First atomset in PBE400 file s0009/md102.r
10.32219597 21.85685939 24.83316143
-0.00013474 0.00007801 -0.00014047
-2.05216466 -9.51852978 -28.68943957
-0.00020476 -0.00040131 -0.00011605
-7.15189482 -14.38695701 8.22516491
0.00028616 0.00025882 -0.00004946
-12.38753990 1.49136962 -6.65226409
-0.00008215 0.00002427 -0.00021103
-3.26391935 -9.98907169 3.09807474
0.00000514 0.00004960 0.00010450
19.09740930 2.26813483 -19.55504613
0.00022785 0.00047479 0.00013468
-15.37738772 -22.46295607 9.90793378
-0.00021553 -0.00006447 0.00000929
7.77954691 8.67877003 -5.71822527
0.00009325 -0.00005960 0.00022551
-0.85618357 -0.05151860 22.32468576
-0.00022284 -0.00021216 -0.00011262
4.75458559 13.08864214 -15.32828358
-0.00044508 -0.00013092 0.00001010
-21.57622762 17.48726034 -6.49011199
0.00034128 -0.00019255 -0.00013439
-27.62711481 6.04980359 -8.13058770
0.00009026 0.00007874 -0.00026285
-7.57725635 22.09982773 -6.62050616
0.00009791 -0.00025581 -0.00001792
7.60543745 -6.52392871 -5.57511241
-0.00006168 -0.00003607 -0.00022602
3.54504299 6.16693800 -4.48912124
0.00005958 -0.00000863 -0.00022587
0.69649749 6.14688707 31.85967680
0.00009917 -0.00037097 -0.00014961
11.21367579 3.64536609 12.47992532
-0.00002472 -0.00002671 0.00041296
-20.47736015 -2.20164884 -13.26716582
0.00007718 0.00000097 0.00003440
-10.77507906 -26.16301747 5.40018087
-0.00002012 0.00016091 0.00007343
14.94261338 -22.20275318 -1.39515924
0.00004849 -0.00009115 -0.00020715
-13.69521386 -17.79398537 4.30982256
-0.00012117 -0.00014973 0.00012051
12.47314509 10.33953316 5.51573626
0.00016232 -0.00008524 0.00031572
6.27859270 18.31280576 7.41436342
-0.00000884 -0.00000145 0.00001408
0.95169128 -10.09550253 0.13161754
0.00002732 0.00021856 0.00033816
18.03275607 -2.86586529 0.32234789
0.00004115 0.00011492 -0.00008842
-1.73644036 20.86533001 11.33245988
0.00026417 -0.00000343 0.00034707
-0.05495301 8.92140051 -2.24955806
0.00009708 -0.00032014 0.00010393
-12.25088668 -17.78171765 -4.04030461
0.00003957 -0.00014571 -0.00016710
-2.08781057 21.47974494 -7.21295830
0.00013695 0.00018124 0.00048286
8.33289047 31.42146249 -10.87347302
-0.00002450 -0.00016071 0.00023677
9.71652741 -11.53035018 9.78654542
0.00007640 -0.00008646 0.00020066
16.97535769 16.71849922 20.07156725
0.00019342 -0.00029054 0.00014678
3.46355926 -25.00521171 15.30863060
0.00049557 -0.00007177 -0.00017770
-8.86464687 -21.33064811 -17.26331226
-0.00011475 0.00011017 -0.00031641
-0.65669113 16.21311211 -15.89283372
-0.00038123 0.00050973 -0.00016545
-5.42747573 -18.91941011 -3.29970200
0.00013729 -0.00014890 -0.00013423
15.98056842 -10.62280526 0.00341194
-0.00006389 -0.00001636 -0.00015480
-6.14794895 -6.16660549 4.65101770
0.00001844 0.00001577 0.00011308
0.18486143 -1.87609216 5.35418535
-0.00022724 -0.00014790 -0.00001786
-1.55890500 5.97091505 24.99189153
-0.00021214 -0.00000452 -0.00012980
-18.37509384 1.88270739 -2.08188544
0.00035287 -0.00040472 0.00023502
9.76008495 3.16421917 0.24568970
-0.00020063 -0.00007076 -0.00002362
15.99056385 4.24935506 -12.61927799
0.00017868 -0.00009916 0.00017425
-8.12876902 9.05443419 -2.84373658
0.00024181 -0.00031220 0.00007608
10.12562934 -3.41072875 9.85847976
-0.00005016 -0.00008421 -0.00012895
3.45296992 -5.65608689 -0.90428882
0.00012479 -0.00001697 -0.00005018
-2.11592645 -12.76387577 -9.27096670
-0.00009287 -0.00041518 0.00003724
6.97072312 -5.50087411 -20.85475336
