First atomset in PBE400 file s0022/md060.r
5.28700142 -26.41203618 5.84419273
-0.00014499 -0.00032251 0.00020967
4.32450518 6.88618001 -12.54526769
0.00007586 0.00016188 0.00004606
-12.81290804 12.35795724 26.07093097
0.00029195 0.00001104 -0.00021850
-9.40441300 2.68806393 0.43658962
0.00028461 0.00043023 -0.00015936
-7.52146708 -2.22057370 0.88544726
0.00038582 -0.00025069 0.00000726
-6.14239839 13.37420057 -6.49259053
-0.00004724 0.00008157 0.00030098
-2.19209984 -7.45840042 18.73812822
-0.00023929 -0.00000636 0.00007584
-13.81124453 4.92399901 5.80534184
0.00015660 0.00012476 -0.00011355
8.14015658 9.51248050 -11.51190702
-0.00007280 0.00002931 -0.00018276
10.01661598 0.06458604 2.74813110
-0.00008486 0.00039010 -0.00028595
-9.88671235 9.98443791 6.19729219
-0.00007915 -0.00013302 0.00025930
16.22806973 6.91063572 -31.97765864
-0.00041371 0.00030573 -0.00001371
5.42620620 13.68973087 -4.22675099
0.00029568 0.00010360 0.00014976
6.46767579 -20.86004178 9.47775763
0.00043455 -0.00024940 -0.00003421
1.28266781 -10.25178046 12.06956776
0.00015624 -0.00010722 -0.00005115
21.94162578 -6.57480314 -0.00892864
0.00005367 -0.00036005 -0.00004868
31.67043461 -4.20813229 17.23129969
0.00024002 -0.00000714 0.00036239
-2.79200636 -11.32641211 0.99047664
-0.00002354 -0.00029567 -0.00017728
-17.59082948 10.27187868 -0.17853275
-0.00021065 -0.00025282 -0.00018116
-8.53999021 -16.93251027 19.88062825
-0.00013161 -0.00000604 0.00000091
-4.07455571 -9.83293880 -11.45793824
-0.00005184 -0.00039226 0.00020854
-2.75111343 -0.86695126 -2.46253364
-0.00031191 -0.00008804 -0.00001892
-2.14639697 3.08354398 0.97936893
-0.00001106 0.00007678 -0.00046417
11.86027477 3.53570995 12.53857504
-0.00010705 -0.00000308 -0.00014860
14.42879959 13.16890466 22.01677524
0.00018667 0.00008464 -0.00023520
-11.58440345 16.33456653 -17.80266856
-0.00008872 0.00014738 -0.00004344
13.02306683 -7.79663507 15.98145359
-0.00029127 0.00036024 -0.00026539
-4.28897144 16.80197544 7.30286664
-0.00019459 0.00009313 0.00003859
-17.30986156 8.27242286 5.67678411
0.00021136 0.00027861 -0.00035943
-17.82603251 -22.42820426 0.35590388
-0.00009462 0.00039140 -0.00010233
18.72870062 -11.57580356 -17.77879459
0.00014744 0.00011063 0.00012880
-5.03892626 -21.71083149 -10.35451736
-0.00014276 -0.00038781 0.00021448
-21.59903167 -6.98595317 5.52354717
0.00004340 0.00012785 0.00000798
-1.00073813 -5.64818451 -9.68036855
-0.00001967 0.00013275 0.00011987
-15.96106250 4.93265535 -2.82410522
-0.00001187 -0.00009975 0.00021333
0.86334682 12.13467449 16.97957274
0.00008811 -0.00024121 0.00018316
22.07990977 -0.91098627 -19.63781094
-0.00030667 -0.00004698 0.00035062
7.16834786 18.49135921 11.23213022
-0.00026470 -0.00015368 -0.00010825
-10.10161041 15.34013435 -12.64419673
-0.00002763 -0.00031656 -0.00002111
15.35000421 20.09966206 6.02304735
0.00008714 -0.00000210 0.00003981
1.86831013 -11.97422776 3.16434465
0.00011627 -0.00025335 -0.00017415
10.50937157 -14.51954364 -3.09887334
-0.00005365 0.00027936 0.00022432
-13.82005882 -11.49515806 -6.87619009
-0.00001723 0.00009017 0.00012319
-1.56060137 0.14372298 9.11731094
-0.00027988 0.00014031 0.00035580
1.44616081 -17.71338564 -0.47562951
-0.00021010 -0.00020923 -0.00017359
2.55325120 -2.34838780 -11.97807441
-0.00004588 0.00016907 0.00002260
4.22014797 -6.38437855 -0.39307177
0.00008550 -0.00025919 -0.00000082
3.92391271 -0.10477944 15.93422494
