First atomset in PBE400 file s0005/md018.r
19.37242759 -10.84562121 2.48457229
-0.00052711 -0.00018933 0.00000323
5.36736901 -4.78826548 4.18784346
-0.00015856 0.00000896 0.00016953
-0.10387123 -9.52451980 -11.67582145
-0.00003879 0.00018982 0.00012566
7.36823839 5.00440658 -2.14844586
0.00006187 0.00008077 0.00015318
4.21438786 8.30141890 2.41714460
-0.00019419 0.00000468 0.00021074
19.50562185 4.31740463 4.69326151
-0.00026673 -0.00064000 0.00009610
0.71439769 -4.82282964 -9.93539611
0.00004687 -0.00005408 0.00050395
-18.02095083 -1.18753072 -1.37258125
0.00010654 -0.00008073 0.00011697
7.50729575 3.06297863 -17.29379484
-0.00031736 -0.00007564 0.00018871
-4.20121199 -4.48579811 -6.79935047
0.00006224 -0.00040291 0.00004658
-12.90874775 2.61064554 -9.30065669
-0.00014768 0.00032910 0.00002768
13.02777622 -15.64348018 -9.36926311
0.00014479 -0.00006722 -0.00011622
-2.82846139 2.47151205 13.08699363
0.00007704 -0.00035869 0.00001391
-8.36125791 0.73939142 9.73665363
-0.00003741 0.00008758 -0.00036766
-15.41382287 -5.41045695 -11.53634618
0.00003756 -0.00009479 0.00023643
-4.82353862 1.04100301 -5.83202472
0.00019242 -0.00015602 -0.00002475
-2.64339965 10.10941708 7.41193150
-0.00001944 -0.00000737 -0.00052250
18.42449608 6.72153269 11.23359088
-0.00000182 -0.00008960 0.00010996
1.76294834 8.92139828 16.69670468
0.00031697 -0.00024020 -0.00017473
-10.92420998 -20.36368277 -0.28455617
-0.00053197 -0.00002614 0.00023634
-0.30660320 -13.25830640 -0.01928068
-0.00022031 0.00009875 -0.00016275
3.27955647 2.53805096 1.65433239
-0.00006292 0.00026101 0.00000449
-10.05602423 0.97291349 -4.74143726
0.00023329 -0.00015558 -0.00020512
5.71448033 11.51745684 18.25459069
-0.00010941 0.00019856 0.00001066
-3.91620514 17.81160836 5.10600008
0.00015558 -0.00020511 -0.00069673
4.16859730 -2.32669701 -13.62174733
-0.00009035 0.00018618 0.00007177
9.59227233 -1.59692681 3.50632869
0.00000990 0.00032668 -0.00014242
3.31604033 6.08967797 8.15084539
0.00008566 -0.00003979 0.00000613
-5.53599346 14.11587306 -6.22961207
0.00003945 0.00004354 0.00025490
0.98631482 -4.22804417 6.50927188
-0.00019468 0.00018177 0.00000069
4.37028054 13.51661335 23.23629103
0.00017347 0.00036317 0.00031428
-8.82191630 -4.37317344 -15.38215277
-0.00029924 0.00026781 0.00003899
13.58218313 -7.95255832 4.70561563
0.00042465 0.00055783 0.00010673
-11.01994585 -15.02498805 -1.04690157
0.00012793 -0.00012442 0.00022175
-11.36336753 -3.17271388 -2.00009463
0.00023744 0.00001705 0.00000284
-4.91262089 22.50287302 2.78524027
-0.00035419 0.00017885 0.00001051
-3.42963556 10.54430182 13.82263099
-0.00017314 0.00008893 0.00008638
-11.39209801 4.57802731 -15.17443002
-0.00000404 -0.00002392 0.00031138
-10.50658735 10.27907174 5.45701295
-0.00007634 -0.00060776 -0.00013116
8.95234872 9.76008438 3.02384585
0.00007652 0.00040627 0.00001967
7.43300334 17.36806080 -2.49327960
0.00011568 0.00013170 0.00000232
14.37568953 5.23397982 3.78529690
-0.00030834 0.00035100 -0.00005063
-18.02749447 2.11834560 -7.39765188
0.00002738 0.00021193 0.00017100
-2.61395221 -2.27900000 10.52567718
0.00016597 -0.00006969 0.00021921
-3.65197871 -3.74084274 -1.19076486
-0.00001858 -0.00034635 -0.00022884
-4.62351183 -8.79528122 -14.02887547
-0.00018590 0.00018138 -0.00036342
12.09868375 -6.55739080 -6.94734653
0.00034402 -0.00021218 -0.00000369
0.16422784 2.22516143 6.48247257
