First atomset in PBE400 file s0016/md018.r
-13.14170956 1.67403397 -8.54851288
-0.00024768 -0.00019793 0.00018806
-12.13927592 -3.81825370 -2.35462523
-0.00003897 0.00007909 -0.00020192
2.01199624 19.78105983 14.20350391
0.00004555 -0.00037013 0.00007078
11.80615594 20.03884352 6.79356574
0.00028890 -0.00036827 -0.00013387
14.28735190 12.52039311 -5.59641679
-0.00005866 -0.00011585 -0.00035894
-4.22004237 20.46266551 -5.08062893
-0.00009141 0.00025436 0.00013910
-16.25340537 10.07525354 -20.91036021
-0.00021942 -0.00055032 0.00014304
12.30232478 15.71166265 -8.97273739
-0.00020910 0.00008201 -0.00034078
9.02986551 -1.57081507 10.21463217
-0.00007455 0.00015213 -0.00028744
16.84647319 -8.46074395 11.99742304
-0.00028900 0.00024797 0.00018857
-4.11863462 -11.14157957 7.97926351
-0.00029562 -0.00004176 -0.00050680
11.74645798 6.61755879 -9.31186531
0.00021528 0.00007662 -0.00011828
-2.18892568 -21.76239340 2.22743584
-0.00022116 -0.00037321 -0.00034649
2.55212837 -24.34989972 1.54378067
-0.00009227 0.00006015 -0.00024241
-2.75663437 -22.81311290 7.33257905
-0.00002668 0.00014101 -0.00013213
14.85210183 0.31699218 6.92264303
-0.00005822 0.00029258 0.00002499
4.35771521 -8.14678548 5.45476285
-0.00014335 -0.00010804 0.00011890
3.17474249 7.83488376 -2.69551138
-0.00022972 0.00031066 0.00003101
-3.10864638 -4.39986299 13.43181553
-0.00022591 0.00023702 0.00010334
-14.80334565 2.52142653 -16.79553060
0.00015253 -0.00015058 -0.00007331
0.76845821 11.51870690 -14.18122106
-0.00021243 -0.00007895 0.00003600
-0.49099253 15.71864967 -0.70445415
0.00031693 0.00035590 0.00003577
-2.08771997 -7.27704592 4.17005954
0.00011230 0.00023445 0.00011295
-7.42881017 -0.42794412 1.67346334
-0.00030204 0.00051324 -0.00004158
-0.16546626 -3.66887566 7.89896745
-0.00009586 -0.00004219 -0.00008880
25.75318929 1.48472747 12.08182240
0.00022776 -0.00005035 -0.00004658
2.00694978 -15.24149603 12.52581539
0.00047770 0.00008966 0.00013792
-14.67855362 -1.92227265 2.44963772
0.00020275 0.00014454 0.00028845
-5.68265200 3.69268415 14.17032010
0.00000491 0.00015872 0.00001932
-25.27668475 5.19390486 -13.46482337
-0.00011601 -0.00014539 -0.00005153
-8.37289277 5.41683691 -17.70616309
0.00019526 0.00032311 0.00009004
8.13618943 -5.57729018 -6.43322230
0.00021842 -0.00017522 -0.00005246
5.37404513 -5.61682454 1.03618559
0.00009860 0.00015942 0.00001224
-12.88430407 -8.10996892 6.98187383
-0.00007850 0.00019980 0.00020052
1.06131857 -3.02769546 19.29781911
-0.00018347 0.00018955 0.00018886
-10.34778279 10.86701596 7.62455545
0.00031589 -0.00003795 -0.00001981
-8.94547452 4.66715978 -3.13593128
-0.00000102 -0.00017583 -0.00025337
5.18993087 15.55204113 -3.16731055
-0.00015345 0.00000302 -0.00005004
8.29642033 -9.86964429 -12.07894106
0.00027429 0.00024786 -0.00003585
-3.78873073 -16.01353436 5.76840563
0.00038296 0.00001977 0.00020059
-5.08412228 -5.40629470 1.17225736
-0.00004372 0.00014734 0.00023366
-16.49007305 -0.59010850 17.50664263
-0.00006830 -0.00020367 0.00003103
-8.68520064 10.75830228 2.08143832
-0.00007890 0.00011814 0.00001015
8.54708220 7.75045472 7.12599674
-0.00003522 -0.00025114 -0.00000722
-19.86038350 -0.12691385 6.88361380
-0.00019052 0.00016412 -0.00001258
18.89024495 11.20459783 -8.48567246
-0.00004554 0.00006933 -0.00009231
7.23702490 10.66309415 -2.64832415
0.00006133 -0.00010665 -0.00007029
24.58276344 -9.06956288 -7.02062266
