First atomset in PBE400 file s0016/md041.r
-11.34876813 1.95447729 -9.85880969
-0.00013774 -0.00026894 0.00009061
-13.25938341 -3.32091052 -4.44966738
0.00009754 0.00009900 0.00013596
-2.70574717 15.62484457 18.10917227
0.00014773 0.00029835 0.00012778
14.77978192 16.59734636 9.86846626
0.00033922 0.00033562 -0.00011187
8.00734257 21.66742698 -0.04943763
-0.00007267 0.00026357 0.00034503
-4.90793457 23.72052360 -7.39353335
0.00010918 0.00021099 0.00042841
-11.75027804 19.15909595 -16.27687998
0.00008838 0.00018155 -0.00040438
7.63911678 13.15269260 -8.28754448
-0.00018373 -0.00012944 -0.00006133
6.43093482 -2.95601456 11.48111880
0.00008976 0.00028548 -0.00003025
14.03510320 -11.62012166 14.90620170
-0.00005537 0.00015662 0.00011133
-4.95254242 -9.97945569 9.70670082
-0.00021289 -0.00000319 -0.00003112
15.34889053 6.27036481 -10.74858833
0.00024571 -0.00017888 0.00010853
0.09613434 -24.21604266 -0.98306602
-0.00008372 0.00006658 0.00004675
3.72483340 -25.77833725 1.97106824
-0.00023299 -0.00002810 0.00003239
-4.18506359 -22.92013126 7.53081530
-0.00014630 -0.00002240 0.00038678
14.37745273 0.49350377 3.48004561
0.00010203 0.00000807 -0.00019212
0.79046239 -2.54421673 10.54763278
0.00010645 -0.00013424 -0.00030829
7.14262192 7.93495495 1.94061164
-0.00011224 0.00047686 0.00000992
-7.89370516 -3.10074436 13.86612633
0.00018813 0.00032686 -0.00004835
-17.55786329 2.04161267 -17.14594536
0.00008782 0.00005826 0.00011444
3.90950442 9.55558922 -14.81682548
0.00026599 -0.00004450 -0.00033060
2.49542498 18.32685918 -5.30939838
0.00014256 0.00024368 0.00027493
3.19580682 -12.29291502 3.45745116
0.00007739 0.00007655 -0.00029522
-1.88780254 -5.72740340 6.49651222
0.00015643 -0.00034224 0.00008875
0.07390002 -6.65241712 13.87664511
-0.00006467 0.00007866 0.00026199
30.04751083 5.27035716 14.43263873
-0.00031275 -0.00047057 0.00020098
1.50396423 -17.32644397 19.93409704
0.00023459 0.00003256 0.00008256
-7.24223734 -6.39443688 -0.59624883
-0.00020301 -0.00003758 -0.00004806
-5.10421313 5.39732509 8.70415558
0.00010386 -0.00015458 -0.00000398
-23.76192768 8.40640838 -9.67488677
-0.00024838 -0.00022040 -0.00017315
-10.23126129 9.01359861 -18.74772847
-0.00027609 0.00011689 -0.00020228
6.86184999 -5.30976747 -7.38000928
0.00017809 -0.00001495 -0.00020207
2.40683773 -7.29341596 4.44269658
-0.00010644 0.00029306 0.00013931
-16.67753556 -7.25191636 8.13626532
-0.00014844 -0.00007590 -0.00048622
2.73959766 -0.08161893 17.86696330
0.00016971 0.00004123 -0.00040352
-2.36415618 14.78961060 1.53955239
-0.00021382 0.00017298 0.00006647
-7.25506277 4.52085723 -4.01102901
0.00014177 -0.00003620 -0.00058855
2.03236437 15.00221131 -1.45172738
-0.00004925 0.00008700 -0.00033371
3.08605462 -11.16452643 -10.28961101
-0.00042371 0.00032230 -0.00007044
-5.38971329 -13.60446820 5.98190833
0.00004634 -0.00005840 -0.00030993
-4.17437116 -3.12036363 -2.80629524
0.00007598 -0.00039336 0.00007763
-16.64839340 2.73760375 18.82130636
0.00026943 0.00011467 0.00015967
-1.40963474 9.98108448 2.67190064
-0.00017100 -0.00001576 -0.00009656
10.80898244 10.07453985 -0.35800734
-0.00015487 -0.00000491 -0.00013211
-21.83278425 1.38462135 8.06927035
-0.00012821 -0.00003908 0.00005744
9.88769398 13.22106316 -12.43997120
-0.00032840 0.00001630 0.00018450
9.00589544 15.07130012 1.78527581
-0.00027237 -0.00023762 -0.00028621
26.38940580 -12.19227434 -4.07173162