0.00011075 -0.00029005 0.00005660
-7.84426762 12.66056873 -2.14618654
0.00013626 -0.00011768 0.00017023
-1.39711231 -21.49404218 -2.36045785
0.00043358 0.00012402 -0.00001489
-2.14270618 7.02790724 -3.48224182
0.00006872 0.00014216 0.00027324
9.84745654 8.59753640 17.99801740
-0.00012229 0.00001799 -0.00014984
1.40748839 -0.94197606 -4.89950766
-0.00000126 -0.00041117 -0.00003686
5.84788457 -7.29816612 -7.38986258
-0.00007919 0.00014240 -0.00029583
5.97351969 13.32607562 4.74728802
0.00041106 0.00003596 0.00006353
-0.61961432 15.54948140 -1.81814758
-0.00001452 0.00000640 -0.00015896
-11.16153209 -2.40567574 12.74343035
0.00017620 0.00020878 0.00027221
-11.61219840 10.97205224 10.32542600
-0.00007574 -0.00012168 -0.00036083
14.48717126 -8.32127627 11.64909448
-0.00025454 0.00009071 -0.00055688
2.07275482 4.75661860 -10.44476195
-0.00020527 0.00015790 0.00014574
16.45654936 -16.23289150 18.38900970
0.00018635 0.00032681 -0.00010391
-7.98564854 -6.40067225 -0.07440433
-0.00003690 -0.00000395 -0.00041108
7.54476298 -9.89303750 10.02072998
-0.00003969 0.00004564 -0.00026900
2.61697388 -12.14819840 -15.03097734
-0.00037109 0.00000224 -0.00004003
20.70555264 -11.87450247 1.52326837
-0.00026952 0.00014334 0.00077392
18.30673506 -12.00315232 3.40609289
0.00053564 0.00025435 -0.00036569
5.76662801 -6.54154050 3.97629707
0.00042989 0.00039590 -0.00112693
6.81818720 -3.50626691 3.24659940
0.00016929 0.00008453 0.00037546
-0.69822874 -11.12233216 -10.74184241
-0.00013032 0.00075463 -0.00097691
1.30065231 -10.05005204 -12.77400923
0.00014389 0.00039890 -0.00127352
6.02658542 5.34728542 -0.96057235
0.00064337 0.00109028 0.00040328
7.51168258 6.50817637 -3.19545305
0.00041052 0.00064176 -0.00040871
3.23065151 7.00855759 3.37047514
0.00127377 -0.00010646 -0.00019810
5.87810761 8.38308250 3.20475346
0.00031630 -0.00001773 -0.00025954
17.59822806 4.45483066 4.32205942
0.00007354 -0.00111040 -0.00052726
19.97069525 6.01274719 4.97312287
-0.00044041 0.00042022 0.00107717
0.39637043 -6.75371440 -10.22145589
0.00029502 -0.00001390 0.00011153
1.82229641 -4.89209511 -8.40329540
-0.00031438 -0.00084744 0.00000411
-16.67593947 -0.10820654 -1.79579785
0.00105667 0.00069420 -0.00024877
-17.10915350 -2.90479421 -1.23430593
-0.00012737 -0.00099258 0.00105164
8.76112687 3.95518578 -16.14868525
0.00006081 -0.00004662 0.00016757
6.97920439 1.50407320 -16.38957469
0.00044304 -0.00018579 0.00005048
-2.43570317 -4.28061275 -7.43389457
-0.00036354 -0.00046039 -0.00057412
-4.58736746 -6.31107519 -6.57681747
0.00063010 -0.00017215 -0.00024562
-14.66734134 2.31541379 -8.81576286
0.00188290 -0.00027269 -0.00013967
-12.45337317 1.37268749 -10.70228776
0.00006868 -0.00050173 0.00053903
12.60573479 -14.64678989 -10.98616760
0.00018338 -0.00002999 0.00002773
11.87360271 -17.09934534 -9.63503468
0.00027431 0.00040884 0.00052418
-3.49595011 2.34292012 14.90356644
0.00010728 -0.00074709 0.00022910
-2.67552297 0.69356370 12.38036106
-0.00053562 -0.00006940 -0.00063811
-6.65200686 1.57339365 9.43186675
0.00001079 -0.00093375 0.00043302
-8.45915270 -1.04815310 8.85506785
0.00020072 0.00099512 0.00019058
-16.55020468 -4.46538931 -12.70665489
0.00027692 -0.00070507 -0.00056076
-13.65984001 -4.79932943 -11.84114893
-0.00013175 0.00050260 -0.00011503
-5.12435491 -0.77905169 -6.29375147
0.00036679 0.00088963 0.00083768
-3.80447229 1.14337258 -4.21104686
0.00113989 0.00086703 -0.00034489