0.00035243 -0.00011355 0.00043308
12.36405809 3.34059218 -21.91081172
0.00028779 -0.00021431 0.00036295
19.14138181 -16.40007467 -2.26789877
-0.00021207 -0.00005286 0.00001218
-12.21683888 8.33329119 -4.75967837
0.00033751 -0.00023599 0.00018553
-21.05841946 8.34188267 -18.87137286
-0.00008265 -0.00002444 0.00035680
-1.14299120 7.03858579 -22.03450158
0.00018778 -0.00010105 0.00010664
7.22333905 8.59806976 11.96965197
-0.00040676 0.00007678 0.00023887
-3.90367849 -11.24312348 -2.82052639
-0.00001361 -0.00042670 0.00016374
15.66962498 -15.07249871 11.34180312
-0.00006979 0.00005709 -0.00026001
9.06461953 14.92775487 2.58443298
-0.00007512 0.00020536 -0.00011667
-8.90026496 -0.03287638 -4.58775328
-0.00030431 0.00018259 -0.00009101
6.99072214 -20.82420129 -22.47951309
-0.00003729 -0.00000946 0.00003716
-17.84290305 -5.58305859 -13.16138854
0.00015650 0.00002524 -0.00018141
-8.96893288 -8.34297186 -0.39088362
-0.00003880 0.00023991 -0.00009686
-7.62104115 -0.64552645 12.93840399
0.00044388 -0.00027747 0.00034912
-0.57461352 6.53664605 -6.01955512
0.00005678 -0.00018766 0.00009852
3.14300702 2.24786491 -2.69867443
-0.00003336 0.00031759 -0.00002790
-12.84864615 3.56249779 -8.54495169
-0.00020726 0.00051715 -0.00028878
-13.21901647 1.34288588 -10.36393072
0.00026653 -0.00115072 0.00021311
-13.40085697 -3.17208781 -1.14549596
0.00003623 -0.00059213 0.00006218
-11.23477649 -5.16696087 -1.48936588
0.00022353 0.00025988 -0.00053305
2.10602544 19.85940845 16.17588622
-0.00021949 -0.00080501 0.00012319
2.26525330 21.66992779 13.91587004
0.00019138 -0.00023423 0.00024206
13.22461147 21.29623830 6.44922943
-0.00073501 0.00013769 -0.00040198
10.78375277 20.95725514 8.27396456
-0.00021753 0.00013199 -0.00000827
13.25381347 11.00495214 -5.14060853
0.00080529 -0.00139892 -0.00030216
14.57397626 13.30224044 -3.89315560
0.00082336 -0.00011448 0.00087792
-5.00438065 19.75260655 -6.48630413
0.00063333 0.00012955 -0.00023644
-5.52892027 21.53473533 -4.47034575
-0.00063814 -0.00061113 -0.00051902
-16.20323139 10.26988856 -22.66666665
-0.00011865 -0.00061597 0.00040134
-16.35177217 11.88161315 -20.61189186
0.00041052 -0.00047256 0.00010519
13.10860123 14.59302097 -7.60471841
0.00020572 -0.00017774 -0.00004722
10.82272041 16.45914083 -8.19085653
-0.00014285 0.00059852 0.00050700
8.55786870 -0.24147969 8.92363896
-0.00034448 -0.00073757 0.00078341
7.97147607 -3.19474172 10.10031382
0.00078008 -0.00016319 -0.00081351
15.22143266 -8.01523025 12.71105763
0.00017236 -0.00008215 -0.00011500
18.01907192 -6.98038752 12.19389694
-0.00097099 -0.00007469 -0.00090342
-5.24402648 -10.19857149 9.03021136
-0.00012845 0.00035943 -0.00067973
-3.56054594 -9.80525475 6.89606988
-0.00021239 -0.00045706 0.00096933
11.63363411 7.52824609 -7.65953960
-0.00092006 -0.00072976 -0.00008002
12.72026722 7.70797574 -10.30182253
0.00002023 -0.00053111 0.00029058
-0.58594859 -22.69115467 2.24022710
-0.00106913 -0.00014492 0.00038843
-2.48052043 -21.65531966 4.07754174
0.00026655 0.00029859 0.00053575
2.75484609 -26.21180691 1.56004671
0.00007869 0.00071682 0.00004478
2.98238660 -23.33886878 0.14373241
0.00049104 0.00021001 0.00003271
-4.48520301 -22.15660408 7.06376614
0.00052118 -0.00002313 0.00010905
-2.05019047 -21.49478215 8.43589231
0.00060755 0.00051644 0.00076477
14.84225458 2.24705234 6.54208021
-0.00010783 -0.00006548 0.00031972
15.54742918 0.28829125 8.62035737
