First atomset in PBE400 file s0005/md113.r
35.23680511 -12.70516054 5.41217532
-0.00008515 0.00004411 -0.00010581
16.79463516 -10.76821844 6.18256386
0.00006346 -0.00034447 -0.00047878
-0.01828921 -19.17503005 -1.48446366
0.00038247 -0.00004184 0.00002012
8.89634986 4.88143354 -4.26017320
0.00000205 0.00000402 -0.00002229
1.15451641 6.08464663 2.96943846
0.00023129 0.00010047 -0.00011442
23.71117599 8.96197113 -3.02416764
0.00040670 0.00000016 0.00030283
5.59036409 -3.51611920 -7.38069770
0.00029431 0.00021451 0.00001306
-12.27828069 1.96604393 6.00814726
0.00017954 -0.00021969 -0.00033785
16.19572963 -5.67629424 -16.58698013
-0.00024352 0.00002879 -0.00014942
-14.17305963 -5.63850169 -10.12523324
-0.00003194 0.00018020 0.00008632
-6.25576514 3.48813478 -1.85642298
-0.00000425 -0.00006210 -0.00012934
3.26544780 -16.41170593 -7.23921220
-0.00042248 0.00000390 -0.00032252
-3.64777276 4.26011322 4.85255151
0.00072359 -0.00021015 -0.00009955
-1.96723069 0.17453600 10.61620217
-0.00016699 0.00030224 -0.00011649
-6.76629379 -1.17878502 -13.38184718
0.00030315 -0.00015073 -0.00013547
-13.48502465 11.05163731 -4.03827811
-0.00020636 0.00009745 -0.00026794
-4.40044719 7.66368187 14.20236100
-0.00000125 0.00005089 0.00012408
16.93345493 13.08285044 1.22027899
0.00005032 0.00007595 0.00001027
1.55657995 13.15798895 29.12536587
0.00002706 -0.00022574 0.00003687
-12.43534828 -20.90364417 0.57217761
-0.00009867 0.00007460 -0.00038711
-3.73853393 -4.14749464 -5.48010540
-0.00014358 -0.00007783 0.00009218
15.06754754 -0.22944004 -5.77459150
0.00046160 0.00044715 -0.00000880
-16.78880633 -5.99790434 4.33882638
0.00015483 -0.00013206 -0.00012959
-3.32093194 24.15145260 15.40216261
-0.00023527 0.00040755 0.00013074
0.60840785 18.79326849 20.45149432
-0.00045332 -0.00022119 0.00041268
-1.56795739 11.80650903 1.11236970
-0.00004411 -0.00024169 0.00029977
16.20536553 -9.58665077 -10.68567672
-0.00004270 0.00005360 -0.00007382
0.06201898 6.03691629 12.43093798
-0.00029093 -0.00010343 0.00000178
-3.72251900 11.36548247 -5.15838080
-0.00014080 -0.00022043 -0.00016679
-5.55995972 -0.75072120 0.71794486
-0.00000960 -0.00003734 -0.00028328
-1.58065374 23.09939553 5.56575071
0.00014488 -0.00038119 -0.00015690
-7.37540891 -7.54540718 -26.29897468
0.00001298 0.00029358 0.00028552
15.42841690 -14.01354258 -3.67798959
0.00053452 0.00010582 0.00028513
-7.81802805 -20.34264324 -15.65997204
-0.00021988 -0.00008095 0.00000822
3.01943767 -0.00613845 -3.41753773
0.00000164 -0.00006406 -0.00023510
3.05158746 23.73127416 3.94075178
0.00000047 0.00036786 0.00045632
5.18695300 4.60629622 5.40428119
0.00022898 -0.00008838 -0.00031443
-19.34818595 15.58601550 -4.83367524
0.00023385 -0.00037513 0.00009668
-8.92533018 18.68491718 1.30715840
-0.00013305 -0.00031386 0.00022220
1.86656535 1.61412781 -8.12070427
-0.00002126 0.00005211 -0.00019108
-2.72394291 15.11082155 -8.69268223
-0.00009041 0.00027891 0.00006671
9.02580471 7.30184013 2.33120498
-0.00003532 -0.00027395 0.00034458
-32.92442714 -3.35991210 -9.56347841
-0.00020001 -0.00001213 0.00020848
-18.96917359 10.26705280 25.05871338
0.00018178 0.00003048 -0.00013458
-13.93184148 -5.04438445 0.33379286
0.00016443 0.00001722 -0.00014830
-17.44543631 -11.82659844 -7.68713403
-0.00028638 0.00002197 -0.00009659
20.05393744 -13.82922521 -14.09778731
-0.00019361 -0.00007407 0.00012867
8.40718912 -10.07822851 11.49272936
