95577976 5.94574836 -5.89612461
-0.00047763 -0.00030280 0.00011731
-1.07903141 -10.49417316 -7.42869292
0.00005852 0.00012094 -0.00010407
-16.05062963 -9.07647617 -9.28059933
0.00011369 0.00025904 0.00003441
2.51280778 -13.13647533 -3.98551314
-0.00017774 -0.00003856 -0.00003067
-29.34833150 -3.79636526 2.79437905
0.00004757 -0.00005481 -0.00003254
11.77708570 -6.66020257 -25.09410298
0.00011877 0.00020519 0.00008194
23.26286277 -1.40486583 4.50093595
0.00006186 -0.00004106 0.00038191
-11.07052240 22.75545801 14.34677994
-0.00012955 -0.00013571 0.00003167
9.32919441 0.12004208 1.72540945
-0.00012229 0.00019082 -0.00019193
26.27154608 13.38806373 11.79761615
-0.00004203 0.00020770 0.00008129
-10.66999021 -21.51433447 -4.00881251
0.00010455 0.00008391 -0.00004019
2.70188282 -27.79563687 11.22807658
-0.00026878 -0.00000661 -0.00003377
-12.33597913 7.10741332 -7.62961277
-0.00006871 -0.00020613 -0.00032946
-4.92945433 0.30644961 10.74863376
-0.00006352 0.00015672 0.00011491
12.10174540 -3.86079576 -20.66986052
-0.00014622 0.00006411 0.00004038
-16.64329932 5.68800548 0.22892191
-0.00011976 -0.00007277 -0.00003028
19.17872192 6.51915683 6.87978573
0.00004728 -0.00000331 0.00037867
-2.51506930 -4.08391228 10.09021873
-0.00014495 0.00018429 0.00004000
-0.12804215 1.33370399 -2.94280684
0.00030773 -0.00019255 0.00013726
-7.98123283 -11.35669966 3.47527993
-0.00019665 0.00004397 -0.00002738
4.69025494 0.26033463 -19.13599320
-0.00021517 -0.00012518 -0.00031899
-19.56434686 4.88166380 6.62490555
0.00013184 -0.00006506 0.00004396
13.11700362 17.45529488 7.10325255
-0.00006815 0.00006797 -0.00046632
-26.11446503 22.64154115 -7.05597076
-0.00021225 0.00020132 0.00022558
-3.32892215 -0.20976536 24.00108902
0.00005105 0.00021553 0.00014628
-2.15318906 -15.60926281 2.42395899
-0.00023229 0.00027244 0.00021296
-9.83827148 5.18425941 -23.65198463
0.00031328 0.00029841 0.00003886
7.24728319 -7.87407889 6.54474769
-0.00018758 0.00016188 -0.00043053
18.58152903 -6.77251805 -17.00618384
-0.00001905 -0.00004902 0.00036837
1.97481114 -0.61468891 -8.90930153
-0.00042830 0.00000680 -0.00026417
-9.68720432 -9.45618639 17.72164946
0.00000461 -0.00027077 -0.00011653
-5.05150893 -18.93921228 -0.55717411
0.00000363 -0.00016726 0.00009323
-5.60913019 -12.74550975 -5.18537268
-0.00008243 0.00022515 0.00008261
2.52676720 -13.98045958 27.72821226
0.00018471 -0.00001644 -0.00008531
-3.34347404 -5.37077388 -4.65922489
0.00116765 0.00151243 -0.00042718
-5.07280845 -5.73570272 -6.91470844
-0.00002336 -0.00004744 0.00018105
-4.73434903 11.02342470 -1.70751413
-0.00082793 -0.00022570 -0.00050511
-5.67284870 11.92224466 1.02728313
0.00055778 -0.00021973 0.00019545
-9.31907521 -4.25152810 -8.80968720
0.00005455 -0.00017853 -0.00010618
-8.65406982 -7.05797054 -7.39247501
0.00011989 -0.00083615 -0.00120597
3.49670535 -8.48605233 21.21719931