-0.00001892 0.00112099 0.00092450
2.66288037 -8.85160814 5.52176230
0.00096557 -0.00045302 0.00027458
4.63532121 -7.16034785 6.97569124
0.00026331 0.00036086 -0.00071525
2.34323694 8.43355335 -1.07228830
-0.00071039 0.00006735 0.00038700
1.77289791 7.79413072 -3.85323706
0.00004150 -0.00040322 0.00021781
-1.21210361 -3.87986507 13.68918529
0.00040102 -0.00041392 -0.00005486
-3.86584218 -2.74380572 13.69365259
0.00143307 0.00045657 0.00058747
-15.08473612 4.34042011 -16.66749370
-0.00130524 0.00040913 0.00029224
-14.63442415 2.29589835 -18.57435563
-0.00037448 0.00015405 -0.00070492
1.36979388 11.22572695 -15.98923878
0.00051403 -0.00098866 0.00021565
-1.16457878 11.44330144 -14.32966155
-0.00060307 0.00012930 -0.00057507
-0.60271603 17.44526019 -1.32208679
-0.00008548 -0.00074939 0.00047380
-0.50961833 15.76485956 1.14715838
-0.00017808 0.00006952 -0.00060771
-3.60390977 -6.45879023 3.58340103
-0.00012350 -0.00053465 -0.00040477
-1.56146356 -6.26672615 5.77104729
0.00040881 -0.00011484 -0.00062612
-7.82880857 -0.43818541 3.46949326
-0.00033174 -0.00085056 -0.00000252
-5.77300808 0.41206107 1.81737686
-0.00024181 -0.00122291 0.00012722
1.53008115 -2.84875789 7.89564524
0.00038034 0.00041501 0.00110515
-1.41588708 -2.38285866 8.05381749
-0.00024573 0.00041998 0.00106069
26.08816704 1.29007046 10.26909954
-0.00075191 0.00027829 0.00088785
26.56996947 3.02088614 12.73045924
0.00030718 -0.00068390 0.00065520
1.43806141 -14.16378113 11.07748746
0.00010481 0.00041315 0.00066856
3.77119871 -15.31952639 12.39603906
-0.00043193 -0.00060120 0.00030011
-13.66537738 -2.66625424 3.92563296
-0.00022939 -0.00085806 0.00095310
-16.10000401 -3.00980134 2.06977997
-0.00056883 0.00073335 -0.00017695
-6.53314814 5.21796146 13.60108012
0.00009335 0.00023152 0.00018171
-4.05546869 3.76709397 13.35656525
-0.00002169 -0.00073719 0.00000769
-23.75311148 5.95530576 -12.75498637
-0.00043154 0.00050623 -0.00123421
-25.61367470 6.15941930 -14.93868243
-0.00077385 0.00007982 -0.00061758
-6.53025965 6.14013993 -17.69500812
0.00024939 0.00023559 -0.00012964
-9.36667512 6.48725995 -16.63681083
-0.00065724 0.00081510 0.00019153
9.29661239 -5.00737961 -4.87864086
0.00023124 0.00015876 -0.00000591
7.54096102 -3.83141653 -6.92580021
-0.00054151 0.00119401 -0.00025068
4.86290030 -6.43545297 -0.51826617
-0.00063735 -0.00007335 -0.00059717
4.48070102 -6.39983192 2.43419751
0.00035677 -0.00071863 -0.00084324
-13.62571702 -8.26024972 5.11849282
0.00019771 0.00033502 -0.00116673
-12.17605138 -6.43463552 6.97712177
0.00064460 -0.00073003 -0.00005910
1.60896143 -1.43246378 20.06574570
-0.00019156 0.00000186 -0.00107998
-0.71562098 -2.79307423 18.95286892
0.00051117 -0.00107397 -0.00195054
-12.01350649 10.06868962 7.23507816
-0.00026197 0.00006713 0.00058865
-10.73209043 12.68438540 7.57852059
0.00001318 -0.00011315 -0.00081030
-10.27522460 4.21409566 -1.87324157
-0.00043247 -0.00023597 -0.00003804
-8.59536056 2.99833499 -3.96153689
-0.00080912 -0.00060047 -0.00101095
6.45010208 16.28790530 -4.39930699
0.00052059 -0.00040577 -0.00072419
3.69695246 15.22634402 -4.10197564
0.00079909 -0.00059648 0.00058130
9.71993506 -9.52204360 -11.03919781
-0.00053461 -0.00038305 0.00018046
8.70762462 -9.31678530 -13.74618354
0.00035916 -0.00025617 0.00001941
-3.11654870 -16.40633186 3.99872600
0.00041245 0.00022857 -0.00115217
-4.21362290 -14.20968194 6.03349558
-0.00075740 -0.00054986 -0.00076277