-0.00005973 0.00010220 0.00059380
13.12717875 4.84983247 -21.84217893
-0.00016872 -0.00011565 -0.00025369
18.61544244 -13.75993023 -8.90070977
0.00004837 -0.00011524 0.00007822
-16.09303051 9.16562764 -5.19798061
0.00006203 0.00009139 -0.00007924
-23.39959464 5.98614839 -14.41232681
0.00003024 0.00001799 0.00005562
-3.26463416 2.83495256 -21.78763866
0.00029112 -0.00022289 0.00021718
7.69479733 6.46643972 7.52426293
-0.00022531 -0.00049530 -0.00013600
-9.77135870 -7.09182300 -5.17542662
0.00052859 -0.00024266 -0.00024120
11.87963148 -14.80914537 9.18884046
-0.00021562 -0.00031869 0.00001311
13.95054182 9.08400263 -4.12120971
-0.00017439 -0.00002234 0.00031977
-11.36891155 1.22884945 -5.02587991
0.00039258 -0.00018668 -0.00008982
12.13427219 -27.48159647 -21.44545485
0.00051428 -0.00010907 0.00006508
-24.28677452 3.44963693 -7.95274039
0.00022936 0.00009053 0.00016740
-5.23785915 -11.71361746 -3.76487268
-0.00002361 0.00011443 0.00000131
-12.55530245 1.22648680 8.54391329
0.00001453 -0.00016759 0.00005934
-3.08634228 6.87587589 -1.08864016
0.00026342 -0.00006774 0.00065068
4.53919062 4.26522741 0.49153618
-0.00022350 0.00002855 -0.00016316
-10.21764805 3.39444904 -9.99236491
0.00049281 0.00066031 0.00071901
-12.15181092 1.57492376 -11.44716244
0.00048409 0.00049790 -0.00095840
-12.00558404 -4.75434261 -4.48345950
-0.00094586 0.00002717 -0.00022961
-12.30607274 -1.67464478 -4.55806944
0.00022414 -0.00016586 0.00004140
-2.96238432 17.22232441 19.23625177
0.00057902 -0.00016694 -0.00025490
-2.27273911 16.52066577 16.57977560
-0.00022489 0.00067474 -0.00073693
16.15801901 15.64907638 9.12947076
0.00006379 0.00016545 -0.00055091
13.87571421 17.64393366 8.45746955
0.00006218 0.00023787 -0.00025172
8.24362267 21.28697704 -1.83062489
0.00063701 0.00058796 0.00002660
9.55325483 20.74417128 0.75044114
-0.00054724 -0.00096613 -0.00010126
-6.05486833 22.39747775 -7.74439458
-0.00104575 -0.00137267 0.00044085
-5.99843335 25.03477046 -6.50178261
-0.00043060 0.00124312 -0.00060198
-13.16459169 18.46477459 -15.40188191
-0.00008770 0.00102203 0.00054121
-12.06314747 18.88847045 -18.09323832
-0.00085112 -0.00009631 0.00060125
7.96134465 11.87190607 -6.90516920
0.00033917 -0.00000064 -0.00043588
7.43298668 14.93297454 -7.80995077
0.00108039 -0.00037163 0.00139848
4.65971447 -2.64832984 11.08911554
0.00067961 0.00051584 0.00009417
6.57957957 -3.61757951 13.28830382
-0.00178206 -0.00019905 -0.00058342
13.35035678 -13.18095889 15.47771860
-0.00033169 -0.00074889 -0.00072300
15.85912455 -11.88610622 14.56017808
0.00039571 0.00050795 -0.00054712
-5.20726106 -10.91266346 11.28717953
-0.00042922 0.00027445 -0.00015526
-5.20374495 -11.37244437 8.28785612
0.00057203 -0.00024154 -0.00031024
16.73733189 7.26471478 -10.14394804
0.00042609 0.00045233 -0.00096047
14.26806737 7.32696761 -11.89535024
0.00025548 0.00015488 0.00034749
0.81966388 -23.75382721 -2.80787623
0.00016310 0.00043204 0.00004763
1.75816868 -24.80517382 -0.08719596
0.00033468 0.00109677 -0.00013529
3.17360270 -27.42107396 2.46960465
-0.00050814 -0.00012064 0.00070556
5.50436855 -25.75383453 1.33681828
0.00082568 0.00068232 0.00026560
-5.55076514 -23.66077235 6.64991324
0.00085356 -0.00004710 0.00068265
-3.45109990 -24.40373615 8.40176835
-0.00097351 -0.00065009 -0.00044994
14.32573062 2.26358792 2.64383355
0.00043951 0.00079026 0.00005601
12.96768729 0.38626881 4.66625761
