First atomset in PBE400 file s0022/md114.r
-1.18092962 -22.52783219 -8.33475957
-0.00022607 0.00034762 0.00009839
-5.66609163 16.56563720 -13.38054033
-0.00048419 -0.00019640 0.00006337
-19.07114486 17.49091864 26.59344985
0.00008904 -0.00015414 -0.00026419
-5.90352352 11.52855623 -9.41646868
0.00032856 -0.00008197 0.00034856
-19.60032082 0.44100289 -2.41925387
-0.00003197 -0.00007855 -0.00016183
-2.09511506 19.87261712 -10.63076935
0.00032868 0.00016946 0.00026298
-8.41328523 -2.63444193 11.54563267
0.00017938 -0.00015162 0.00040759
-9.16087679 -6.90104905 20.35413589
0.00021846 -0.00014051 0.00019457
5.39182757 5.74573270 -13.84429305
0.00014526 0.00031190 -0.00023578
8.07078002 7.10074176 -3.39422531
-0.00006022 0.00002961 -0.00001268
-14.88595633 8.55471230 5.72329362
0.00007772 0.00000289 0.00014578
16.74737256 9.89545136 -26.64763758
-0.00007126 0.00020900 -0.00011863
5.47640334 11.00937472 -5.18185169
-0.00007166 0.00015445 -0.00021527
12.65224964 -13.75001358 0.91393603
-0.00008473 0.00000924 -0.00021607
2.87974009 -10.37392804 4.93550473
-0.00003162 -0.00001057 -0.00003082
13.10329350 -8.10322062 -8.65397800
-0.00018741 -0.00039532 0.00069285
33.45470345 0.72928346 25.82336933
-0.00034797 0.00035425 -0.00046259
-1.30982798 -18.28820511 1.20712477
0.00001730 -0.00002623 -0.00000214
-22.97734024 9.69806736 -5.53530593
0.00012586 -0.00041495 -0.00025419
-9.64640621 -15.66866278 29.25158149
-0.00003489 -0.00022438 -0.00027152
-1.49876599 -16.43568011 -14.56974271
0.00009965 0.00025281 -0.00019268
-3.32233071 6.74702065 -4.08676699
0.00006592 0.00001673 -0.00015344
4.99989827 1.90681515 2.74381593
-0.00012734 -0.00003964 0.00012855
3.07254349 3.78649519 13.89104569
0.00012589 0.00041757 0.00019608
7.25651675 18.09346529 22.77087536
0.00029907 -0.00002685 0.00004285
-13.77644347 12.85221019 -14.46967042
-0.00017790 0.00004532 -0.00015981
22.43913374 -10.74213558 13.78866533
-0.00022732 -0.00029092 0.00000277
-10.72951240 17.94869894 3.62421052
-0.00014559 0.00009884 0.00005999
-3.88964726 7.97150170 4.50670931
-0.00000601 -0.00023861 -0.00008217
-17.47821314 -40.07088994 1.42765242
0.00011453 0.00023118 -0.00045767
17.40927327 -17.61805161 -12.30140569
-0.00008585 -0.00050779 -0.00002764
-6.80264694 -20.06910817 0.52905224
-0.00023961 0.00022688 -0.00032903
-16.07529298 -2.34080201 12.36709508
-0.00015244 -0.00002471 0.00018893
-0.21855989 -10.26810316 -1.42490062
0.00035808 0.00032487 0.00003380
-12.80600371 -2.27489834 -14.72161906
-0.00005099 0.00010934 0.00002861
2.28652223 10.27689668 10.17727376
-0.00011910 0.00015222 -0.00019777
25.41139038 -13.60442428 -22.33233037
-0.00008587 -0.00000339 -0.00008151
14.55143213 24.59580463 5.22456407
0.00039558 0.00030068 -0.00010526
-5.41647656 3.86537405 -7.83128479
0.00020973 -0.00015925 -0.00020414
19.92902199 21.73201428 2.92624172
0.00028384 0.00030305 -0.00008664
-0.19188526 -7.75101438 8.46010526
-0.00027282 -0.00003636 -0.00009497
-5.44895279 -6.05522077 5.21444100
0.00012959 0.00015200 0.00018306
-14.06364612 -24.33318652 -6.27471041
0.00005873 -0.00014501 0.00013991
3.64006726 -0.41935024 8.41959446
-0.00032663 0.00033160 0.00046508
7.71444800 -9.48769601 13.82514610
-0.00024772 0.00015842 -0.00009528
12.48731695 -16.98312132 -9.31762577
0.00012645 0.00020531 0.00006681
-1.49305911 -1.51801213 -3.74967887
0.00008010 -0.00004526 0.00022217
4.23830583 -6.17281455 12.84384376