-5.84302058 -3.79801320 1.46937538
0.00034990 0.00095908 -0.00122313
-4.11885340 -5.23308241 -0.43209055
0.00023385 0.00066735 -0.00039970
-15.43809475 0.46404603 16.26637896
-0.00014599 -0.00056623 0.00076210
-17.83636375 0.56149974 17.92337108
-0.00014472 0.00007510 0.00047956
-9.39434400 10.64107162 3.84439102
0.00104785 -0.00045066 0.00019605
-8.07541941 8.90879579 1.67421518
0.00022034 -0.00060026 -0.00118820
7.49664415 8.78662130 5.91870257
0.00113224 0.00021889 -0.00089145
7.81822781 8.06875359 8.76274016
-0.00072915 -0.00079569 0.00081711
-18.42665471 0.91351182 7.14926153
-0.00117402 -0.00106390 0.00066325
-20.28287729 -0.22174425 5.14043740
-0.00017386 0.00119240 -0.00012060
18.55501344 13.01144848 -8.90786263
0.00086048 -0.00006844 0.00034072
17.41349483 11.16596181 -7.38462186
0.00018671 -0.00025773 0.00072051
5.80338660 9.69063126 -3.31520347
-0.00049055 0.00005388 0.00047012
6.81303878 12.55066732 -2.71068653
0.00037993 -0.00010830 -0.00069256
24.43254068 -10.52692428 -8.10080463
0.00064208 0.00104463 -0.00047674
24.52110619 -7.64242460 -8.25506563
-0.00073044 0.00092791 -0.00071060
12.62592028 4.72012987 -20.79607719
-0.00073402 0.00020125 0.00027813
13.44966223 1.78316299 -21.74542210
0.00050944 -0.00001661 -0.00098482
17.51048650 -17.24238009 -1.77450927
-0.00008558 -0.00089973 -0.00080752
18.71156740 -14.60306682 -2.33150144
-0.00054341 0.00067396 -0.00105891
-11.15946750 6.87693836 -3.96966546
0.00057766 0.00019699 0.00099724
-13.63294640 8.87632951 -3.74434877
0.00037427 0.00009961 0.00029896
-19.34504754 8.27293417 -19.50917388
-0.00078006 -0.00028431 0.00135751
-22.11462584 8.00617753 -20.36948329
-0.00006773 -0.00090524 0.00018104
-1.15685815 5.19613531 -22.25051987
-0.00054173 -0.00061139 -0.00056328
-2.47465909 7.71382545 -23.26318211
-0.00003997 -0.00009035 0.00025985
8.94690564 8.13867577 12.45987366
-0.00017736 0.00082377 -0.00003360
7.30713439 10.58366519 11.77388309
0.00050751 0.00038085 -0.00008499
-2.49983090 -10.31948620 -1.99721139
-0.00051463 -0.00012096 -0.00128034
-3.61974273 -11.15076888 -4.67388888
0.00053125 0.00030414 -0.00000397
16.77670700 -14.17663963 12.56113183
0.00016403 -0.00043665 -0.00038682
15.40378387 -13.96471095 9.83279562
0.00028316 -0.00071578 -0.00005033
10.57555075 15.22415253 1.37602402
0.00051230 -0.00055324 -0.00003695
7.94149336 16.39461972 2.26031095
0.00089936 0.00067904 0.00012407
-9.40608162 0.28827819 -6.45469640
-0.00035725 0.00049504 -0.00077755
-10.16982545 -1.30637422 -3.80910568
-0.00014198 0.00066611 0.00087024
8.79091855 -20.86930117 -22.85297758
0.00016273 0.00096462 0.00051102
7.20013165 -22.50536183 -21.70191957
0.00006606 -0.00044046 -0.00078065
-17.26620401 -7.12439801 -12.24848519
0.00030794 0.00023555 0.00069924
-19.20886669 -5.03662465 -11.92195294
0.00025206 0.00014740 0.00074096
-7.43808494 -7.47688167 0.04248001
-0.00038183 0.00042561 -0.00116495
-8.69663458 -9.95337778 0.46575902
-0.00063264 0.00011094 -0.00004241
-7.36493162 1.06205471 13.61835771
0.00064850 -0.00027700 0.00053873
-9.32499259 -1.14516164 13.59084281
-0.00066815 -0.00005083 0.00027230
-0.35981012 7.63294523 -7.52870986
0.00055285 0.00059616 0.00046632
-2.23130634 6.95230132 -5.34779104
-0.00049117 -0.00022863 0.00045205
4.84905292 2.77098683 -2.02602333
-0.00032398 0.00016774 -0.00000444
2.30528790 3.93907878 -2.90329827
0.00110056 0.00014932 -0.00001049