-0.00010595 -0.00007644 -0.00062646
1.03039927 -0.81538744 9.62977348
0.00023185 -0.00027215 -0.00015498
0.08475222 -3.86964611 9.33853700
0.00051552 0.00014442 0.00001972
7.75772788 7.51481183 3.55227135
-0.00039925 -0.00094423 -0.00026084
6.18448185 6.39562290 1.45008730
-0.00010676 -0.00023029 -0.00043649
-7.99429683 -4.33628927 12.34007224
-0.00038112 0.00040945 -0.00045233
-9.43407464 -1.83738457 13.76241659
-0.00098923 0.00034796 0.00036148
-17.00924627 3.88709882 -16.70455232
0.00023472 -0.00060637 0.00002017
-17.34606757 2.05275783 -19.02038162
0.00076378 -0.00005879 0.00037740
3.79966555 10.33839547 -16.47876502
-0.00131577 0.00008294 0.00088335
2.57104960 8.13273932 -14.80007383
0.00002317 -0.00043384 0.00081716
1.65595735 17.46523862 -6.94533063
-0.00095781 0.00033631 -0.00012607
2.42194023 20.17293970 -5.55553670
-0.00025535 0.00033123 0.00002426
4.57161477 -13.20688236 2.47892505
0.00032162 -0.00108926 -0.00047578
1.52027494 -13.01613469 2.96067085
0.00042379 -0.00001636 -0.00038125
-0.46646724 -6.71530865 5.95766885
0.00053125 -0.00020176 0.00039540
-2.92175118 -6.92214175 7.54548658
0.00031012 0.00057592 0.00010330
1.17639021 -8.09881903 13.45259837
-0.00002948 0.00013940 0.00004410
0.45778382 -5.12469883 12.71531579
-0.00007558 0.00075296 0.00045204
30.62126060 6.69313158 15.29751229
-0.00020737 0.00074891 -0.00023003
31.46066581 4.20381336 13.80261078
-0.00010209 -0.00019143 -0.00113553
1.69827033 -15.55262400 19.21302538
-0.00020512 0.00113395 0.00100102
1.16452165 -18.52217045 18.58449680
-0.00147693 0.00042778 0.00047970
-8.43118399 -6.53411953 -1.97519105
0.00001001 -0.00000816 -0.00086365
-6.05842181 -5.07805453 -1.23412551
-0.00047094 0.00001740 0.00024214
-4.89459887 3.65296394 8.41067409
0.00036179 -0.00078481 -0.00108116
-6.45859318 5.51323320 9.97920350
-0.00071623 -0.00018888 0.00010684
-22.04306504 9.19366336 -9.36413610
-0.00002602 0.00136586 0.00078728
-23.55662209 7.70765530 -11.33731290
0.00020037 -0.00033591 0.00024527
-8.41736847 9.69595358 -18.72267211
0.00067929 -0.00014581 0.00046990
-10.83394897 9.60126585 -20.55796785
-0.00011508 0.00055242 0.00002887
8.20799701 -4.40518486 -6.37968389
0.00145177 0.00047401 0.00046570
5.32937495 -5.43331719 -6.27415665
0.00021613 -0.00070423 0.00000272
2.68595330 -9.11899837 3.68695618
-0.00037116 -0.00015305 0.00053188
3.66026342 -7.14137544 5.87137990
-0.00079298 -0.00033458 -0.00169567
-16.99468981 -6.06935839 9.54008064
0.00060002 0.00042511 -0.00016062
-15.67250240 -8.70037917 8.75551933
-0.00029217 -0.00073699 0.00007910
4.55345175 0.57724116 18.06013083
0.00039838 0.00043806 0.00000553
1.79887405 1.17182657 16.93652316
0.00060584 -0.00053362 -0.00048075
-3.80951442 15.08682535 0.32067765
-0.00080580 0.00022864 -0.00029160
-2.63992696 16.11781797 2.85632219
-0.00029645 0.00077379 -0.00028186
-8.21084270 6.15109371 -4.36477093
0.00085707 -0.00037010 -0.00043609
-5.69676761 5.13639564 -3.27159681
0.00022247 0.00012246 -0.00058368
2.36580050 16.72391568 -2.36995987
-0.00034960 0.00137033 -0.00013244
0.59456315 15.23251761 -0.34254200
-0.00041512 -0.00057353 0.00031886
4.82148905 -10.62909780 -9.77454556
-0.00046257 -0.00048120 -0.00053828
3.15423426 -11.64089341 -12.05348077
0.00027117 -0.00088493 0.00069631
-5.17998451 -15.21106564 7.10600581
0.00080205 0.00043076 -0.00029291
-4.25933853 -13.86968735 4.73968827
0.00088673 -0.00010294 0.00093618
