First atomset in PBE400 file s0026/md097.r
7.73979093 -16.02473444 -0.06521087
-0.00009358 -0.00007287 -0.00024316
14.34637106 15.64191272 -23.08710335
0.00029122 0.00023986 -0.00025193
4.05617173 -0.17782184 -3.31948910
0.00023722 -0.00022976 0.00028770
-8.57631032 20.45302582 8.14876513
-0.00005566 -0.00043690 0.00010010
-1.75246224 -3.59960101 -6.61810809
-0.00011122 -0.00027658 -0.00007225
15.60432583 -21.17503467 10.98463203
-0.00018345 -0.00033669 0.00019124
-1.42322740 -9.80672970 4.73413137
-0.00005696 0.00022974 -0.00010585
-5.52960227 -15.54872396 13.54100585
0.00007005 -0.00009845 -0.00023761
9.25960775 21.43922230 32.07921774
-0.00021348 -0.00017287 0.00004615
-7.93133427 15.48765000 8.95730112
0.00011198 -0.00008916 -0.00009535
4.73372770 6.49325000 -7.46747708
0.00002895 -0.00060157 0.00004577
-1.66062796 -3.50678230 7.33998364
-0.00007120 0.00012419 -0.00018842
8.83393184 0.76188753 -4.76280608
0.00013630 0.00018678 0.00002067
-16.05427403 -6.27435299 9.68848821
-0.00009179 0.00020760 0.00014715
-5.44343580 -10.69992421 -30.58409556
-0.00006045 -0.00015316 -0.00033302
19.90335475 -14.69138666 23.07846649
-0.00013392 -0.00001674 -0.00015005
-0.69019494 -8.43678803 -9.44360377
-0.00015142 -0.00006239 -0.00011247
-13.69153250 21.76926716 -8.87011892
0.00037238 0.00035113 0.00004135
-7.41680541 7.41313150 -3.01331418
0.00002454 0.00014410 0.00009795
-24.35629589 -5.92738013 -2.02984103
-0.00002606 -0.00005718 0.00028277
2.99588316 -6.34641027 -16.80789702
-0.00025665 -0.00016897 0.00000813
9.44931229 -10.12832451 6.95918923
0.00003802 -0.00033881 -0.00004308
10.97951894 7.48991956 -29.76265337
-0.00035286 0.00008211 0.00004569
0.89088745 6.93042278 23.81666448
-0.00017069 0.00011201 0.00011192
4.17240167 -6.41553542 -1.92808677
-0.00020655 0.00011879 0.00000411
3.68000271 -12.34564999 0.14653273
0.00030112 -0.00016493 -0.00007626
-9.59304763 -9.38342210 -10.04589527
-0.00007004 0.00016858 -0.00017366
4.24615381 10.83252419 -9.81666104
0.00011807 -0.00003248 0.00008746
-12.40916392 -16.09437035 5.14328364
0.00006390 0.00013295 -0.00050252
11.91499176 -13.61197231 -1.91081655
0.00003889 0.00034533 -0.00002482
-32.62135392 -10.71400020 4.55305282
-0.00013932 0.00021795 -0.00011695
5.54348978 6.21389165 -15.80047344
-0.00027584 -0.00005182 -0.00024577
4.55118394 -1.16355237 11.08244431
0.00017427 -0.00038010 -0.00019151
-2.66511893 -7.79679284 9.12780897
0.00036269 0.00026798 0.00028729
-9.67611314 -4.43286807 -7.78984255
0.00004605 0.00001143 0.00002024
-6.37576885 3.89781651 5.58259165
0.00014563 0.00005059 0.00005799
21.19685112 3.94091225 -9.28693780
-0.00016697 -0.00020493 0.00010142
5.72611485 -5.08654594 14.89340221
-0.00023929 0.00012772 0.00029958
18.40259794 -26.34594297 12.43328851
0.00017821 0.00018366 0.00024378
-21.52284352 12.19201020 -4.82213781
-0.00013693 0.00017613 0.00008210
2.27197685 4.43000574 -3.91618453
0.00033177 0.00018209 -0.00001232
-17.28904803 14.73465067 -20.20902902
-0.00000644 -0.00021122 0.00004128
10.62548723 2.94275592 1.98225980
-0.00000516 0.00010685 -0.00008683
6.76663149 3.30723702 -11.50537529
0.00003160 0.00011559 -0.00004032
-7.42815392 -0.28557063 -5.02790919
-0.00010334 -0.00027004 0.00012300
-4.43287452 -10.00676532 22.12010015
0.00009255 -0.00018541 -0.00004177
-16.09256726 14.95194450 -4.64292584
0.00013028 -0.00002200 0.00021505
9.18712215 -11.90920752 -9.60412573
