First atomset in PBE400 file s0005/md003.r
12.16294449 -11.97664487 -9.21209479
-0.00024764 -0.00011686 0.00012990
12.89171209 -3.51955995 1.98536742
0.00001292 0.00020612 -0.00029781
8.88032836 -4.05299460 -2.77957401
-0.00010869 -0.00020843 0.00021982
0.46771076 1.72034013 -5.43984242
0.00007119 0.00043212 0.00029657
5.66429684 0.36620505 -2.72208730
0.00030490 0.00025859 0.00001264
13.16538110 11.46281608 7.22041815
0.00036440 -0.00027639 -0.00028764
0.26465174 -3.30620740 -9.78861300
-0.00030380 0.00002079 -0.00031333
-4.50568072 -4.49727029 4.77965309
-0.00019936 -0.00030353 -0.00026568
4.85513968 -7.43051802 -14.82809897
0.00016497 -0.00026817 -0.00015230
-5.29327149 -7.94287926 -0.35691211
-0.00050302 0.00044103 -0.00019156
-6.60673057 1.94805613 -5.48708305
-0.00057955 0.00031671 -0.00016025
6.57283102 -6.02200499 -6.60733949
0.00000426 0.00011602 0.00017114
-9.63696345 6.55545859 9.81212926
0.00049897 -0.00019223 0.00046051
-0.63801721 -1.91289765 3.44357207
-0.00003271 0.00018566 -0.00035515
-13.49741570 7.30451143 -5.47325849
0.00024460 -0.00029110 0.00039503
0.20568446 -4.11639476 -4.25788523
0.00040098 -0.00028175 0.00008650
4.07114587 9.53659716 9.08156828
0.00021246 0.00006958 0.00024036
6.93501241 5.03393091 0.57992873
-0.00016295 0.00010355 -0.00000085
-1.75486361 4.85869660 9.96926616
-0.00042896 -0.00047096 0.00046595
-4.42908522 -14.80558430 10.00431177
0.00010811 -0.00007335 -0.00020693
-7.91653531 -16.38888380 -6.40468401
0.00024509 -0.00035213 0.00007141
7.38010734 -2.01090558 2.87785035
0.00018938 0.00063761 0.00005451
-3.72374337 -2.40025626 -1.32393763
-0.00001531 0.00029290 0.00008978
6.74072305 5.29123986 11.39980058
-0.00003790 0.00011444 0.00051671
-0.23268779 9.35150440 -0.95413489
-0.00003396 0.00020659 0.00014534
4.49049630 -2.62879178 -13.77279233
0.00025254 0.00006147 -0.00018942
6.76417826 2.40167634 4.97831627
0.00008172 0.00024117 0.00006678
2.09910555 1.48436917 8.01588703
-0.00008749 -0.00001911 -0.00050996
-9.85787993 13.66824287 -4.34136811
0.00013854 0.00058582 0.00048795
-1.00397398 -4.04335906 8.40977873
-0.00006197 -0.00009619 0.00003682
8.13755165 12.54074978 11.55848574
0.00010795 0.00037741 0.00001870
-8.04436522 -1.20062573 -15.00932803
0.00016534 -0.00011338 0.00012643
10.15434069 -5.02513778 8.51436283
0.00028609 -0.00005387 -0.00022352
-8.71801166 -3.09518896 -3.66423694
-0.00007615 0.00010333 0.00038279
-11.74319531 2.58911302 -2.39809280
0.00008357 -0.00014057 0.00029201
2.60485966 12.50414226 4.58598548
-0.00027914 0.00016766 0.00014822
-0.39054708 9.89913331 12.21044624
-0.00066363 -0.00011079 0.00053763
-4.88720459 -1.68156553 -9.10179690
0.00023716 -0.00039170 -0.00056432
-10.96553287 5.72675792 1.66009978
-0.00029953 0.00009855 0.00011070
7.94302039 7.64447862 5.33891838
-0.00012507 -0.00006984 -0.00075559
2.56235346 7.90817347 -6.41540192
0.00019046 -0.00007507 0.00037586
1.25941493 3.13675757 0.62200233
-0.00024625 -0.00013779 0.00022660
-9.52177053 11.48457209 0.99410568
0.00021991 -0.00029354 -0.00060555
-9.70140082 1.41774782 13.79650457
0.00012846 -0.00065280 -0.00004017
1.03790277 -9.06235311 -1.00997441
-0.00055486 0.00029423 0.00012914
-4.45118586 -6.48552681 -5.67635362