-0.82738671 10.46356631 7.91870723
0.00096507 0.00034083 -0.00080433
-3.39462688 8.59357979 8.38885208
-0.00121715 0.00016751 -0.00018028
18.84380452 4.97998661 11.80995564
-0.00006626 0.00145360 0.00037428
16.60496210 7.00926719 11.08755577
-0.00020753 0.00032789 -0.00019601
1.81656732 7.13053343 16.24692536
-0.00117952 -0.00005038 -0.00000361
0.19828098 9.02488039 17.88354083
0.00031214 0.00034659 -0.00026601
-12.67948088 -19.66113053 -0.66158426
-0.00058087 -0.00105551 0.00038543
-10.66572400 -21.18321929 -1.88773283
-0.00042878 -0.00038200 -0.00056337
-1.04184679 -14.68970179 -0.77974308
-0.00023688 -0.00033931 -0.00004996
1.44445074 -13.54610596 0.36104749
0.00013282 -0.00043069 -0.00000251
3.95451603 0.96014483 0.95654744
0.00059125 -0.00019543 -0.00023324
2.24297130 1.89789410 3.18311488
-0.00063916 -0.00051653 -0.00173394
-8.26191128 1.50719381 -4.95999965
-0.00059059 0.00039666 -0.00062836
-10.64959331 1.24356453 -6.54643857
-0.00090179 -0.00013001 0.00011418
4.02792619 10.89648090 17.62601184
0.00023398 -0.00073776 -0.00042709
5.48847537 11.79367225 20.09219665
0.00013739 0.00011643 0.00021810
-4.19091037 17.08389314 6.85632572
-0.00058145 0.00001576 -0.00015518
-3.83227811 16.26181563 4.19758174
0.00068076 -0.00072245 -0.00023544
2.70787006 -2.71573000 -14.60952519
0.00090542 -0.00022946 0.00008934
3.38258221 -2.13092049 -11.95369526
0.00010987 0.00060217 0.00035456
9.32645140 -0.06984743 4.42158062
-0.00127195 0.00008319 0.00073913
10.59598586 -0.95841462 2.16295093
-0.00050277 -0.00105941 -0.00064774
2.20107757 4.63450894 7.65689602
-0.00000803 -0.00087552 0.00035176
4.86693889 5.41466924 7.41500010
-0.00024933 0.00003888 0.00078868
-6.13783945 12.93709739 -4.90747955
0.00060458 -0.00062618 -0.00000677
-5.03366635 13.28315429 -7.73386836
-0.00011246 -0.00037962 -0.00025020
-0.86278600 -4.55925133 5.80030837
0.00099579 -0.00068172 0.00035551
2.21206757 -4.56910194 5.19044321
0.00033533 0.00020114 -0.00030822
4.15076155 13.49142013 25.08720771
-0.00047143 0.00006218 -0.00033408
2.80867888 13.96381141 22.66153109
-0.00033369 -0.00047550 0.00051084
-9.69879143 -5.40980646 -14.13991118
0.00088418 0.00045051 -0.00001878
-8.87677818 -5.53075931 -16.92107792
-0.00009625 -0.00004556 0.00070076
14.30114727 -7.54038300 3.00281524
-0.00100102 0.00035127 -0.00035851
11.82023222 -7.95328723 4.26789450
0.00014436 0.00058808 -0.00040995
-10.17085074 -13.25205705 -0.95791609
-0.00004645 -0.00028456 -0.00112180
-11.86446253 -14.73565291 -2.66811168
-0.00020080 0.00095878 0.00117077
-11.27140602 -1.60047584 -3.08394934
0.00064316 0.00082908 0.00061658
-12.94838373 -4.00287929 -2.22466416
-0.00111618 -0.00057438 0.00005153
-4.51662316 21.03932144 3.85919943
0.00033967 0.00000009 0.00016940
-4.25489873 24.12533053 3.20001824
0.00127216 0.00030397 0.00032139
-4.10792581 9.08437073 12.85986938
-0.00069396 -0.00058772 -0.00057268
-2.71897015 9.56428104 15.20410094
0.00033179 -0.00014306 -0.00020359
-10.89441640 2.83386287 -14.73038052
0.00036752 -0.00059077 0.00043627
-10.50008741 4.63823824 -16.88960230
0.00003395 -0.00024535 0.00055558
-10.27617092 12.10594610 5.40299682
-0.00070333 0.00109191 -0.00132147
-10.96149131 9.76738966 7.19553941
0.00012772 -0.00057319 0.00081227
10.73345444 9.91814406 3.81554426
-0.00036381 -0.00025895 0.00130847
9.25451011 8.90997635 1.46748040
0.00111601 -0.00013858 -0.00019456