-0.00053211 0.00032086 -0.00147476
1.67720146 -10.65152378 22.07308343
-0.00015470 -0.00026929 -0.00013938
-11.70229138 -13.58001221 -9.14714893
0.00096524 -0.00083436 -0.00048743
-11.31767046 -11.00444870 -8.19097374
-0.00039885 0.00133145 -0.00050067
-9.19038904 -2.14476814 -16.38323337
0.00033534 0.00059211 -0.00084353
-10.01880391 0.74379442 -16.35136953
0.00121586 -0.00071405 0.00044112
-15.33199287 -14.67077413 18.38933802
0.00076682 0.00030229 0.00036200
-18.18715486 -14.25155167 19.16257881
-0.00212256 -0.00046144 0.00086045
-8.06109472 -18.98638558 -10.40595402
-0.00027411 0.00069135 -0.00003100
-5.99321792 -20.92551330 -11.03581746
0.00056441 -0.00079975 -0.00203687
2.55341934 -6.36736627 2.54538054
0.00040510 0.00036602 -0.00021296
4.33593232 -6.61707979 4.85640786
-0.00078752 0.00000428 -0.00035048
9.19270868 -10.04921383 1.89462857
-0.00023314 -0.00022343 -0.00036573
10.02196290 -8.61323543 4.52428533
-0.00043448 0.00015971 0.00095013
1.90470643 -1.35843443 -26.96575848
0.00017857 -0.00051274 0.00148734
5.03780793 -1.27351264 -27.38936466
-0.00008986 -0.00080307 0.00047926
25.20769124 8.56885782 12.44503899
-0.00069112 0.00038254 0.00046394
25.61442147 6.19194369 14.25588027
0.00082910 0.00068517 0.00175417
15.13340490 7.94573596 -13.67758273
0.00044117 0.00070145 -0.00079769
13.33302447 5.50998131 -13.89775127
-0.00124488 0.00075163 -0.00043361
6.85982801 3.75941117 13.78265677
0.00157703 -0.00064506 0.00023018
9.17550031 1.79382819 13.67409650
0.00057052 -0.00068424 -0.00029416
5.72928417 15.47470054 -29.75356402
0.00002734 -0.00119076 0.00058660
4.27338619 17.77340852 -28.22443957
-0.00069144 0.00055393 0.00027650
4.43496659 4.16751956 -6.27142612
-0.00018258 -0.00103683 -0.00056399
3.40837221 2.38941624 -8.36069633
0.00103211 0.00001580 0.00032239
4.87781044 32.68891943 7.23079049
0.00025076 -0.00044441 -0.00046255
4.65755068 33.95343689 10.11189156
0.00111994 0.00093313 0.00029427
-1.12648756 1.16173189 6.94660761
-0.00010274 -0.00059362 -0.00007487
-1.94166168 3.73142101 7.48026298
-0.00030000 0.00061105 -0.00063073
-14.62343402 17.01756753 11.87443382
-0.00002781 -0.00050953 -0.00054862
-14.95160988 19.58259681 10.11051029
0.00024541 0.00053741 -0.00058983
-3.51009584 15.24944798 -0.86524863
0.00032605 0.00026533 -0.00032148
-5.02708528 17.48082277 -0.20493344
-0.00045018 -0.00055260 -0.00074760
28.66134134 12.61562533 23.64824331
0.00078967 -0.00127879 -0.00064901
30.61411604 10.49428864 22.85932427
0.00098930 0.00007763 0.00026784
20.69419118 12.78491626 -12.67737153
0.00057524 0.00037258 0.00036641
19.78589993 15.63096080 -11.62858773
0.00049230 0.00024863 0.00055361
-19.59606441 -17.62836755 -0.01113911
-0.00029685 0.00143349 -0.00025932
-22.23694436 -18.92269214 -0.63244590
0.00038026 0.00026574 -0.00081700
-0.68261526 -10.47206516 -15.94312509
0.00055204 -0.00025571 -0.00048846