0.00011679 0.00042969 -0.00023047
-2.69481011 -14.54153437 -17.91817204
-0.00018934 0.00018080 -0.00017456
-5.79121999 17.61959106 -13.73531588
-0.00007127 0.00011015 -0.00015712
-8.74051234 12.23705212 15.50547234
-0.00020003 -0.00010531 -0.00029505
-29.29834998 12.62547370 -12.18963902
0.00020331 0.00022282 -0.00022042
4.07352860 11.24226909 -20.03501715
-0.00050490 0.00007144 -0.00000728
7.69734335 -1.35252069 -4.80020363
0.00010080 -0.00007091 0.00024518
5.81747408 -18.86210388 6.95013990
-0.00036138 0.00020791 -0.00026845
10.75967927 14.79291496 -9.30786778
-0.00025182 0.00012732 -0.00015209
2.45904046 7.94425145 -10.63358273
-0.00015791 0.00043009 -0.00012448
-21.51587969 -9.51548373 12.81071865
-0.00008317 0.00001552 -0.00028633
-2.01558464 1.81747855 8.66888330
-0.00002649 0.00035663 0.00019967
7.13723601 -11.75565254 22.43667662
0.00003229 -0.00003888 -0.00006306
26.28416033 2.39326248 3.49347084
0.00022265 0.00002338 0.00012428
24.43351952 3.17621430 -8.28502593
-0.00003766 -0.00039771 0.00003577
-10.51374252 -8.90438388 3.04623544
0.00003748 0.00023316 -0.00022926
13.75248524 -4.89200805 12.88839418
-0.00011828 0.00026519 -0.00002683
10.18715487 23.69365230 24.58529182
0.00034615 0.00119094 0.00075821
8.71170144 21.07482475 24.67300523
0.00001831 0.00023177 0.00002769
-0.82083402 -8.11746387 -29.04313875
-0.00062000 -0.00115604 0.00108797
-1.29954697 -10.44178942 -27.30053384
-0.00063225 0.00018594 0.00023433
-7.50702489 -16.03375747 9.08824720
0.00033072 -0.00042929 0.00035348
-6.55734096 -12.88385560 9.23166937
-0.00047565 -0.00007098 0.00038703
-12.12586379 3.12448061 -5.67076503
-0.00039043 -0.00006548 0.00046162
-13.83938503 0.27930789 -5.72528720
0.00027262 0.00003158 -0.00148546
-4.46140209 -10.63924279 1.84395179
-0.00011930 0.00027228 0.00009952
-2.72952944 -11.57121951 4.21556258
0.00015646 0.00026110 -0.00031369
19.75324614 3.54616483 -20.82438838
0.00031609 -0.00055392 -0.00011118
17.22796369 2.40370800 -19.33153123
-0.00027972 -0.00051371 0.00072491
-14.32464563 -21.20346766 10.98815381
0.00013406 -0.00166540 0.00061821
-16.70616330 -23.31212136 10.71813766
0.00020528 0.00001672 0.00114392
9.05655922 7.42753021 -5.40560418
0.00059377 -0.00069278 -0.00002062
7.80107908 9.37618308 -4.05272187
-0.00108569 -0.00079106 0.00086197
-0.95924112 0.77770414 20.67397140
0.00003604 0.00073031 -0.00151261
-2.54118507 -0.15602525 22.81844438
0.00035655 0.00009516 0.00085862
3.23356282 12.66902073 -14.45181155
0.00029195 -0.00043757 0.00089698
4.46592755 12.75518023 -17.17147406
0.00084649 -0.00045287 -0.00124696
-21.05577552 19.29097753 -7.33032805
-0.00078652 0.00038253 -0.00065866
-19.88171138 16.82132547 -5.98628642
-0.00040687 -0.00028616 0.00087418
-25.83946689 5.29626950 -8.25697467
-0.00043049 0.00124888 0.00002511
-28.17275610 5.34272547 -6.44057111
0.00131682 0.00039517 0.00155998
-7.99339937 21.21218590 -8.16404155
0.00025593 0.00042223 -0.00008746
-9.09336160 22.79660528 -5.91425943
-0.00068851 -0.00014823 -0.00036504
8.72165794 -7.20866906 -7.01337387
0.00043249 -0.00121613 0.00072028
7.53613758 -7.90663109 -4.32270424
-0.00039608 0.00012848 -0.00118292
5.06776508 7.00197433 -5.10404439
0.00037531 -0.00067171 0.00000492
2.60609794 5.49270871 -6.11935380
-0.00078683 0.00079321 0.00106574
2.33276498 5.42022269 31.22412884
0.00005401 0.00006761 -0.00007053
1.35651508 6.97561942 33.54804098