6.57669255 17.32377259 -4.17970801
0.00041152 0.00023058 0.00009940
6.76648802 15.95196547 -1.56934176
0.00113519 -0.00010096 0.00083960
14.35239764 7.03324572 3.28864075
-0.00017677 -0.00080282 -0.00003117
14.00031131 4.19705623 2.16047768
-0.00072897 0.00052027 0.00019423
-17.94922605 2.96483123 -5.69946315
0.00037889 -0.00074679 0.00095754
-19.18337782 3.07595709 -8.50578430
0.00025881 0.00006484 0.00048857
-4.16958099 -3.14107181 11.07353946
0.00009699 -0.00040690 0.00036381
-1.19293749 -3.41454967 11.19813425
-0.00010785 0.00082768 0.00027524
-3.91083293 -2.28578143 0.10635151
0.00056864 0.00028310 0.00008658
-3.63908197 -3.67448152 -3.06124285
0.00066336 0.00013897 -0.00037047
-4.40998802 -10.61537704 -14.87929788
0.00046057 -0.00010755 0.00014431
-3.11758609 -8.68072024 -12.94955238
0.00042141 0.00033838 -0.00022169
13.59844856 -6.33968895 -5.84967319
-0.00022073 0.00026527 -0.00093252
10.63486471 -6.77802258 -5.72456487
0.00020501 0.00032645 0.00013830
-1.48438549 2.57030007 6.15842964
0.00061050 -0.00122834 0.00040468
0.44171362 0.34701207 6.87037692
0.00054389 0.00053769 -0.00012867
-8.12076932 14.35786337 -1.43378147
0.00003272 -0.00021909 0.00063343
-6.89603728 11.84553862 -0.85212222
-0.00116906 0.00011570 0.00071550
-0.69865049 -21.50084302 -0.76420325
0.00045430 0.00045062 0.00075207
-0.17785498 -22.53526680 -3.45756252
0.00065854 -0.00114012 -0.00016448
-4.08856293 7.07100392 -3.86398000
0.00047636 0.00068565 -0.00048554
-1.95666362 5.26803318 -3.05276511
-0.00102042 0.00017302 0.00007985
10.89891819 8.27939401 16.48187269
-0.00017195 -0.00010007 -0.00032645
8.51434319 9.89946832 17.62585703
-0.00061748 -0.00021951 0.00128699
2.59633140 -1.34690685 -3.55835001
-0.00159145 -0.00195808 -0.00021773
2.49924518 -0.39315801 -6.27284112
-0.00022796 0.00071200 0.00013417
6.21737740 -8.95537721 -6.79472805
-0.00080909 0.00034963 -0.00005903
6.99139117 -6.96429043 -8.77128151
-0.00017047 -0.00017104 -0.00126870
7.10859578 12.13298826 3.91564737
-0.00005016 0.00063486 -0.00054520
6.59391097 13.91847990 6.32209509
-0.00004020 -0.00089007 0.00069412
-1.25484174 17.09975674 -0.76271859
0.00008549 0.00007588 0.00048281
-1.43356741 14.12735683 -1.12381757
-0.00018679 0.00074951 -0.00029363
-11.47767740 -2.89747608 14.41796276
0.00003070 -0.00007197 -0.00046359
-9.48771651 -1.64137084 12.55881905
-0.00062674 -0.00041176 -0.00001777
-10.30055557 12.26431168 10.73737254
-0.00112346 0.00104746 0.00083181
-13.32146948 11.70947946 10.36091964
0.00120622 -0.00032664 0.00075228
16.13051246 -8.42097469 10.78256882
-0.00057709 -0.00081146 0.00087630
14.89468593 -8.02405624 13.49254890
0.00000279 -0.00086086 -0.00034372
0.36688041 4.01716849 -10.70604891
-0.00083328 0.00002710 0.00022138
2.76888222 5.47971191 -11.97754762
-0.00066506 -0.00100049 0.00004758
15.10280105 -15.88341194 19.62249807
0.00024226 -0.00000107 -0.00017003
15.75981850 -16.62417900 16.76697903
0.00036041 0.00082069 -0.00019759
-9.25272936 -5.15497714 -0.52953871
0.00011591 -0.00011384 0.00024015
-6.37700871 -5.44110751 -0.49326522
-0.00035736 -0.00035633 0.00070806
7.84540354 -8.28062014 11.06548116
0.00102748 -0.00079700 -0.00049160
5.82514036 -10.50087317 10.56703662
-0.00059511 0.00050928 0.00040068
3.22788733 -13.92652032 -15.07061219
0.00065416 -0.00102338 -0.00074042
2.82178169 -11.52576207 -16.74960687
0.00080154 -0.00043521 0.00071792