0.00002476 -0.00013621 0.00021376
0.80053428 16.95291999 -6.88439239
0.00038309 0.00004822 0.00032141
-4.53641986 36.51567734 2.75627809
0.00012032 -0.00008954 0.00020250
14.93973104 11.72948921 -14.69511707
0.00009027 0.00028489 0.00002163
-0.30700495 1.99800053 9.56427486
0.00013796 0.00023410 -0.00006175
-28.25843822 -0.15391106 -14.37068414
0.00014671 -0.00009260 -0.00005767
-8.91086245 0.17320278 -7.55609692
0.00016950 -0.00011413 -0.00011494
18.44470950 -9.11060157 -27.64242904
-0.00030253 -0.00013209 0.00005136
-11.55344377 -2.64795544 -23.64525362
-0.00001448 0.00039513 -0.00024638
-22.88632967 -3.65934538 6.10020102
-0.00010130 -0.00038475 0.00024507
-11.18302531 4.99005869 21.60409510
0.00002680 -0.00045623 -0.00018059
8.46074297 -6.61528551 -17.65784170
0.00005469 0.00009437 0.00007881
17.01042871 -0.38498171 20.76228544
-0.00031873 0.00010884 -0.00027450
11.05483110 14.24812577 -0.16897533
-0.00011317 0.00025361 -0.00006741
-15.64568709 4.30780527 -7.60631228
-0.00003535 -0.00029782 -0.00004438
-21.56091453 -5.58650523 21.31357852
0.00009595 -0.00003216 0.00027375
9.90346130 -19.89734586 -14.05767251
0.00005219 0.00005070 -0.00006197
-2.60918892 -21.38351008 -8.13424483
-0.00083135 -0.00056835 -0.00109424
0.24123376 -21.47435355 -9.20594100
-0.00029935 0.00085691 -0.00059695
-5.07731643 16.79685389 -15.21168328
-0.00098974 -0.00112234 0.00053779
-6.77314967 15.10992356 -13.40559774
0.00000184 -0.00061603 0.00017482
-20.38451213 18.79866750 26.80740138
-0.00078359 0.00013384 0.00159917
-19.64651753 15.84823968 27.15828609
-0.00041977 0.00000696 0.00082417
-6.85778704 13.01260879 -8.64938285
-0.00014597 -0.00016250 0.00100190
-6.16115486 10.32707705 -8.02544076
-0.00010629 -0.00022355 -0.00012049
-18.35323209 -0.25709708 -3.55525243
-0.00026976 0.00079559 0.00016439
-20.62023538 -1.09506878 -2.03083967
-0.00127522 0.00059128 -0.00032733
-2.12661330 21.69818479 -10.28033542
-0.00062716 0.00034711 -0.00031091
-3.29114089 19.26091300 -11.93995144
-0.00104976 -0.00018943 -0.00050194
-10.07109528 -2.29215765 10.38381234
-0.00064445 0.00037298 0.00080643
-7.50302407 -4.31839964 11.07472400
0.00101479 0.00162133 0.00057865
-10.45383526 -7.03022195 19.03749695
-0.00097531 -0.00072017 0.00125261
-10.09225523 -7.31461297 21.92549045
-0.00073350 0.00040073 -0.00014761
5.21677370 7.41070647 -13.08140448
0.00014782 0.00022933 0.00018584
7.16494871 5.18745538 -13.20137274
-0.00026882 -0.00013354 -0.00011661
7.13983251 8.63977741 -4.16816478
0.00013084 -0.00051224 -0.00022659
9.92481577 7.60477681 -3.09075066
-0.00024808 -0.00033637 0.00107497
-15.97933594 7.79494281 6.88801351
0.00031818 -0.00004953 0.00027310
-13.17066486 7.76291115 5.74338606
-0.00003988 -0.00029509 -0.00084235
14.91617359 10.00470783 -26.35790000
-0.00076338 -0.00015000 0.00002117
17.59472104 11.67217313 -26.88706360
0.00038323 0.00046191 0.00073919
6.29873081 12.07907311 -6.41461988
0.00044738 0.00015428 -0.00078815
3.92456841 10.34168892 -6.03245048
0.00154122 -0.00046477 -0.00055269
11.48889064 -12.34720443 0.72771973
-0.00064427 0.00034804 -0.00080710
12.52274370 -15.23118446 -0.30500291
0.00042433 0.00033801 0.00098360
1.22489780 -9.85624332 5.65711513
0.00119190 -0.00047962 0.00027262
2.40540445 -11.46616420 3.51533399
-0.00015554 -0.00158316 -0.00029422
11.58871907 -8.73949655 -9.45650370
0.00086082 -0.00068831 -0.00058942
13.07092626 -6.27065113 -9.26231544
