First atomset in PBE400 file s0026/md092.r
8.45162794 -14.30213203 -0.66580773
0.00003790 -0.00030734 0.00004961
11.89577250 16.91163069 -21.05868926
0.00003244 0.00004175 -0.00017981
-0.08335358 -2.43515302 -2.49153330
-0.00013633 -0.00024420 0.00001241
-9.38238136 22.66616816 6.82379128
0.00022622 0.00044950 -0.00019309
-1.98875902 -2.25944334 -7.31079374
-0.00001177 0.00003780 0.00023102
15.55243079 -18.49325113 10.39478467
-0.00016297 -0.00021440 0.00033499
-0.87545535 -13.22209317 7.72053304
-0.00017859 -0.00036307 0.00014250
-5.42098037 -15.73768960 15.54857176
0.00011557 0.00022995 -0.00035077
9.24301407 22.44843871 29.87385653
-0.00013915 -0.00027766 0.00021543
-7.49575652 13.83980323 8.81427042
0.00021246 0.00034234 -0.00044840
3.01056548 7.10375649 -9.63272327
-0.00004570 0.00018905 -0.00014474
0.55704509 -4.73212707 7.46169942
0.00029714 -0.00001865 -0.00009870
6.96722120 -0.54326934 -5.13846578
0.00002607 0.00016029 -0.00012493
-12.18136490 -6.56012743 9.96755092
-0.00002974 -0.00010613 0.00005430
-3.70889850 -10.97215263 -30.82026865
-0.00040068 -0.00010274 0.00003324
24.09435930 -12.57563745 21.85019116
0.00016618 0.00002188 -0.00027513
-1.60786183 -6.83499750 -9.80232567
0.00046487 0.00003199 0.00012273
-13.55700342 21.51599918 -9.48037862
-0.00025211 0.00000352 -0.00014587
-7.77196918 10.73248316 -0.61337478
-0.00031360 -0.00036345 0.00023120
-27.03061473 -5.24204153 -0.43759182
0.00014602 0.00030737 0.00014848
5.07642417 -7.15716341 -15.71893776
0.00022365 -0.00000112 -0.00013199
9.43182244 -11.45849502 3.56845200
-0.00007215 -0.00011947 0.00006486
7.31964536 4.49770477 -26.76877920
0.00018555 0.00002705 -0.00020008
1.07760428 3.60730135 23.27347091
-0.00002741 -0.00013874 -0.00007565
4.76727330 -4.42017279 -2.17962735
0.00041315 0.00010730 0.00003688
4.67733843 -12.88125271 1.89483540
0.00013228 0.00006821 0.00041290
-8.57677028 -10.68788674 -9.57434126
-0.00011991 0.00011787 0.00019757
5.03657721 12.02360366 -11.20520894
-0.00011369 0.00013231 -0.00004385
-11.35550758 -15.25482596 6.77885907
-0.00012597 0.00002208 0.00010889
11.20910933 -11.09512803 -3.26035056
0.00019300 -0.00018412 -0.00032610
-30.80543178 -13.61989516 4.34159129
0.00013230 0.00019458 0.00017106
5.80705982 5.50753539 -17.12269830
0.00006886 -0.00008008 0.00028657
5.82072255 -1.16512719 10.91453096
-0.00001691 0.00027289 -0.00003399
-2.74921187 -8.46294873 9.18401819
-0.00004845 -0.00001029 -0.00000601
-10.37943551 -6.26264834 -8.50902478
-0.00013485 -0.00003510 -0.00033714
-5.07645292 1.29728395 5.14357496
0.00004208 0.00002486 -0.00022199
16.82492697 6.18204490 -3.27333584
0.00024772 -0.00019298 -0.00039272
3.12366139 -6.93799342 13.08292566
-0.00011931 -0.00020752 0.00021810
14.37938199 -23.11826125 12.10051057
-0.00054765 -0.00007209 0.00005756
-18.64744075 10.86669954 -5.25442739
-0.00038619 0.00031770 0.00004482
2.08310169 6.02690271 -4.51675186
-0.00011621 0.00014563 -0.00029496
-18.39875861 15.73537835 -21.73784974
-0.00046148 -0.00045412 -0.00028984
10.43023612 5.29118302 2.73549623
-0.00030685 0.00035944 0.00020222
6.31637986 3.72372159 -12.23570942
-0.00008851 0.00026586 0.00001004
-8.09870919 -1.76774077 -1.07645242
0.00036884 0.00039840 -0.00003903
-3.58033192 -10.29004357 21.59745720
0.00012177 -0.00010756 0.00024851
-17.63010989 16.04616427 -6.09080250
0.00005659 0.00017174 0.00012673
10.12362098 -12.97344337 -9.31563730