0.00029415 0.00004753 -0.00000115
-4.21498616 9.67606278 -3.54514226
-0.00004542 -0.00014375 -0.00001114
-8.89803064 33.61325184 11.41442293
-0.00007700 -0.00012482 0.00021024
14.92068552 5.44994656 -18.85125876
-0.00002440 -0.00015694 0.00034918
0.08460400 7.55835674 -4.83401219
0.00019130 -0.00019396 -0.00036926
-22.80638066 9.48711982 -15.44200411
-0.00003416 0.00039100 -0.00015619
-4.43786760 -2.40957111 -7.11657532
0.00021076 0.00015399 0.00008833
14.34767411 -2.77116322 -12.20660723
0.00022035 -0.00026308 -0.00008834
-2.67416732 5.68796800 -17.72261862
-0.00013619 0.00026645 -0.00001328
-15.16274698 -5.54386271 2.56169613
0.00035010 0.00007637 -0.00003328
-16.89964024 -9.85512407 10.08921401
-0.00022401 0.00021314 -0.00030000
13.17159550 -2.51425030 -7.20123557
-0.00021465 -0.00038231 0.00023988
11.28316754 -0.44999397 8.20614136
0.00006717 -0.00001371 -0.00001617
11.66435887 17.64905416 -1.36340367
-0.00000866 -0.00002969 -0.00046014
-7.35462133 2.08826886 -15.31503296
-0.00019605 0.00017451 0.00004919
-21.06502369 -2.08950687 21.10990240
0.00048462 0.00016594 -0.00000649
1.71205250 -19.13804376 -9.12054413
0.00007237 0.00022559 0.00004838
6.49278135 -27.17016306 4.51481459
-0.00057602 -0.00067534 -0.00065733
3.98087968 -25.66143512 4.88890054
0.00091379 -0.00051377 0.00119032
3.59461918 5.76355259 -11.04409073
-0.00014408 0.00013779 0.00044380
2.90170494 7.91084620 -13.12772670
-0.00063497 -0.00050546 0.00091525
-12.53828624 13.98860347 26.90352228
-0.00077399 0.00142052 0.00131624
-14.57233567 12.31470586 25.73888704
-0.00036964 0.00085131 -0.00078451
-11.20706030 2.55176455 0.78074010
-0.00015844 0.00103684 -0.00034375
-9.20367588 3.44562963 -1.26862886
-0.00072116 -0.00052715 0.00013706
-7.57686771 -0.38985306 0.41477973
0.00029678 0.00052200 -0.00051489
-9.13392599 -2.79129034 0.27917788
-0.00009598 -0.00011441 -0.00083742
-4.41125132 14.59764036 -5.84779501
-0.00113321 -0.00011496 -0.00029371
-5.67218286 11.71043604 -5.54370353
0.00078632 0.00067364 -0.00054702
-1.76432534 -6.97320284 20.53508615
-0.00043704 0.00088917 -0.00144560
-1.59134033 -6.08091771 17.65628315
0.00009598 0.00020335 0.00084498
-14.33430788 4.24110521 7.51548052
0.00081142 -0.00057928 0.00001042
-11.98204267 5.15457201 5.97918068
0.00055251 0.00115130 -0.00029693
6.46356339 8.65787711 -11.46008535
-0.00013863 -0.00036192 -0.00121169
8.93591981 8.33539146 -12.59724594
0.00014574 -0.00018428 -0.00021721
8.21990488 0.08447588 2.16440024
0.00116549 0.00002365 0.00039427
9.90134344 1.67079591 3.68846009
0.00052615 -0.00011922 -0.00015858
-9.20245838 8.31535776 5.40962847
0.00041614 0.00047324 0.00005842
-11.44744839 10.40358175 5.23105428
0.00031859 -0.00083844 -0.00029091
17.23858353 5.39694118 -32.48131340
-0.00022230 -0.00084306 0.00035423
15.41719753 6.42824344 -30.37511197
0.00042107 -0.00075447 -0.00071897
3.80935965 13.15608381 -5.25587791
-0.00038172 0.00070290 -0.00025421
7.01217043 13.44844586 -5.33418187
0.00062267 -0.00085951 -0.00088570
5.41654819 -21.74480428 8.14476061
0.00041136 -0.00041029 -0.00063631
5.42535923 -19.55859796 10.17603830
-0.00029582 -0.00004823 -0.00037392
2.78069030 -9.94015335 10.88707089
0.00056661 -0.00026948 -0.00031475
0.13568061 -11.46814964 11.29841373
-0.00033961 0.00066385 0.00047789
21.15416513 -8.30734764 0.42311270
0.00013015 0.00017302 0.00014765
23.74882649 -6.78273202 0.06553329
0.00002236 0.00095044 0.00048156