0.00006864 -0.00017859 -0.00009660
-1.07674403 27.27552108 6.88972993
-0.00021267 0.00011026 0.00005306
-0.47116610 0.45719719 -12.59925122
-0.00008330 0.00040688 0.00004584
-8.19968958 20.32129072 3.01462689
-0.00009202 -0.00010714 0.00003518
-2.97856870 1.48272650 18.51947836
-0.00006170 -0.00028029 0.00043105
20.06297892 -2.16970353 -20.67568714
-0.00007535 0.00041494 0.00008564
-29.17456431 9.00334800 27.70911209
0.00024263 0.00021751 -0.00016685
2.21026462 11.70324488 8.49313594
-0.00019131 -0.00032307 -0.00025839
-20.28158215 3.73776463 3.95413605
0.00005499 -0.00013506 0.00023877
13.81979252 3.74831680 -7.25726656
0.00007448 0.00000243 -0.00006493
-10.92406036 -8.27812006 18.98967643
-0.00003587 -0.00021732 -0.00012201
11.32353720 28.91431139 -12.21504658
-0.00013302 0.00028232 -0.00003153
19.51757061 2.92508818 0.02056206
-0.00021796 0.00030120 0.00039706
14.91465189 0.79790361 0.01336237
-0.00001689 -0.00006654 0.00000777
9.18760579 -4.83705589 0.45369275
-0.00005509 -0.00022275 0.00007399
-25.73583070 31.72325209 -15.11810926
-0.00011028 0.00001586 0.00011380
7.53976681 -23.62665671 4.27346476
0.00039607 0.00021545 0.00006759
6.57934048 -14.49652455 0.14188170
0.00012314 0.00012253 0.00110213
8.93407412 -15.17145590 -1.27057570
-0.00061998 -0.00087256 0.00055374
14.09905721 14.42563585 -21.67207955
-0.00014001 0.00065413 0.00012546
13.90080892 17.34327703 -22.29438319
0.00018979 0.00024289 0.00015476
3.49496725 1.50639453 -3.63165235
0.00065564 -0.00004018 0.00049808
2.63899305 -1.25935803 -3.78776154
0.00055880 0.00062323 -0.00064463
-7.73218534 21.02514818 9.60647870
-0.00074313 0.00053869 -0.00043641
-8.61339813 18.55698717 8.37494423
-0.00012689 -0.00109721 -0.00022030
-0.58407412 -4.70879893 -7.65375584
0.00049882 0.00033041 -0.00033679
-1.02041777 -1.93521674 -6.61504084
0.00047562 -0.00044875 0.00015366
17.44996043 -21.28292404 11.41176293
0.00070108 -0.00105002 0.00004864
15.08587695 -19.43385549 11.02235369
-0.00016460 -0.00035738 0.00003282
-3.00372814 -10.73278141 4.32250007
-0.00095533 0.00012179 0.00029344
-1.07959214 -8.68409454 3.32615582
0.00046064 0.00081034 0.00011431
-5.09480952 -14.93406859 11.85333008
-0.00032438 -0.00010335 0.00010711
-4.96726082 -14.13737533 14.73850247
-0.00049942 0.00001911 -0.00041500
8.91705089 22.60854072 30.60137032
0.00090051 -0.00091120 0.00016437
11.14086244 21.26535276 32.01136812
0.00027834 -0.00010946 -0.00029803
-8.89858955 15.00106865 10.70923406
-0.00023744 -0.00004551 -0.00061866
-8.58383014 14.51913831 7.38528712
-0.00018060 0.00077508 0.00033592
4.30037612 7.99175593 -8.56728340
-0.00042119 0.00031610 -0.00057317
4.99780761 5.20722021 -8.81647875
-0.00057931 0.00088272 0.00019059
-2.18298528 -5.22372477 7.91998358
0.00068974 0.00083267 0.00048156
-1.08075729 -2.38368892 8.66534238
-0.00016950 0.00086756 -0.00037817
7.05882108 0.28948910 -4.57712939
-0.00003324 0.00007201 0.00025888
8.89032373 2.64765594 -4.90678828
-0.00051971 -0.00056938 -0.00005837
-15.11628941 -4.80311109 8.98528162
0.00016074 0.00023710 -0.00133908
-15.09596913 -7.79260599 9.07503803
0.00096059 0.00028054 -0.00067389
-5.35827418 -10.72466605 -28.80435083
-0.00013544 0.00103758 0.00010626
-3.96167784 -9.72209774 -31.19100320
-0.00047297 0.00045863 0.00048615
19.94441600 -12.86921816 22.46880652
-0.00015247 -0.00061903 -0.00042814
21.57297368 -15.29907626 23.28385652