-0.00094428 -0.00048288 0.00046849
34.30420468 1.21688233 27.33490343
0.00036482 -0.00067907 -0.00143301
31.57397599 0.89081584 26.22661326
0.00013274 0.00083244 0.00022044
-2.27042502 -17.02989969 2.16994354
0.00064659 0.00029945 0.00131695
-0.59100339 -19.27976285 2.55609728
0.00071739 0.00065795 -0.00044465
-24.17018923 8.27890211 -5.16641633
0.00064027 -0.00086666 -0.00044796
-23.57783231 10.62241720 -7.04616751
0.00014312 -0.00154439 0.00000565
-9.43437011 -14.03260199 30.08419003
-0.00039587 0.00033062 0.00067411
-10.26103783 -15.35947817 27.46126545
0.00076934 -0.00111583 -0.00000331
-0.46770020 -14.99966815 -14.04537107
-0.00037321 -0.00027494 -0.00039772
-3.21293291 -16.49980213 -13.74316828
-0.00056420 -0.00054884 -0.00002756
-4.77382250 7.95119246 -3.83835945
0.00005266 0.00150838 -0.00017686
-2.87386933 5.68894930 -2.58263273
-0.00001365 -0.00001584 0.00069395
5.53976578 3.68403781 2.36983623
0.00015562 0.00017000 -0.00066170
4.62232926 1.17739492 1.09899889
0.00001947 -0.00071412 -0.00017527
2.81363858 5.58874395 13.92958350
0.00006910 -0.00006721 0.00003688
3.60478284 3.56143995 12.08834955
0.00060977 -0.00077128 0.00146708
6.08826836 17.85094015 24.36951261
0.00026514 0.00006585 -0.00038542
8.74570112 18.98166258 23.61951667
0.00091885 0.00047476 0.00122972
-14.28743550 11.59510691 -15.87511959
0.00006695 0.00018732 0.00024383
-14.52920059 14.40607735 -15.48389844
-0.00071771 0.00010634 -0.00087993
20.76303082 -11.09283775 14.38918941
-0.00062613 -0.00013734 -0.00004781
23.23819662 -9.53399561 15.00989155
-0.00042161 -0.00019197 -0.00018729
-10.58384175 18.94950152 2.04227601
0.00028150 -0.00079086 0.00021199
-9.02716952 17.33114821 4.20268523
-0.00077228 -0.00043347 -0.00051657
-3.10493569 7.58312982 6.09639500
-0.00041131 0.00045059 0.00157031
-5.69090978 7.77433831 5.05179056
0.00053233 -0.00063274 -0.00030659
-16.84270835 -40.02924103 -0.33860245
-0.00026233 0.00031073 0.00067772
-16.20795710 -39.22167747 2.53538319
0.00015389 -0.00024088 -0.00055975
15.58013732 -17.49141573 -12.35044939
0.00019237 0.00023095 0.00045829
17.77933498 -18.50030525 -10.58507304
0.00015937 0.00057335 -0.00075597
-6.88395691 -21.64385199 -0.43650249
0.00029560 0.00072922 -0.00079418
-5.12302960 -19.26871400 0.31881479
0.00063763 0.00032658 0.00090670
-17.09762972 -3.89243305 12.31611936
-0.00010021 -0.00059739 -0.00040128
-17.16488776 -1.16923632 11.25107489
-0.00005304 0.00029131 -0.00053430
1.10956890 -11.47326534 -0.51644236
-0.00038349 0.00030067 0.00016492
-0.28784559 -11.16999375 -3.02235112
0.00047463 -0.00079621 0.00033016
-13.94647230 -2.73128227 -13.29025255
0.00047211 -0.00013265 -0.00021918
-13.34040610 -3.40250130 -16.02576074
-0.00001151 0.00029906 0.00011257
2.79442427 11.27698628 8.62276017
0.00077823 -0.00046261 0.00085910
1.22528997 11.25450224 11.21135542
-0.00094522 0.00061470 -0.00078577
24.19257433 -15.00607603 -22.36801133
0.00142857 -0.00047154 -0.00037900
27.12392955 -14.74108865 -22.24722516
-0.00126060 -0.00002774 -0.00015897
14.56704381 26.34033823 4.55975291
0.00001220 -0.00079805 0.00053137
15.07186553 23.52371011 3.80960614
-0.00027521 -0.00000108 -0.00045245
-5.08744173 4.72778584 -6.23103999
0.00025182 0.00011119 0.00059860
-6.51065456 2.44024161 -7.57864628
0.00052048 -0.00052482 0.00025483
19.82089725 23.51095673 3.29979801
0.00037967 0.00020488 0.00038412
20.86925567 21.65769675 1.34391224
-0.00008083 -0.00145545 -0.00044249