-0.00014520 0.00015109 -0.00001575
-1.44712068 26.49848014 7.89644941
-0.00027898 -0.00004437 -0.00020182
0.44979807 -0.57401620 -11.50733059
0.00007807 -0.00026390 0.00025684
-7.29835125 18.55662742 4.81143528
0.00010287 -0.00027935 0.00024037
-7.22430174 -2.51795144 17.30219574
0.00006378 -0.00017824 0.00017979
20.84260474 -2.92717819 -19.60709234
0.00049767 0.00034737 0.00009966
-25.29927972 7.91103538 25.92870488
-0.00017585 -0.00020755 -0.00006034
4.42130877 10.47500549 7.76728510
0.00006259 -0.00011497 0.00011955
-21.12126410 2.84361377 4.36578184
0.00007317 -0.00018955 0.00000554
12.11170898 6.44329415 -6.25046382
-0.00011591 -0.00016313 -0.00000208
-12.92852474 -5.70553242 19.24971507
0.00053579 0.00042370 0.00060664
10.66095929 29.82011333 -12.08553458
-0.00007177 -0.00008383 -0.00004019
19.85585092 2.01857341 -1.99016321
-0.00024133 -0.00010737 -0.00002947
15.63687275 4.60878948 2.14404102
-0.00034253 0.00041919 0.00017042
10.62614440 -2.42716594 -0.28915169
-0.00005984 -0.00002126 0.00025990
-25.39530815 30.26880076 -12.34885384
0.00003109 -0.00003421 -0.00036554
7.23341079 -22.77474206 2.01111484
0.00019571 0.00039631 0.00008932
6.77139061 -13.74472788 -0.14988986
-0.00069295 0.00025239 -0.00053246
9.40819911 -13.22636038 -1.95659399
0.00082624 0.00037166 0.00067230
11.04220717 15.59956648 -19.85640187
0.00065115 0.00045617 -0.00055825
13.67735759 16.79318935 -20.68669273
-0.00064491 0.00011816 0.00020940
-0.43809542 -0.72291542 -1.81747744
-0.00064686 0.00184631 -0.00032060
-0.65865749 -2.37040706 -4.41187672
0.00040835 -0.00015435 -0.00038112
-8.68968658 22.53420035 8.54133618
0.00013784 -0.00130571 0.00054981
-8.75956165 21.11860563 6.08470908
0.00023205 0.00036132 -0.00007869
-2.08873715 -3.79417259 -8.30616410
-0.00024887 0.00014663 -0.00016570
-3.78166039 -2.01531829 -6.62015458
0.00018853 -0.00047374 0.00078103
16.90747693 -17.58029955 11.10545102
0.00085136 -0.00168844 -0.00029239
14.06875112 -17.30367628 10.86093336
0.00016075 -0.00122844 0.00009613
-1.17960257 -14.16599689 6.17256081
-0.00045012 0.00003944 -0.00039376
0.98891637 -13.13255219 7.85728442
-0.00050000 0.00033487 -0.00094637
-4.44883444 -16.21914105 13.94105157
-0.00127387 -0.00081206 -0.00004085
-4.83220560 -13.95736143 15.69191077
-0.00044024 0.00094844 0.00003578
8.72856618 23.07109703 28.08988887
-0.00008134 -0.00011007 0.00016085
11.09928992 21.88076440 29.80555646
0.00032221 -0.00128406 -0.00024356
-7.84489424 13.19238359 10.60070004
0.00042803 -0.00028953 -0.00033133
-7.92897973 12.33229074 7.70208208
-0.00057492 -0.00024235 -0.00089842
3.56053485 8.84418248 -10.10797643
-0.00068801 0.00069791 -0.00028684
4.44835004 6.09599764 -10.36737723
-0.00056350 0.00000297 -0.00048039
-0.45519486 -6.22968837 8.29292975
-0.00139291 -0.00015361 -0.00068359
0.45249800 -3.30934093 8.67978106
0.00045830 -0.00103455 -0.00002095
5.31240185 -0.98504328 -5.86386875
-0.00119473 -0.00052222 0.00020376
6.86238823 0.93488290 -4.00087059
0.00092923 -0.00009996 0.00074118
-10.43482524 -6.92401616 9.66492656
-0.00004860 0.00116571 0.00077986
-12.96926330 -8.30595767 9.58874383
0.00120088 0.00064622 0.00071297
-3.72611735 -10.48762651 -29.03241314
-0.00009603 0.00096372 0.00009604
-2.71409759 -9.63859613 -31.78444931
-0.00116859 0.00007514 0.00060601
22.41020224 -11.56415413 21.66680657
-0.00054381 0.00019385 0.00130168
25.36958818 -12.13848962 20.63513371