-0.00007192 -0.00017512 0.00014118
0.98585106 -9.32701066 -9.67965770
0.00072318 0.00123177 0.00035737
-1.26140951 -8.16234108 -11.15864646
0.00046991 0.00022834 0.00031212
-13.52679249 23.03346491 -10.14571944
0.00043858 0.00038838 -0.00014888
-13.50020411 22.66126254 -7.21673098
-0.00040274 -0.00089669 -0.00022021
-7.70464777 5.75722243 -3.78704044
0.00022612 -0.00037421 -0.00133185
-5.68495862 7.20426760 -2.10950988
0.00010950 -0.00029014 -0.00082346
-24.89824299 -4.55640086 -0.74245565
-0.00002106 0.00096119 -0.00134508
-25.00627192 -5.15508351 -3.71317040
0.00023225 0.00061685 -0.00046794
1.74974437 -5.00238679 -16.96448150
0.00022106 -0.00049630 -0.00081057
4.00568253 -5.94701183 -15.30591827
0.00117666 -0.00038168 0.00069176
9.78038652 -11.92598704 7.22346067
-0.00031816 -0.00025590 -0.00035189
8.67913876 -9.98729398 5.19775456
-0.00025264 0.00046764 -0.00029928
9.18474818 7.17088786 -29.60305120
-0.00025542 0.00001234 0.00018234
11.22826991 8.65601015 -28.31412318
-0.00029988 -0.00045841 -0.00045241
2.00024253 8.40762294 23.63605650
0.00000052 -0.00068766 0.00091271
1.56347750 5.87010399 22.34310896
0.00054941 -0.00006275 0.00147218
2.30132569 -6.58871197 -1.94501744
-0.00039386 -0.00007821 -0.00001782
4.76561080 -5.19682620 -0.63169914
0.00026265 0.00002826 0.00027988
4.57092936 -10.87924118 0.86523297
-0.00008663 0.00046518 -0.00098603
3.31272767 -12.29242743 -1.66844987
-0.00017147 0.00023851 -0.00130041
-9.60331038 -7.79427164 -9.02649303
-0.00085733 0.00014272 0.00052540
-8.30507269 -10.35014822 -9.14630399
-0.00042546 -0.00044743 -0.00069543
3.72539392 10.86169067 -11.57536991
-0.00074541 0.00005239 0.00049545
6.12515596 11.35729164 -9.84111756
-0.00057345 -0.00007649 -0.00018037
-12.21751237 -16.73344357 6.98212723
0.00102511 -0.00121968 0.00032089
-12.55703948 -17.76439889 4.21903002
-0.00065098 0.00046967 -0.00026767
13.63640944 -14.24173896 -2.16921331
0.00057637 0.00088272 0.00022663
12.14768634 -11.91108154 -2.24221846
0.00049272 0.00030011 -0.00069389
-30.95213956 -11.54265354 4.71599265
-0.00086174 -0.00001855 0.00085659
-33.88310545 -11.75675539 5.31417495
0.00062513 0.00099668 0.00065111
4.42010002 5.40196731 -17.00761207
-0.00026611 -0.00058673 0.00053582
7.05471623 6.49973736 -16.55462016
0.00002904 0.00034175 -0.00093079
6.08860676 -1.64198653 10.12554373
-0.00032073 -0.00053391 -0.00026632
4.70647139 -2.14132318 12.68841737
-0.00035022 -0.00007331 -0.00090995
-2.30088654 -8.82556144 7.77476220
-0.00029341 0.00032951 0.00010849
-4.42296829 -7.93988335 9.54743815
0.00013757 -0.00076957 -0.00059774
-10.18573285 -5.70497775 -6.44000684
0.00047025 -0.00018423 -0.00003917
-11.21409946 -3.47221308 -8.15831281
0.00129496 -0.00103753 -0.00084262
-4.46365583 3.68071837 5.98509433
0.00005462 -0.00021986 -0.00018974
-7.11626879 3.38280774 7.14902131
0.00166224 0.00084411 0.00073345
20.67324454 3.39419404 -7.60210255
0.00020901 -0.00118412 0.00050939
20.42910543 5.54056219 -9.62512629
0.00135727 0.00014621 -0.00029347
6.38185476 -6.07445951 13.44683470
0.00009591 -0.00033801 -0.00048841
7.35713985 -3.96734474 14.98927037
0.00025412 -0.00010681 0.00051411
16.98156107 -25.49962732 13.20051068
-0.00020581 0.00002537 0.00096047
18.75469689 -27.92790615 13.34028962
0.00106968 0.00019706 -0.00014415
-21.99728639 11.24013931 -6.37306942
-0.00004600 0.00054746 0.00030351
-19.87409803 13.08877084 -5.41930860
-0.00050086 -0.00053129 0.00035978