0.00011855 -0.00003225 0.00020343
11.30762473 -2.67547480 -7.62304920
0.00016269 0.00004358 -0.00061591
-5.88719737 0.30860880 3.17332899
-0.00014047 0.00035684 -0.00018796
-3.69198456 11.19761632 -3.94369825
-0.00016737 -0.00022807 -0.00028573
-4.49856488 -13.96615622 1.04550850
-0.00067807 -0.00039141 -0.00004567
-4.03053094 5.05389624 -2.16836784
0.00021905 0.00033199 -0.00026925
-2.44273989 5.73565458 15.34874017
-0.00031079 -0.00005305 -0.00026484
5.23817629 12.10270849 -4.51151545
-0.00008499 0.00002499 0.00016758
5.22429806 -1.51410993 -8.06604267
0.00032342 -0.00054656 0.00002528
8.08336116 10.73050557 0.69585737
0.00002602 -0.00033382 -0.00019395
-1.94217181 6.24691756 4.83197017
-0.00007798 -0.00005436 0.00006084
-15.08459737 -0.19583078 10.92177689
-0.00032697 -0.00011713 -0.00003827
-10.49126254 1.87549478 5.13793749
-0.00030153 0.00047666 -0.00066139
15.13920136 -7.04937629 8.44576641
0.00033952 0.00003240 0.00014538
7.14555483 3.08598678 -7.71434633
0.00009377 -0.00004399 0.00024722
13.56470554 -6.44149112 13.40011546
0.00001230 0.00037026 -0.00000365
-3.79385251 -10.07064304 7.35342616
-0.00023213 -0.00028643 -0.00015677
2.54276520 -6.17468977 3.47067107
-0.00007088 0.00047186 0.00018043
0.43339168 -8.36499265 -8.10934454
0.00008305 -0.00003952 -0.00046993
13.36164087 -11.15230339 -7.99480598
0.00075173 -0.00018070 -0.00217076
11.19026330 -13.45724583 -8.47953576
-0.00039976 0.00073646 0.00011891
11.32812562 -3.73708128 3.09740785
0.00008594 0.00050346 0.00060289
13.89354741 -4.99004620 2.38123029
-0.00036490 0.00012874 0.00022223
7.61137261 -2.68452482 -2.53754337
-0.00006926 -0.00009375 0.00014859
10.23101212 -3.70301554 -1.52631725
0.00034799 0.00010183 -0.00022022
1.49320350 0.17252321 -5.31473363
-0.00105395 0.00011105 0.00024053
0.18689519 1.94085135 -3.60152570
-0.00017807 -0.00113941 0.00011206
5.47138427 -0.27222348 -4.51403030
0.00023987 0.00077951 -0.00013791
6.92557011 1.69497116 -2.65068072
0.00143474 -0.00042267 -0.00045351
14.27676016 10.12818393 7.62386112
0.00055902 -0.00000103 0.00060480
14.16212158 13.00996215 7.56263101
-0.00056607 -0.00069034 0.00183633
0.06248175 -3.44117422 -11.62599666
0.00029532 -0.00078783 -0.00018463
-1.37392862 -2.82313044 -9.00891117
-0.00077310 -0.00031649 -0.00079602
-5.60838984 -5.99468606 4.68134593
-0.00074008 0.00033623 -0.00034455
-3.83247319 -4.39746867 3.06891576
-0.00005531 0.00001456 -0.00039261
4.43882374 -5.87367508 -13.78306151
0.00080857 0.00100771 -0.00125693
4.09058403 -8.66924280 -13.67760125
-0.00014708 0.00076400 -0.00006880
-4.82898215 -8.93198158 -1.87632617
0.00073979 -0.00001360 0.00051532
-3.62718785 -7.71895707 0.45073347
-0.00063114 -0.00150583 0.00050294
-7.77059424 2.85340378 -4.40460782
-0.00144660 -0.00170939 0.00077805
-5.69135432 0.81106838 -4.40972719
-0.00049266 0.00041445 -0.00055651
6.34597214 -7.70436241 -7.31228034
-0.00055227 0.00000801 -0.00062863
7.17854154 -6.09453967 -4.89554026
0.00064312 -0.00037539 -0.00030878
-9.55306620 4.79462447 9.37923559
0.00011927 -0.00047958 0.00092015
-9.64089068 6.95760214 11.58988647
-0.00051556 0.00057189 -0.00004837
-0.00552716 -3.66916867 3.89684436
-0.00069699 0.00025570 -0.00169320
0.66249159 -0.93039490 2.56897468