-0.00100896 -0.00008588 -0.00035253
12.87909590 3.54717702 11.87676706
0.00068339 -0.00030684 -0.00071639
11.19265516 2.57330204 13.99058384
-0.00088273 -0.00011440 0.00069426
-22.21312212 -2.88433242 -12.98415665
0.00015300 0.00123179 -0.00061742
-19.60064039 -3.57443184 -14.30074094
-0.00034961 -0.00056597 -0.00011324
-11.75649184 -25.72651968 3.75333006
-0.00093526 0.00052074 0.00044687
-9.25765868 -26.94991238 4.84339857
0.00042956 0.00013901 -0.00019414
13.19332130 -22.41279856 -0.71850552
-0.00059606 0.00111499 0.00053271
15.88343784 -23.42850326 -0.31576079
0.00034313 -0.00019204 0.00077296
-15.25185329 -18.25955765 5.25771557
0.00037618 -0.00078073 -0.00013123
-13.03845765 -16.03359150 4.61687740
-0.00006291 -0.00037767 -0.00074449
11.37560429 11.20871935 7.00455983
0.00050231 0.00046997 0.00049312
14.02558743 9.86428465 6.49759868
-0.00004078 -0.00013242 0.00013118
5.82577885 16.53041735 7.64213536
0.00051565 -0.00072395 0.00034440
8.01708349 18.57828850 8.36436612
0.00132469 0.00045161 0.00008961
1.82675269 -8.55597171 -0.16068570
0.00112698 0.00023039 -0.00037480
-0.52413351 -9.68799291 1.23076291
0.00067416 0.00095632 -0.00033714
17.94839826 -3.99254570 1.78984870
-0.00021036 -0.00023724 -0.00037531
18.22287589 -4.12226934 -0.97387735
0.00081699 -0.00026638 -0.00051933
-2.09434830 20.90832193 13.27724377
0.00005930 0.00030546 0.00010175
-1.99429200 22.67357321 10.82170417
0.00023196 0.00031035 -0.00004494
1.64916168 7.97603039 -2.62736905
-0.00051804 -0.00071130 -0.00014734
0.41749570 10.20865747 -1.13515145
0.00024763 0.00051074 -0.00072186
-10.67223064 -17.00874342 -3.47018753
-0.00002536 0.00020912 -0.00012947
-13.03985391 -18.78090830 -2.63404434
0.00030805 0.00099624 -0.00009516
-3.97455207 21.79323705 -6.62910595
-0.00058420 -0.00088055 -0.00011479
-1.57460456 19.99682774 -6.20303050
0.00035357 -0.00014394 -0.00017889
9.26813342 29.66770603 -10.84638898
-0.00030544 0.00088890 -0.00047964
8.51631186 32.07929281 -9.16629765
-0.00006651 -0.00042140 -0.00010176
8.01106737 -10.97923926 9.11954812
-0.00043080 0.00038287 0.00043294
9.02625841 -12.98158540 10.65974450
0.00025181 -0.00019483 0.00033111
18.11969992 15.82330536 18.81506171
-0.00003032 -0.00098280 0.00060098
15.73685817 17.51160823 18.90231903
0.00044275 0.00001455 0.00064501
5.23446474 -25.04043095 15.99762784
0.00003756 0.00003286 -0.00038515
3.76133159 -24.95144667 13.54341190
-0.00052535 -0.00026062 0.00033500
-10.42108070 -20.26384412 -17.59052367
0.00028245 -0.00051621 -0.00078713
-9.43185410 -23.15635591 -17.45166947
0.00110310 -0.00006490 -0.00021086
-0.40581895 17.26998973 -17.40027144
-0.00100302 0.00037053 -0.00038093
-2.11129301 14.99591852 -16.43306104
0.00058223 0.00037774 -0.00054997
-6.55134437 -20.18488999 -2.48702405
-0.00003061 -0.00020999 0.00056683
-4.19113767 -18.36457148 -2.08459132
-0.00044634 0.00126253 0.00097699
14.88871352 -10.04982629 1.48495219
-0.00054153 0.00009803 -0.00031298
16.11171207 -9.34474314 -1.37812791
0.00001288 0.00041786 -0.00036467
-4.98150206 -7.57963675 4.08261015
0.00094649 -0.00028986 0.00076006
-5.85217510 -5.97376679 6.48289708
-0.00009572 0.00004674 0.00092607
-0.07379674 -1.31094426 7.07242289
-0.00011232 -0.00006283 0.00076119
-1.21705067 -0.94877947 4.58670304
0.00037202 0.00028758 0.00044939
-2.08776770 7.18023650 26.32450597
-0.00028843 -0.00120445 0.00013468
-1.14415602 7.00572543 23.38457964