2.72282928 5.34920570 -5.64448195
0.00063482 -0.00043093 -0.00058366
0.67470111 3.57858681 -4.14541837
-0.00031823 0.00002493 -0.00038430
-17.97115880 15.61343329 -18.78396854
0.00044717 -0.00028013 -0.00016472
-16.23622924 15.85796188 -21.07146818
0.00003056 -0.00061048 -0.00098615
9.40210055 3.98811953 0.99162541
-0.00073430 0.00071469 0.00009408
12.04296272 2.43947660 0.79413871
-0.00008989 -0.00030467 0.00042567
6.05525323 1.49408378 -11.66648948
0.00006366 0.00180927 -0.00101796
6.47093239 3.99806102 -13.14761556
-0.00073343 -0.00061444 -0.00041392
-8.23976795 1.08037813 -5.98007075
0.00048259 0.00051504 -0.00072033
-8.17598068 -1.87887325 -5.47949381
0.00066470 0.00075823 -0.00039045
-5.94598630 -9.61986394 23.10771942
0.00006583 -0.00000657 0.00098647
-3.86917235 -8.27485739 21.86107133
-0.00052586 0.00009454 -0.00008932
-16.88398290 15.96615288 -6.13470548
0.00019799 -0.00041732 0.00010381
-17.33113110 15.46335753 -3.34182501
-0.00001458 -0.00079085 -0.00041305
9.61463121 -12.86957436 -8.12548327
-0.00002033 -0.00022373 0.00038685
10.73834930 -10.83217881 -9.63310172
-0.00001670 0.00033593 0.00008601
-1.18992041 29.06605806 7.63990781
0.00129441 -0.00020118 -0.00021673
-0.82078513 25.88342460 8.28440470
-0.00046068 0.00067368 0.00039831
1.38279315 0.20917297 -12.56540049
-0.00000267 0.00046993 0.00078988
-0.81814531 1.82764795 -11.26619981
0.00052395 -0.00062546 0.00027681
-8.61097516 20.27947818 4.91414626
0.00019254 -0.00080701 -0.00001238
-6.25939863 20.47571627 3.14999069
0.00013247 -0.00010629 0.00099220
-4.61625017 0.55350788 18.34347653
0.00113183 0.00004337 -0.00027801
-2.91987802 1.97451410 20.26221887
0.00006496 -0.00036562 0.00046100
20.16292996 -0.28139043 -20.88459725
0.00075408 -0.00093598 -0.00021255
21.05952401 -2.52447549 -18.99734135
0.00081147 -0.00015418 -0.00102552
-29.59382109 7.25997641 28.26947516
0.00045387 -0.00006157 -0.00117538
-28.38771647 9.01823857 25.87517853
-0.00045798 0.00033061 -0.00036371
2.44379492 11.26682445 6.73879607
-0.00066461 -0.00000543 0.00079113
2.48473487 13.57661729 8.14319070
-0.00036528 0.00062857 0.00086271
-21.90154787 3.70711445 4.90410207
0.00012451 0.00076181 -0.00016645
-20.34558703 4.86509435 2.44805759
-0.00035281 -0.00128936 -0.00061116
12.69809120 5.23423753 -7.11831574
-0.00027370 0.00007694 0.00064312
14.75559043 3.60303772 -8.88737372
-0.00074542 0.00029475 -0.00045559
-10.47906852 -8.43847479 20.70339429
-0.00044253 -0.00007855 -0.00007003
-12.77965444 -8.37756479 19.07939630
-0.00090952 -0.00014955 0.00010669
10.67101992 30.40300799 -11.34145722
-0.00074680 -0.00016087 0.00075886
9.78088057 27.87463480 -12.07188252
0.00024457 0.00035770 0.00003372
17.68611230 2.12585424 0.06126225
0.00075981 0.00026416 0.00011726
19.49384689 4.19904858 1.27799135
-0.00105068 0.00012262 -0.00021690
14.93675614 -0.54162482 1.61566764
0.00011115 0.00041408 0.00015408
15.17291300 -0.58252562 -1.20687115
-0.00053945 0.00100188 0.00129113
9.50659541 -3.83795148 -1.09944386
-0.00017278 -0.00023316 0.00072017
9.08931752 -3.51022452 1.75193079
-0.00012995 0.00028112 0.00027635
-24.35050921 33.06838329 -15.13956183
-0.00054798 0.00048401 0.00012636
-26.70001685 32.09090388 -16.66083878
0.00070829 -0.00006470 0.00013351
5.88786138 -22.78753316 4.13957485
-0.00117364 -0.00015541 -0.00065054
8.82667541 -22.55889306 3.42953879
0.00001384 -0.00030486 0.00085830