0.44137634 -8.52895925 -18.05920570
0.00027229 0.00082001 0.00066338
-15.02946171 -0.97836592 -2.03600073
-0.00090170 -0.00002245 -0.00010410
-13.84284518 -0.08813145 -4.52919170
-0.00013000 0.00037960 0.00006448
12.77696753 -19.25815949 3.46679572
-0.00089360 -0.00128503 0.00054980
11.20792465 -18.75204764 5.97002998
-0.00008740 -0.00032390 0.00080497
31.97589395 31.30994967 32.47661191
-0.00097291 -0.00112623 -0.00036720
32.49196600 28.56621947 33.59966985
-0.00003227 -0.00063105 0.00027929
-9.32437762 11.99588979 -12.82502102
-0.00031872 -0.00021750 0.00005560
-6.52085720 12.13272577 -12.64004029
-0.00091257 -0.00075027 -0.00047173
6.89321422 0.54494659 9.90670817
0.00002242 0.00042812 -0.00028105
6.58070258 -1.01228977 7.38771109
-0.00039542 -0.00020715 -0.00043567
-3.34475009 8.97650213 -14.81497525
0.00051814 -0.00009516 -0.00046969
-1.66602275 8.71875892 -12.57736394
-0.00015276 -0.00076498 -0.00067349
-4.93952000 5.00167495 -4.35688418
-0.00043049 -0.00048257 0.00026492
-5.75851348 4.89170036 -7.45242882
-0.00084227 -0.00051398 0.00053402
-1.11027444 -8.70947587 -6.75776743
-0.00053233 0.00027518 0.00030583
-2.63014163 -10.29665596 -8.76231071
0.00038379 -0.00012168 0.00065423
-17.64141990 -9.46514865 -10.25399793
0.00040305 -0.00047743 0.00032473
-14.71290347 -10.41701485 -9.46736344
-0.00101116 0.00018334 -0.00041658
1.87763303 -14.59959846 -2.89552352
0.00072734 -0.00007962 0.00016349
1.24116755 -12.83813965 -5.39355332
-0.00075604 -0.00115672 0.00017111
-28.80371180 -4.91928171 4.16626917
-0.00158162 0.00008971 0.00014886
-31.25229302 -3.67905498 2.95565777
0.00127848 0.00016932 -0.00004990
10.07992894 -6.14446753 -25.66661924
0.00087127 -0.00024432 0.00013749
11.36230672 -7.87598272 -23.75959478
-0.00085875 0.00083829 -0.00002074
25.10238617 -1.12971992 4.37987277
-0.00089420 -0.00018104 -0.00055908
23.12542986 -3.24052602 4.96221608
0.00074315 0.00033520 -0.00014134
-11.13762779 22.24265542 12.51312682
0.00077799 0.00049881 0.00017899
-9.91212346 24.10064897 14.23116039
-0.00044694 0.00031803 0.00002430
10.34935697 1.35407432 2.76132312
0.00067853 0.00005618 0.00036442
10.21865458 -1.48130793 1.99898436
0.00002418 0.00024441 -0.00022062
25.47185456 13.67752267 13.43382654
-0.00049090 0.00032363 -0.00023522
26.17500901 14.99028157 10.94992665
0.00062858 0.00000833 0.00022970
-9.02484789 -21.46607390 -4.97774771
-0.00032862 -0.00058292 -0.00102510
-10.35147301 -20.79125974 -2.40583069
-0.00010639 0.00060562 0.00055379
3.84756177 -27.00893832 9.87980980
0.00034931 -0.00000390 -0.00027298
2.62532575 -26.34213922 12.59557057
0.00131316 -0.00120892 -0.00083071
-13.32310421 5.80669692 -8.43103342
-0.00053244 -0.00002241 0.00012531
-10.85864441 6.33376313 -6.94934883
0.00087178 0.00022737 -0.00041603
-6.32543575 -0.03641964 9.51823156
0.00070605 0.00023964 -0.00084439
-3.49526047 1.07407941 9.72843621