0.00045498 0.00093711 0.00060408
-19.49006778 1.17336808 -0.92387859
0.00052632 -0.00029095 0.00057170
-19.27786046 3.17835657 -3.15582521
0.00125308 0.00004774 0.00023993
7.93714635 2.77800450 -0.12494424
0.00014834 0.00111879 0.00000085
9.75211548 4.34488210 1.83076400
-0.00066532 -0.00015629 0.00023106
16.58601278 3.30809953 -14.06542057
-0.00018196 -0.00052499 -0.00071107
17.40601160 4.98093891 -11.52180469
-0.00058629 0.00129476 -0.00015868
-7.96498077 10.37988651 -1.36502707
-0.00136147 -0.00010389 -0.00069006
-6.78891609 7.79757648 -2.85486685
-0.00014385 -0.00093981 0.00006858
9.62890976 -1.66448463 9.88484060
0.00000579 -0.00170775 0.00107471
11.49622521 -3.50360536 8.32565071
-0.00044065 0.00099164 -0.00044272
4.37594216 -5.56957152 0.69911680
0.00029790 0.00027575 0.00002321
2.31334280 -4.31057196 -1.05941398
-0.00103659 0.00084297 -0.00040106
-3.31204305 -14.11211171 -8.66376610
0.00031710 -0.00039398 0.00042960
-1.84374833 -11.57406723 -7.95952568
-0.00024950 0.00018724 0.00012344
6.79158977 -5.25184594 -18.97105977
-0.00120384 -0.00009677 -0.00001767
8.31229790 -6.64564833 -21.20838900
0.00040834 0.00005619 0.00073925
-4.44925225 -14.71959758 -17.16026770
0.00052360 -0.00032471 0.00034526
-1.36687382 -15.46853416 -16.83715815
0.00039726 0.00004048 -0.00043384
-4.33027430 18.50557785 -13.45635987
0.00038052 0.00090318 -0.00035191
-7.31278502 18.31953629 -12.58481718
0.00055388 -0.00094201 -0.00155492
-7.58758737 12.17418528 13.94616985
-0.00070213 0.00090899 -0.00038609
-8.77260586 10.69216462 16.59780626
0.00118086 0.00046814 -0.00035396
-29.08572314 14.54317036 -12.67695082
0.00043099 0.00116913 0.00047243
-27.67657975 11.94497954 -11.53019211
0.00018295 0.00177491 -0.00099259
3.66237843 9.55579884 -19.43571630
0.00072867 -0.00059725 -0.00000480
2.84640668 11.93282384 -21.28951642
0.00002587 0.00082891 -0.00050551
7.73370431 -3.23874696 -4.76871052
-0.00007712 0.00028309 -0.00014444
6.60596295 -0.57140023 -3.36651757
-0.00009180 -0.00131852 0.00088154
6.41169021 -19.98948559 8.31435096
-0.00049378 -0.00028838 -0.00059473
4.72310286 -19.86101158 5.58550345
-0.00110640 -0.00127116 0.00020361
12.00151778 13.49735775 -8.78701711
-0.00042892 -0.00006553 -0.00021390
9.80868247 14.47345952 -10.87506383
-0.00060493 0.00074433 -0.00046471
4.19370409 8.91054825 -10.35396498
0.00051184 -0.00094589 0.00052739
1.09860082 8.87222052 -9.75771136
0.00087598 0.00047310 0.00110076
-22.41474454 -8.60471536 11.35599944
-0.00072513 -0.00058868 0.00069217
-22.02471115 -8.73544622 14.39821633
0.00023058 -0.00041251 0.00083693
-3.10740526 1.95381447 7.08241954
-0.00074264 0.00134553 0.00073824
-0.95932544 3.43642284 8.46151508
0.00034038 -0.00112568 0.00049457
8.75548566 -11.35230397 22.97480153
0.00071449 -0.00039788 -0.00040179
6.24889415 -11.98422761 24.04406860
-0.00057937 0.00045015 0.00093672
25.30309738 0.94221913 4.13897501
-0.00055360 -0.00037470 0.00033894
24.85399954 3.59580757 3.17255163
-0.00032578 0.00037714 0.00014211
25.34925736 3.09871048 -9.95349932
0.00088569 0.00080858 0.00044350
24.65168705 1.38980026 -7.60833657
0.00079395 -0.00057498 -0.00069232
-9.25517384 -7.73667174 3.78944792
-0.00092519 0.00049329 0.00018627
-10.82045601 -10.35606750 4.22591824
0.00096051 0.00071935 -0.00176416
12.69633725 -6.29787944 13.52346241
-0.00097423 -0.00055526 0.00046486
12.34003481 -4.16807587 11.84514116
0.00020332 0.00161267 0.00028390