0.00005681 -0.00016051 -0.00021876
-22.10713924 17.44013094 2.10418570
0.00021897 -0.00028825 -0.00046851
9.53212107 -25.17912850 10.09717718
-0.00006171 0.00007557 0.00001466
-14.65026471 3.13014652 -9.84515445
0.00021337 0.00031573 -0.00002792
7.12015449 14.04463803 22.87673369
0.00050200 -0.00000384 -0.00002495
8.29125530 -0.77242959 -3.14259764
-0.00017195 -0.00000879 -0.00010694
4.88709286 3.14150689 -13.03739961
-0.00042682 -0.00004873 0.00016742
5.07162904 20.73206112 7.59445209
-0.00017392 0.00023877 0.00004956
7.23288187 12.91446066 6.77944259
-0.00007868 0.00013776 -0.00023881
-10.97747852 -12.92208178 10.66579745
-0.00016190 -0.00018849 0.00028576
-7.40963902 7.45761267 0.91031724
-0.00030520 -0.00015041 0.00012039
24.80730604 -8.51991957 10.81268172
-0.00053269 0.00007272 0.00037105
2.61905095 -3.37146710 -11.30579771
-0.00017952 0.00017275 -0.00006069
13.23239909 -17.71846853 11.86041594
0.00028964 0.00019785 0.00017198
-8.22002024 -18.76185200 -6.63979098
-0.00003158 -0.00036015 0.00006933
13.10295368 -8.94949594 16.92976735
-0.00011616 -0.00023335 -0.00003739
-1.81676673 -5.80468117 -16.87826305
0.00021774 0.00031960 -0.00009272
36.85841863 -11.83712435 5.16154249
-0.00041521 0.00058396 0.00097899
35.49570779 -13.78820556 6.94566121
-0.00005563 0.00056280 0.00058687
17.88854879 -11.84528881 7.29496738
-0.00011377 -0.00035816 0.00011943
16.13321058 -9.25614942 7.14934644
0.00001998 -0.00069969 0.00010631
-1.67709555 -19.98655262 -1.82845616
0.00124657 -0.00063910 0.00021190
0.03494199 -19.03220928 0.39589378
-0.00061793 0.00004768 -0.00015990
8.89833063 3.34657057 -3.23505220
0.00047787 -0.00066951 0.00101551
10.56868469 5.01710307 -4.90063221
0.00004227 0.00056696 0.00055935
2.80230192 5.39876593 3.71731511
-0.00097889 -0.00132999 -0.00025344
1.25225124 7.91722252 2.57676390
0.00038895 0.00092366 -0.00005230
24.63352553 8.52835239 -4.54430285
-0.00039665 0.00113489 0.00080731
23.62559916 7.28687627 -2.01202048
-0.00041563 0.00020802 0.00033751
7.00421769 -4.59490268 -8.22517178
0.00024582 -0.00047447 0.00004238
4.80149854 -4.45474700 -5.86867570
-0.00110975 -0.00001506 -0.00036808
-12.31195129 1.72571837 4.16866988
0.00085638 0.00047354 -0.00045938
-12.79564258 0.41332485 6.96172494
-0.00011769 0.00023616 0.00000802
15.48767615 -5.35346952 -18.19114440
-0.00033071 0.00044088 -0.00046286
17.95656975 -5.86649371 -17.31238563
-0.00013555 -0.00023034 0.00082703
-14.21982408 -4.19064480 -11.35429669
0.00033694 -0.00020317 -0.00067002
-14.63651067 -7.42001514 -11.01586163
-0.00060036 -0.00045035 0.00064618
-6.88886236 4.02300571 -3.41935272
-0.00014566 -0.00138619 0.00001910
-6.36833869 4.91662117 -0.68285794
0.00128027 0.00018621 -0.00024743
4.84089339 -16.97443419 -6.51959320
0.00047862 0.00007098 -0.00026564
3.60412028 -14.76938561 -7.95137333
-0.00000524 0.00028815 0.00043740
-2.21077901 5.31088548 5.07765088
-0.00059609 -0.00116496 0.00053664
-2.92528989 2.60145310 4.96143871
-0.00017820 -0.00023221 0.00026122
-1.15955151 -1.34560349 11.23080688
-0.00105877 -0.00058770 0.00030989
-3.69915964 -0.26259429 11.04521454
0.00033270 -0.00058700 -0.00083397
-7.24533380 0.27401519 -14.39702925
0.00016825 -0.00050445 0.00065328
-6.91601068 -2.48742163 -14.77341951
-0.00062041 -0.00004357 0.00017879
-13.27367238 9.64820279 -2.75795004
-0.00106579 0.00010866 -0.00019767
-11.80593608 11.61994319 -4.41271561