-0.00039468 -0.00029501 0.00021183
0.26713722 -6.90965868 -9.91222532
-0.00018962 -0.00025892 -0.00015419
-2.04644093 -6.99146672 -11.65549365
0.00104291 -0.00004110 -0.00004875
-12.10634541 22.31993889 -10.39498210
0.00025290 0.00075408 0.00069467
-14.09624119 22.45960904 -7.90050524
-0.00002048 -0.00022003 -0.00026865
-7.01533296 9.17152369 -1.13540789
-0.00031362 -0.00089347 0.00009598
-7.96824967 10.55345230 1.25145366
-0.00014591 0.00080032 -0.00069467
-26.85214397 -4.54731358 1.28882874
-0.00007188 -0.00070831 -0.00125216
-25.92430333 -4.22852672 -1.52855913
0.00031114 0.00148483 0.00050028
3.46319099 -6.30549710 -16.24680166
-0.00030089 -0.00015638 -0.00013495
6.38744587 -5.85241299 -16.02794641
0.00039912 0.00018255 -0.00005415
10.81864477 -12.30787246 4.20837830
0.00095662 -0.00050108 -0.00004969
9.28894122 -12.50142873 2.08276874
0.00051449 0.00021570 -0.00058403
5.62476077 5.23554645 -27.21889812
-0.00039339 -0.00009437 -0.00061470
8.06632150 5.72630198 -25.61318962
-0.00035749 -0.00011261 0.00083309
2.07108649 4.29434539 21.81426680
0.00024776 0.00125096 -0.00063375
-0.47945718 3.23359085 22.47282357
0.00022800 0.00041520 0.00012402
2.93308186 -3.85933791 -2.23459808
-0.00036751 0.00001939 -0.00074597
5.90064679 -2.97329043 -2.32164970
0.00093415 -0.00012984 -0.00013003
5.35111889 -11.16793791 2.24947584
0.00044559 0.00064229 0.00035428
2.99992796 -12.63498908 1.03271294
-0.00013181 0.00009871 -0.00015263
-9.02687230 -8.76270514 -9.26498426
-0.00024822 -0.00051578 -0.00063607
-7.00338716 -11.04448533 -8.61196758
0.00023375 -0.00088568 -0.00063460
4.83722362 11.67963592 -13.10558367
0.00095326 0.00029856 0.00082068
6.78833842 11.88991577 -10.81587346
0.00083161 -0.00006618 0.00060356
-12.32724436 -15.63023551 8.37676748
0.00032442 -0.00046939 -0.00021473
-12.31137342 -16.28414863 5.46803880
-0.00055463 -0.00027676 0.00000640
13.05421732 -11.34986452 -2.79138757
-0.00071101 0.00001699 -0.00025974
10.82840383 -9.27992564 -3.20000355
-0.00051413 -0.00029112 -0.00045309
-29.23152474 -14.28823214 3.58472405
0.00043339 0.00077445 0.00037980
-31.56731948 -14.88375252 5.69163304
-0.00084346 0.00034541 -0.00036118
4.49055049 4.43946434 -17.98431136
0.00062862 -0.00143396 0.00039896
6.96417201 5.83085348 -18.46612082
0.00024694 -0.00001372 -0.00049019
6.79235629 -1.40358223 9.20852491
0.00027283 -0.00044660 -0.00019403
7.12883335 -1.56200160 12.15918508
-0.00050336 0.00038127 0.00016012
-2.14611279 -10.09980769 8.27758102
-0.00000438 0.00086898 0.00020748
-4.55869707 -8.63714253 9.15676979
0.00096738 -0.00027543 -0.00003769
-11.24010539 -6.22954533 -6.78432869
-0.00022364 0.00012288 -0.00088662
-11.73190782 -5.53341615 -9.51955091
0.00006867 -0.00042185 0.00127401
-4.10881609 2.01578742 6.61742146
-0.00072156 -0.00102939 -0.00001654
-6.69873693 0.51719708 5.82010619
0.00090074 -0.00077620 -0.00037117
15.13949833 5.79942081 -3.97467611
0.00039534 -0.00102051 -0.00084971
17.58468612 6.69902428 -4.76521487
0.00047642 0.00053709 -0.00129076
3.75104345 -8.76447851 12.83444350
-0.00055017 -0.00079914 0.00094440
3.47483107 -6.06742645 11.56189043
-0.00008557 0.00002355 -0.00047252
14.93463683 -21.42233482 11.65424232
0.00014841 0.00028866 -0.00116478
15.44023016 -23.59096165 13.64086020
0.00010806 0.00032854 -0.00008866
-18.37957280 12.53987154 -5.87788931
0.00081212 0.00038643 -0.00025253
-18.96179683 9.86163024 -6.81121454