0.00007275 0.00046189 -0.00082015
11.76172393 -5.31347885 -21.85915914
0.00094216 -0.00033944 0.00076997
12.21647076 -4.82462143 -19.08066054
-0.00030654 0.00001136 -0.00005075
-16.03470214 3.97170842 0.22949781
0.00013678 0.00009199 -0.00056811
-16.22330982 6.36102698 -1.61131493
-0.00017846 0.00063942 0.00033530
17.29835955 6.16945787 7.22905364
-0.00017729 -0.00081610 0.00158809
19.42406382 6.65851500 4.94828977
0.00090274 -0.00029015 0.00120324
-3.36465496 -2.41115059 10.38837217
-0.00082462 -0.00085070 -0.00015884
-0.64895572 -3.89116688 10.29422190
0.00068216 0.00059846 0.00058897
-0.59461378 1.66316397 -4.72758126
-0.00023852 -0.00017600 0.00015755
-1.73381613 0.81069835 -1.97379169
-0.00015510 -0.00111155 -0.00015669
-7.68398800 -11.91338765 5.28413335
-0.00018824 0.00091107 -0.00003191
-9.53076363 -10.59053066 3.30343092
-0.00065254 0.00026493 -0.00085336
5.00212163 2.05696204 -18.58907804
0.00028080 0.00010043 0.00023118
6.04996478 0.05112741 -20.37451403
-0.00007245 -0.00076790 0.00022065
-20.99227077 4.08746189 7.31913583
0.00119397 -0.00055731 -0.00106265
-20.15522345 6.40163432 5.64146257
0.00033447 0.00121137 0.00004458
14.75155353 16.55763363 7.36250867
0.00001015 -0.00057429 -0.00049655
12.10920486 17.65203757 8.60768906
-0.00017181 -0.00032148 0.00066527
-26.65292668 20.61956603 -7.13281386
0.00000062 -0.00076821 0.00005921
-27.34720148 23.58404651 -7.98955601
0.00045036 -0.00063415 -0.00038337
-4.29658458 -1.61066495 24.64419678
0.00016812 -0.00011454 -0.00015409
-1.74313393 -0.17641531 25.17380472
0.00006767 -0.00044655 -0.00034335
-0.40141197 -15.98346558 1.90291393
-0.00022499 -0.00087481 -0.00135788
-2.49988446 -13.99852116 1.45485860
0.00004240 0.00014183 0.00015270
-8.00450591 4.68715278 -23.31007823
0.00047664 0.00143767 -0.00036207
-9.48101708 6.90863892 -23.06767500
-0.00022794 -0.00101107 -0.00011224
6.42343375 -9.48000736 6.78886897
-0.00007487 0.00008766 0.00072887
7.68997995 -6.93050659 8.10274491
0.00039756 0.00059698 0.00070170
19.31338824 -6.06712051 -15.42793284
-0.00120953 -0.00049053 0.00010853
19.97034247 -7.95434738 -17.49540406
0.00060145 -0.00060221 0.00066759
2.62410173 -1.56576608 -7.41444311
0.00050945 0.00021696 0.00154790
0.07834530 -0.68163601 -8.84363972
0.00009442 0.00065569 0.00023570
-8.25642867 -10.40924820 18.14178975
-0.00075984 0.00029566 0.00018653
-10.40106394 -8.57875246 19.24312108
-0.00044822 -0.00115182 -0.00055919
-4.25392945 -20.53921282 -0.16540208
0.00156651 -0.00032435 -0.00055439
-4.07945340 -17.80854183 0.51151442
-0.00070449 -0.00083000 0.00049503
-4.10103930 -11.60637135 -5.83097125
-0.00039379 0.00065222 0.00044619
-5.36311280 -14.51794613 -5.52006951
0.00031423 -0.00035242 0.00024075
3.61576836 -13.30612117 26.33144266
-0.00101329 -0.00105236 0.00070265
1.00787779 -12.91805792 27.95754349
-0.00066573 -0.00014228 0.00052511