31.20706706 -4.88104050 15.55739608
-0.00038678 -0.00030359 0.00015924
30.65408447 -2.69145089 17.40413218
0.00110585 -0.00069576 0.00006986
-1.03304142 -11.50191272 1.51618961
0.00016474 0.00073286 -0.00094440
-3.77538422 -11.47278538 2.55543226
-0.00080080 0.00027491 -0.00026093
-17.60052809 8.59621870 -1.12165466
0.00057744 -0.00010811 0.00015937
-18.35075027 11.43772023 -1.55933860
0.00012368 -0.00038691 -0.00037833
-9.88027916 -15.70492388 20.24862776
-0.00087735 -0.00080274 -0.00027919
-6.88330500 -15.88948125 20.19987070
-0.00000362 0.00005253 -0.00029280
-5.01868627 -9.99609314 -9.83596821
-0.00057845 0.00047198 -0.00042369
-4.79820447 -11.23817624 -12.47406247
-0.00055203 0.00010962 0.00044712
-3.49630224 -2.03087952 -1.31346043
0.00045057 -0.00089191 0.00017906
-0.90921052 -1.49659000 -2.39022120
-0.00026701 -0.00066879 0.00112817
-2.12044548 1.80028717 2.37835765
0.00082341 0.00040157 0.00097351
-2.57842926 2.03593785 -0.53412367
-0.00002940 -0.00031796 0.00072335
12.81141744 2.27075032 13.44934352
0.00020418 -0.00005395 0.00081837
13.17668927 4.81479909 12.57348777
0.00059785 0.00083859 0.00082053
16.09070316 12.54088804 21.46466774
0.00000841 0.00060581 -0.00019314
13.53244568 11.75619951 22.91645742
-0.00000644 -0.00108984 0.00016501
-11.35308198 15.14181720 -16.30007550
-0.00008681 -0.00052645 0.00060357
-10.49331161 17.93724157 -17.35558547
-0.00107320 0.00013188 -0.00021188
13.21533564 -6.06258605 16.24266037
-0.00007646 0.00031806 -0.00080796
14.76699184 -8.77509335 16.53030855
-0.00027046 0.00010927 -0.00059190
-4.64994806 15.91073601 8.91042404
0.00043627 0.00022639 -0.00118524
-5.60130028 18.08225780 6.88331035
0.00044538 0.00053628 0.00021511
-15.96257151 6.97981406 5.69648980
0.00009371 -0.00112503 0.00100121
-18.42952652 7.79888538 7.05258723
-0.00082798 0.00022036 -0.00076925
-16.84254175 -21.16485518 -0.66098469
-0.00018056 -0.00093320 0.00011637
-19.25305746 -21.28696285 0.63881681
-0.00042443 0.00013313 -0.00056376
17.02695925 -12.32979493 -17.71815726
0.00018959 -0.00007813 0.00001817
18.59968485 -9.83889755 -17.16840090
-0.00034190 -0.00012983 0.00026318
-5.28876152 -23.12159851 -9.09776123
0.00035313 0.00020462 0.00068567
-3.34317719 -22.35994642 -11.12039778
-0.00022908 0.00045931 -0.00023719
-20.81382498 -6.26227516 7.02409227
0.00083212 -0.00063046 -0.00027210
-23.28679759 -6.82990612 6.29632095
-0.00099441 0.00035933 -0.00059021
-0.49130791 -7.30817142 -10.12841559
0.00024943 -0.00100358 0.00050953
-2.78517790 -5.47822455 -10.12042047
-0.00042865 -0.00006043 -0.00006417
-17.06409863 4.79493044 -4.05239719
0.00053834 0.00031925 0.00044095
-14.70002758 6.25495632 -3.30633500
-0.00023669 0.00016861 0.00055620
0.78137658 12.63288201 15.17052798
-0.00097509 0.00069129 -0.00060257
0.05626076 13.58259013 17.83347808
-0.00064602 -0.00035959 0.00074943
21.33153917 -2.63298734 -19.79999926
0.00007645 0.00016825 -0.00021452
22.23016645 -0.79113432 -17.79291613
-0.00008243 -0.00029453 0.00020900
6.78271717 16.86583430 10.57183446
-0.00024825 0.00007555 0.00098531
8.06535554 19.37475922 9.84052117
0.00005797 0.00006953 -0.00051587
-10.52560975 15.44662379 -10.87708349
-0.00003809 -0.00059543 0.00008450
-9.09676036 13.78808527 -12.73310157
0.00070016 0.00014313 0.00029615
15.48532909 20.55631853 4.20263626
0.00032039 -0.00083783 0.00017095
15.37276230 21.44116419 7.25590128
0.00149362 0.00022774 0.00009319