0.00000145 -0.00076492 0.00038509
2.31291829 6.16137313 -6.44096456
0.00076652 0.00017160 -0.00017297
0.93043316 7.42080724 -4.10570345
-0.00110608 0.00023725 0.00081594
-16.72428697 16.21526204 -21.21643931
0.00036982 -0.00020119 -0.00052957
-18.89602146 16.84864428 -23.21552483
0.00060875 -0.00007768 -0.00044602
9.97105398 6.54362837 1.49962583
-0.00095724 -0.00007495 0.00048586
12.25740495 4.85472270 2.20991525
-0.00046925 0.00025516 -0.00047111
6.08925290 1.86866428 -12.41979697
0.00101816 -0.00012238 -0.00049329
6.12174967 4.22192448 -14.03624946
0.00044421 0.00000191 -0.00023280
-9.92644674 -1.87466154 -0.56363180
-0.00071095 -0.00011290 0.00052770
-7.23188293 -3.33709340 -0.58127306
0.00019535 -0.00005604 0.00127401
-5.05272804 -11.04311266 22.62339233
-0.00014249 -0.00138503 0.00018340
-3.54231829 -8.50452414 22.19766606
-0.00044170 0.00074652 -0.00017228
-18.14013743 16.71529494 -7.69699237
0.00086102 -0.00024234 -0.00006468
-18.14207273 17.25221486 -4.77098755
0.00061307 -0.00077047 0.00034608
10.38625246 -13.76397693 -7.54957745
0.00045334 0.00087339 -0.00024560
11.83855664 -12.22018315 -9.52848544
0.00010268 0.00001590 -0.00025096
-2.10922394 27.86810864 9.01837145
0.00027066 -0.00012407 0.00041908
-0.84271824 25.18755433 9.07698853
0.00084952 0.00009269 -0.00075549
2.25988149 -0.79791907 -11.39409326
-0.00011075 -0.00090735 -0.00043428
-0.34177854 -0.11995992 -9.83931205
0.00105192 -0.00096721 -0.00073444
-7.04567226 16.94807754 5.78023167
0.00074991 -0.00105523 -0.00011478
-5.49056563 19.15101454 4.40287657
0.00021794 0.00011360 0.00049056
-8.43025642 -3.79740241 16.86816717
-0.00070390 -0.00135513 0.00022493
-7.63667533 -2.04109079 19.01866767
-0.00057844 -0.00001446 -0.00004080
20.29579773 -1.04041127 -19.38253004
0.00023209 0.00002420 -0.00009722
22.27014812 -3.25121949 -18.47338504
0.00046982 0.00084207 -0.00059768
-25.30083107 6.16277496 25.71602924
0.00047798 0.00037046 0.00007945
-24.61038003 9.00438718 24.61916021
-0.00020892 -0.00014001 -0.00014280
5.18029267 8.80497148 7.57854533
-0.00064841 -0.00109563 -0.00057744
4.80884782 11.44200116 6.15117277
-0.00096445 0.00098616 -0.00054709
-22.62651398 2.94047421 5.37658000
0.00024805 -0.00035885 0.00017497
-21.85100402 3.51266682 2.84925228
-0.00021675 0.00015802 0.00060833
10.77745208 5.39263135 -5.47191094
-0.00054504 0.00027999 -0.00064201
12.01506040 6.10183545 -8.06403929
-0.00010008 -0.00060206 0.00032456
-12.96639973 -4.59030428 20.93575804
0.00066763 0.00037704 0.00078268
-14.50830303 -5.24678679 18.48194609
-0.00024825 -0.00164429 0.00039177
10.09437766 31.23992127 -11.00377383
0.00008670 0.00036944 0.00019582
9.17780897 28.58953734 -12.00109829
-0.00058628 0.00083730 0.00014372
18.49850991 0.75837956 -2.12179929
0.00009889 -0.00007447 0.00027445
19.22755077 3.34443845 -2.91218905
-0.00040352 0.00125471 -0.00045495
16.61375861 3.75107074 3.50723185
0.00028042 -0.00025545 -0.00011534
16.63900430 4.07092044 0.59271834
0.00020707 -0.00010202 0.00039262
10.98744098 -3.68483764 1.10136251
0.00018249 0.00097946 -0.00034778
9.07787708 -1.55799937 0.18137505
0.00009273 -0.00056839 -0.00012333
-23.72985564 29.76936723 -11.80725986
-0.00051816 0.00140215 -0.00055070
-24.99803657 31.60858487 -13.48497640
-0.00051690 0.00020269 0.00048034
5.87705607 -22.45250378 3.17438049
-0.00015531 -0.00110343 0.00037446
8.21823922 -21.30187202 2.02229613
-0.00044063 -0.00081570 0.00054634