0.00031343 0.00115584 -0.00037572
-2.65209796 7.11442671 13.77526623
-0.00049050 -0.00008197 0.00031168
-4.34204568 9.12066123 15.41705648
0.00008304 0.00061685 -0.00075596
18.43678760 11.95443474 1.22279433
-0.00102600 0.00038543 -0.00078098
17.01378964 13.71605054 2.96514376
-0.00118149 0.00007109 0.00010204
1.55875874 11.59704664 28.16927191
0.00053424 -0.00026878 0.00016440
1.85336831 14.41981231 27.72549730
-0.00121915 -0.00049861 -0.00054547
-12.94517083 -22.28938181 -0.45977411
0.00026137 -0.00013231 -0.00012186
-10.58024163 -20.94762760 0.50148693
-0.00117781 -0.00034429 0.00017837
-4.80386129 -5.22238543 -4.46403938
0.00036513 -0.00030921 0.00059550
-2.19290960 -3.91821336 -4.22066206
0.00039400 0.00048877 -0.00070981
16.36816416 -0.86580280 -4.51427016
0.00100335 0.00005079 -0.00069816
14.66050783 -1.59005626 -7.11027836
-0.00077637 -0.00056904 -0.00015030
-15.89355381 -7.36917741 5.20429923
0.00049761 0.00081577 -0.00028150
-17.30174577 -4.70057467 5.70282185
0.00039522 0.00026585 -0.00073219
-3.48094937 22.80489668 16.66821736
0.00000776 -0.00027329 0.00093728
-4.97411577 24.64889258 15.46458353
0.00012439 -0.00038004 -0.00003040
1.61378352 17.29441273 19.72797970
-0.00067908 0.00033485 -0.00111688
1.44972447 20.33001754 20.14773724
0.00108560 -0.00049521 0.00010354
-1.13174221 11.08492601 -0.54653646
0.00023906 0.00029476 0.00094212
-0.86076533 13.50816540 0.85638956
0.00101101 0.00006321 -0.00088180
15.08603067 -9.35349742 -9.14193885
0.00034454 -0.00101508 0.00128230
15.52743722 -8.35316003 -11.81218197
0.00092321 0.00033337 -0.00041545
1.29026913 5.94040752 13.76997652
-0.00165977 0.00043057 0.00061886
0.11328693 4.35367808 11.74195832
0.00003322 0.00032239 -0.00018647
-3.35291566 13.01522923 -6.07190370
0.00043147 0.00005903 0.00003381
-2.14139436 10.60053635 -4.41329525
0.00007232 0.00062429 0.00050702
-5.72270774 0.81050105 -0.27535804
0.00022857 0.00026359 0.00019133
-3.94794633 -0.89883788 1.51912350
0.00054039 0.00048093 0.00012188
-1.84391740 21.18297974 5.29374742
0.00003371 0.00016823 -0.00046199
-1.95291795 23.12791846 7.37481414
0.00022044 0.00070976 0.00041909
-8.23758214 -6.60689138 -24.89049790
0.00130291 -0.00028078 0.00048032
-6.92295593 -9.07007199 -25.31623572
0.00041579 0.00022894 -0.00027724
17.03299617 -13.47472333 -4.60177122
-0.00029646 0.00075558 0.00035392
14.88915624 -15.29730038 -4.78506964
-0.00001322 0.00074492 0.00009328
-6.25808169 -20.12969666 -16.72974297
-0.00024498 0.00015477 0.00066011
-9.47351111 -21.04108831 -16.55731694
0.00021048 -0.00047133 -0.00051502
2.11397336 0.99744883 -2.23142058
-0.00063018 0.00060645 -0.00088528
2.26501165 0.93426153 -4.79325773
-0.00115521 0.00032997 -0.00050720
1.37336091 23.73058997 4.68625048
0.00076878 0.00028879 0.00000303
3.81135322 25.45627214 4.28573542
0.00046879 0.00047249 -0.00014709
6.93111443 5.13962666 4.96604125
-0.00008248 0.00076508 -0.00034468
5.09679480 4.26358246 7.27287269
0.00039463 -0.00052054 -0.00058062
-18.87504996 13.88278607 -5.84153227
0.00060027 -0.00023618 0.00134004
-18.32854817 15.07962414 -3.31297608
0.00006733 0.00061465 -0.00107162
-10.86395864 18.70521567 0.97414992
-0.00044777 -0.00020295 -0.00040453
-8.05580822 20.34122689 0.97082965
0.00057409 -0.00042972 -0.00000223
2.86521471 1.15634334 -9.60725056
0.00081137 0.00003115 -0.00031892
0.13927300 1.15672079 -8.59551531
0.00050714 -0.00043544 -0.00038736