-2.63386093 -2.31731008 -1.94063530
0.00028893 -0.00086879 0.00081882
-4.50135253 -1.96998799 -4.24123424
0.00034036 -0.00024276 -0.00024085
-16.40051117 3.86893843 17.39922885
-0.00002217 -0.00048801 0.00093114
-14.94778199 2.01343516 19.24651258
0.00050980 0.00093636 -0.00064179
-1.83747507 8.93720277 1.19953058
0.00124051 0.00024987 -0.00071846
-2.04569715 11.72452670 2.36888514
-0.00048215 0.00020960 -0.00029886
9.58775053 8.78313630 0.37901152
0.00054998 -0.00048734 -0.00030622
10.17411955 11.74569761 0.12607895
-0.00029711 -0.00001192 0.00048175
-20.17888024 1.37142557 7.16235195
-0.00003850 0.00024883 0.00051505
-23.17128801 0.80787691 6.98026727
-0.00017723 0.00007392 0.00059032
11.76118864 13.90029060 -12.11510810
-0.00061148 -0.00039219 -0.00016268
9.04352269 13.24246611 -10.69439173
-0.00101899 -0.00064759 -0.00072913
7.33482323 15.64473267 2.17522974
-0.00023533 0.00025209 -0.00050943
9.43037780 16.28962679 0.41407877
0.00081127 0.00054286 -0.00010282
25.48914890 -10.90677634 -2.95335234
0.00105902 -0.00044351 0.00052854
25.78733740 -11.83640131 -5.83262192
0.00078417 -0.00096850 0.00056520
14.27998890 6.07196115 -21.18580276
-0.00010716 0.00021549 0.00077138
13.37835619 4.87681919 -23.62160352
0.00017832 -0.00095088 -0.00087775
18.99067285 -13.45457090 -7.07508600
-0.00049707 -0.00058681 0.00112066
20.32309124 -13.57249948 -9.78020400
0.00014934 -0.00107617 0.00036330
-17.69917968 9.84908615 -4.32318320
0.00054065 -0.00059223 0.00012881
-14.70669966 9.03347896 -3.86301409
0.00021526 -0.00021541 -0.00006375
-22.55421470 4.34304129 -14.67142400
-0.00041475 0.00048149 -0.00000041
-25.22789810 5.57529669 -14.65413971
0.00155661 -0.00049173 0.00041441
-3.69229362 2.14953515 -20.08161515
-0.00029142 -0.00066589 0.00039540
-2.26869593 1.51559506 -22.68954202
-0.00074316 0.00002648 0.00067665
9.34750774 6.63271862 8.35717112
-0.00018297 0.00009179 0.00031657
6.56623913 7.78884550 8.21635828
-0.00240988 -0.00010750 0.00032014
-8.78859699 -6.23609473 -6.47862871
0.00066389 -0.00067943 0.00056263
-10.11017226 -8.74612766 -6.17322775
-0.00017689 0.00070462 -0.00006477
11.08536635 -13.36214211 10.10100133
-0.00119721 -0.00095130 0.00139708
12.20626776 -14.40223185 7.45101425
0.00070026 0.00018197 -0.00067586
12.87852548 9.78866337 -2.69155879
0.00098061 -0.00042374 0.00006377
15.30745703 10.40407662 -4.14298369
-0.00084948 -0.00054841 -0.00007952
-11.33573322 1.58712482 -6.85477469
-0.00030907 0.00046561 -0.00058565
-10.20324193 2.26460591 -4.16834139
0.00021450 0.00048055 0.00033137
13.08336903 -25.78553943 -21.24687302
-0.00149504 -0.00036498 -0.00012910
13.13656546 -28.86555762 -22.20125716
0.00007909 0.00090758 0.00044244
-25.53660551 2.14822249 -8.42870089
-0.00041737 0.00077474 0.00121555
-23.21689122 3.61047119 -9.53991834
0.00033709 -0.00062774 -0.00102525
-4.33789887 -10.28514509 -4.45789056
-0.00010623 0.00026557 -0.00071865
-4.24409243 -12.48947710 -2.46300472
-0.00009238 0.00098152 -0.00021259
-14.22401301 1.10311654 7.76798948
-0.00108569 0.00061646 -0.00073612
-12.02134326 -0.51385128 8.44493227
0.00028287 0.00007926 0.00040265
-1.51079372 6.71088431 -2.17784617
-0.00044807 -0.00033256 0.00023634
-3.03787652 5.53870007 0.09397687
0.00011002 0.00028886 0.00072360
5.02578011 4.00442490 -1.29505536
-0.00047343 -0.00089098 0.00040224
2.73688331 4.18380313 0.50869189
-0.00060600 0.00025572 0.00026314