3.72857959 -12.23276029 2.34616431
0.00037363 0.00004903 0.00015102
1.99239747 -10.25665159 4.03046724
-0.00131949 -0.00060960 0.00090648
9.72558580 -13.51927783 -1.74213634
0.00030075 -0.00017076 -0.00063448
10.35173760 -13.45834199 -4.58612143
-0.00001243 0.00082964 -0.00034907
-12.57970324 -10.08516219 -7.03016663
0.00021132 -0.00036450 0.00093147
-14.10241399 -12.37597355 -8.40270890
-0.00002541 0.00066001 0.00057837
-0.70171421 1.73536652 9.04958811
0.00021598 -0.00024192 -0.00009111
-0.05760364 -0.86205989 9.68808120
-0.00003494 -0.00084116 0.00097248
0.00554395 -18.58608530 0.44814312
-0.00132325 0.00024658 -0.00022755
1.89945693 -16.24728466 0.60219526
-0.00014682 -0.00060841 -0.00054951
1.20367369 -3.51457402 -11.45299907
0.00023345 0.00072364 0.00035873
3.89954570 -3.41550574 -12.56770373
0.00002715 -0.00034432 -0.00011861
5.43510814 -6.84541843 1.11773031
-0.00070160 0.00073347 -0.00039777
4.90621151 -7.06597468 -1.88870712
-0.00055807 -0.00056327 0.00047337
3.47857503 -1.25614235 14.55007509
0.00008123 0.00013599 -0.00036636
3.33038774 -0.91543785 17.47669285
-0.00051758 -0.00089646 0.00061364
-3.75679617 10.23497770 -1.81525128
-0.00027851 0.00027640 -0.00038307
-2.51650596 8.81739433 -4.25772552
0.00027131 -0.00067916 -0.00041537
-9.59571034 33.10879802 9.77994002
-0.00086908 0.00000005 0.00064592
-8.63561417 32.02409996 12.30139201
0.00083216 -0.00102321 0.00001021
15.83651022 4.25594710 -17.75959786
-0.00016768 0.00113544 -0.00076170
14.78892440 4.55448368 -20.53040792
-0.00001153 -0.00033043 0.00015040
0.56858975 9.26153029 -5.61869596
0.00033954 -0.00041762 -0.00015484
0.66799930 7.28070750 -3.12740077
-0.00053925 -0.00125044 0.00077000
-24.07720705 8.25204149 -15.89641267
0.00025351 0.00045696 -0.00010045
-22.49652089 10.38919462 -17.05083528
-0.00049342 0.00017311 0.00040237
-3.97314675 -1.58704995 -5.49429246
-0.00024872 0.00014826 0.00078384
-6.30458001 -2.48753173 -6.86741664
0.00060031 0.00054775 -0.00003086
14.20857191 -4.66221863 -12.32227453
0.00119875 -0.00032413 -0.00024738
12.85614205 -2.15797352 -13.05376843
-0.00043635 -0.00101090 -0.00121967
-3.04068967 5.40703974 -19.38973999
-0.00013400 0.00032375 0.00092527
-4.09492800 5.28846684 -16.62603370
0.00011036 0.00054835 -0.00023439
-13.90347267 -5.80818272 1.06757453
0.00013157 0.00080507 0.00038425
-14.05353584 -6.08955275 3.95609539
-0.00017745 0.00073744 0.00032870
-16.43682085 -9.68763802 8.30250955
0.00024466 0.00164393 0.00004372
-16.21602317 -11.54753898 10.81174835
0.00042504 -0.00085640 0.00012692
13.14801908 -2.69601458 -9.06737684
-0.00027344 0.00101649 -0.00117645
11.40563298 -2.84184712 -6.79123874
-0.00044614 0.00083419 0.00017476
10.04864516 0.79862820 8.72168727
0.00029347 -0.00010688 -0.00016520
11.06763445 -0.85884269 6.50253041
0.00004768 0.00035333 0.00010077
10.70036461 17.41980023 -2.88215471
-0.00063693 0.00032175 0.00088831
12.63032136 15.94767344 -0.96878125
-0.00065481 -0.00005329 -0.00026308
-8.88942489 1.16872782 -15.28730990
0.00003019 -0.00041931 -0.00000534
-6.53995218 2.29182515 -13.64856956
-0.00023494 0.00073893 0.00008995
-20.60221501 -3.57295036 22.10745416
0.00102024 0.00061112 -0.00021866
-19.94919300 -0.89884095 22.09012952
0.00034564 -0.00081468 0.00090283
1.66483394 -20.89406283 -8.55809050
0.00048277 -0.00021664 0.00008584
0.80952795 -18.14841865 -7.73709752
-0.00111138 -0.00087337 0.00032637