-2.35236337 16.83512280 -8.35367582
0.00027828 -0.00090680 0.00035855
-4.31491704 15.01710625 -9.71369926
-0.00086533 0.00092854 -0.00019666
9.95496397 5.92845361 1.60069064
-0.00052143 0.00073463 0.00054634
10.29445002 8.27988497 3.18096592
-0.00049684 0.00022264 0.00004564
-34.27860695 -4.64569733 -9.76744002
-0.00002465 0.00043264 0.00096938
-32.19514506 -2.81577162 -11.21828575
0.00007073 -0.00018380 -0.00003442
-18.05076900 11.93526672 24.38237772
0.00014785 -0.00095093 0.00046930
-17.48097914 9.11408164 25.10137628
-0.00079331 -0.00033657 0.00000007
-14.54508262 -3.63086809 -0.69026532
-0.00028149 0.00007467 -0.00024493
-14.60851575 -4.94972350 1.98537087
-0.00021223 0.00041588 -0.00057308
-16.75243229 -11.18135084 -9.33439550
0.00003100 -0.00044716 0.00042487
-16.06418488 -12.47037513 -6.60804329
-0.00084794 0.00027984 0.00090161
19.25045125 -14.11381881 -12.35789667
-0.00027424 0.00012193 -0.00018497
20.36040917 -15.67377611 -14.34678380
-0.00013433 0.00086050 0.00139089
7.61068441 -10.33572603 9.82549953
0.00024538 0.00028085 0.00007115
9.83425154 -11.35382182 11.45812363
-0.00054936 -0.00010397 0.00140089
-22.21203820 17.98841431 0.30865774
-0.00019162 -0.00215325 0.00038926
-20.42856120 17.73726370 2.85270611
-0.00051540 0.00015804 0.00032409
9.19083070 -23.69150564 11.16694993
-0.00085674 -0.00064532 -0.00000390
8.10088861 -25.36843819 8.80790402
-0.00068911 0.00045112 0.00102761
-15.18195484 3.56414698 -8.10197605
0.00001002 -0.00045057 0.00015370
-13.66213002 4.54251562 -10.51036204
0.00017614 0.00087672 -0.00046924
7.77169164 15.70165230 23.56256239
-0.00000423 0.00016343 0.00007358
8.21479256 13.19110112 21.69500814
0.00142623 0.00034629 0.00040131
6.35815205 -0.78607480 -3.51328066
-0.00042681 -0.00000142 0.00094690
8.89942055 -1.83082855 -4.50446794
-0.00060619 -0.00020584 -0.00000099
3.85570612 4.62423033 -12.51856216
0.00040016 0.00022662 0.00005341
6.45223327 3.32033752 -11.81017439
-0.00037452 0.00046287 -0.00062338
4.03191574 20.44629399 9.39912126
0.00053926 0.00092465 0.00029467
4.08219660 21.86486372 6.46479510
0.00070717 -0.00028090 -0.00008039
5.52565032 12.54922560 6.17734583
0.00059410 0.00048393 0.00023775
8.62263255 12.38498580 5.63015344
0.00107240 -0.00008778 -0.00033225
-9.32542942 -11.97694401 10.74560932
0.00062608 0.00020283 -0.00040223
-10.56738678 -14.46180668 11.68636382
-0.00068679 0.00057303 -0.00015972
-7.14589603 9.11004250 0.07108660
-0.00050703 -0.00077527 -0.00052483
-7.01667190 7.72288370 2.66271112
-0.00016150 -0.00021769 -0.00004436
24.53610215 -9.17577601 9.06493205
-0.00052874 0.00052753 0.00033585
23.78677436 -9.07048814 12.31921398
0.00086833 -0.00007036 0.00067647
4.15248058 -3.10313256 -10.10653520
-0.00045868 -0.00057861 -0.00020390
2.40473107 -5.24257692 -11.78819806
0.00008360 -0.00002902 0.00027136
14.23751564 -18.33370729 10.36549172
0.00045519 -0.00085247 0.00039281
14.18192690 -18.24378834 13.39461472
0.00016997 0.00024680 -0.00051392
-6.74837814 -18.22437512 -7.57059753
0.00062420 0.00082991 -0.00042931
-8.28630683 -20.65531687 -6.27765588
-0.00128606 0.00035534 0.00020584
14.16324432 -8.53311911 18.45092891
0.00020604 0.00038961 0.00067304
11.62594383 -7.72801757 16.66913532
0.00061494 0.00005440 0.00016524
-1.16103841 -6.49475721 -15.33660626
-0.00002137 0.00019261 -0.00030328
-0.54281350 -5.75150837 -18.31831866
-0.00005002 0.00007121 -0.00036058