-0.77421449 -6.25563838 7.52500680
-0.00023232 0.00021751 -0.00064181
-1.61464103 -8.57158805 9.40344966
0.00071455 0.00004752 0.00005320
-5.13310855 -4.45408052 4.24799126
-0.00021422 0.00041160 0.00010574
-4.80757284 -7.78488471 4.43644249
-0.00125665 0.00041102 -0.00019405
-14.95566735 -25.17147236 -7.60744618
-0.00020413 -0.00001282 0.00049861
-14.43860185 -22.45665975 -6.43535232
0.00045147 -0.00048835 0.00003826
2.16949708 0.88748721 8.41004430
0.00010543 -0.00016732 -0.00022463
4.62804347 -0.10447564 6.90210964
-0.00091161 -0.00066146 0.00017511
8.39566576 -9.98000898 12.20837909
-0.00018111 0.00071382 0.00048792
6.31170499 -8.44651012 13.59409829
-0.00002803 0.00096627 -0.00017139
10.78464834 -17.75292257 -8.80143508
0.00038266 0.00074777 0.00061497
13.70265934 -17.93916008 -8.42630918
0.00045348 -0.00059279 -0.00157690
-0.56971594 -3.01642889 -3.69820972
-0.00087826 0.00037788 -0.00037077
-1.28031876 -0.64269938 -5.26984454
-0.00125120 -0.00019428 0.00105802
3.10627882 -6.18098490 14.37808658
-0.00031307 -0.00062915 0.00055877
3.12522781 -6.35637998 11.43706018
-0.00120409 0.00016992 -0.00201782
1.23137375 17.72758896 -5.19190354
0.00050415 0.00055749 -0.00067842
-0.05207232 18.23905774 -8.04894599
0.00056567 -0.00017437 0.00070305
-4.07323019 34.78399901 3.23832071
0.00088671 0.00078836 -0.00024032
-3.74129052 36.51122390 1.06062914
-0.00015843 0.00048884 -0.00003183
15.71747271 11.13990372 -13.19409696
0.00037439 0.00025020 -0.00014469
13.22288000 12.24913648 -14.29760365
0.00092919 0.00072445 0.00061369
-1.82661991 0.99881400 9.45294894
-0.00046710 -0.00056313 -0.00028068
-0.72834350 3.95911287 9.32124571
-0.00043216 -0.00039974 -0.00046175
-29.33181300 0.77817715 -15.71934164
0.00049032 -0.00044421 -0.00057690
-29.77582641 -1.13734964 -13.63397734
0.00013456 -0.00106465 -0.00090164
-8.80648247 -1.14815112 -8.85887001
0.00126314 0.00031981 0.00018352
-10.73740808 -0.04236607 -7.02307206
0.00049464 0.00086604 -0.00022356
20.14192717 -7.93475738 -27.55944602
-0.00009727 0.00070806 -0.00157202
16.80173289 -8.12475484 -27.29263041
-0.00003937 0.00037991 -0.00041777
-11.97450698 -1.21798107 -22.45107504
-0.00059896 -0.00065106 -0.00037743
-10.09686268 -2.05434578 -24.57204671
-0.00018111 -0.00079543 0.00088543
-23.86606030 -2.13963137 5.84993460
0.00004999 -0.00004370 -0.00039585
-21.76943836 -2.96869479 7.51571388
0.00050487 -0.00024354 0.00009359
-12.28196721 4.01025379 22.67994325
-0.00042841 0.00013990 0.00013099
-9.51181351 4.44144129 22.17079432
0.00044499 -0.00076108 0.00015477
6.79352532 -6.30898557 -18.40951106
0.00015478 -0.00040880 -0.00037263
9.78357278 -5.98238813 -18.77446898
-0.00015401 -0.00071724 0.00029998
16.33634316 -0.48578117 19.00566634
-0.00107301 -0.00025335 0.00045072
18.79129651 -0.78795122 20.36118764
0.00036072 -0.00079654 0.00006339
9.65219503 15.48398996 -0.43513528
-0.00088739 -0.00038251 0.00115785
11.47088035 14.58521098 1.59353489
-0.00053857 -0.00076810 -0.00013788
-17.48608365 4.06497554 -7.97691763
0.00014222 -0.00041184 -0.00006850
-15.78170144 5.21070798 -6.00373707
0.00085281 0.00003449 0.00034705
-19.74897814 -5.67192523 21.68064107
0.00014811 0.00010020 -0.00035673
-22.00453589 -7.35572234 21.96947094
0.00018330 0.00101043 0.00092568
11.66441556 -19.38073955 -13.64696593
-0.00069164 -0.00116990 0.00020086
9.66604311 -21.72805110 -14.15646859
0.00011496 -0.00028676 -0.00045668