-0.00012306 -0.00026566 -0.00001739
-14.53458270 5.76772430 -5.89703191
0.00031090 0.00019207 -0.00049612
-11.81977806 6.85784491 -6.13414487
0.00057808 -0.00037500 0.00083610
1.50001846 -4.99624219 -5.24420335
0.00098785 0.00011944 0.00056768
-1.46502204 -4.69034241 -4.95742159
0.00011618 0.00120720 0.00031941
4.82416574 8.77908351 7.56778281
0.00015257 -0.00085024 0.00056028
5.71006122 10.03880929 9.94136594
-0.00039543 0.00038519 0.00082177
8.26027127 4.65114572 1.78850333
-0.00147209 0.00094725 0.00171692
7.17212076 6.79635605 0.24279203
-0.00039987 0.00020792 -0.00047641
-2.38519614 6.72092839 10.24072871
-0.00075736 0.00043992 0.00096269
-3.09760305 3.81833271 10.68409367
0.00090146 -0.00200710 0.00018642
-4.01754560 -13.01714926 10.25114920
-0.00051470 0.00034432 -0.00056011
-5.69597589 -15.37220299 8.84152935
-0.00075975 0.00085285 0.00013115
-7.22911217 -14.68935227 -6.10061495
0.00099824 -0.00074628 0.00022415
-6.41410387 -17.43884576 -6.73024324
-0.00007078 -0.00069936 -0.00026359
7.00620535 -0.41447131 3.82072404
0.00017533 0.00016825 0.00075845
6.24242903 -1.55030419 1.49731217
-0.00074850 0.00033657 0.00078430
-2.99661898 -1.38554982 -0.01210672
0.00005979 -0.00000227 0.00018313
-2.28921698 -3.03658832 -2.32742286
-0.00070546 0.00118823 -0.00089701
6.39598916 3.61526932 10.67102235
0.00050125 0.00079240 -0.00063760
5.44115333 6.35079769 10.55448745
0.00153631 -0.00019327 -0.00191442
0.02366186 10.64034285 -2.19943869
-0.00045303 -0.00006283 -0.00032655
1.39295109 10.05218568 -0.05295946
0.00126595 0.00029511 0.00042122
6.19617176 -1.97065493 -13.33017225
0.00005392 0.00018907 0.00157927
3.58008601 -0.96496806 -14.06515793
0.00129277 0.00040471 -0.00050609
8.26581013 2.96272091 5.77175201
0.00027664 -0.00037432 -0.00030235
5.78990481 2.11285155 6.46258200
-0.00082054 0.00058581 -0.00053176
1.27614241 0.50574536 6.64047896
-0.00033977 -0.00020567 -0.00009862
0.83983794 2.64226763 8.78645767
0.00000364 -0.00050897 0.00095197
-10.13919382 12.12559878 -3.15121827
-0.00110382 -0.00044050 -0.00130319
-11.59001964 14.29656235 -3.90250832
0.00002448 -0.00072156 0.00046849
-2.64877243 -3.50037375 9.11287763
0.00007111 0.00051109 0.00063059
-1.75174138 -4.73259590 6.82651730
0.00016099 -0.00017670 0.00001553
9.26018208 13.12296570 10.19684945
0.00078081 -0.00034098 0.00025062
9.31886911 12.09855373 12.98961339
0.00046491 0.00109105 0.00100928
-9.39656538 -0.58282572 -16.06897738
0.00038584 -0.00032340 0.00008009
-8.36501030 -3.01712816 -14.97767749
-0.00084969 0.00005877 -0.00020093
9.01724355 -6.22495840 7.40605449
0.00060635 -0.00030093 -0.00002942
8.99770516 -4.61696988 9.88617811
0.00040852 -0.00000660 -0.00032453
-7.68599138 -3.44552887 -2.13077759
-0.00033881 0.00018841 0.00077091
-9.95621056 -4.45999942 -3.58769816
0.00014087 -0.00034459 0.00000229
-11.76484758 3.56554687 -0.83860708
0.00020124 -0.00027092 -0.00005667
-10.99480090 0.93706803 -1.97429737
-0.00032709 -0.00059536 0.00076292
3.52914617 12.19381885 6.16690464
0.00044425 -0.00026135 0.00038067
1.46061474 11.04941351 4.57368249
0.00078019 -0.00028799 0.00055401
1.12994725 9.02750216 11.69727100
-0.00004816 -0.00005645 -0.00131995
0.19688699 11.40554495 11.52307261
-0.00072793 0.00105795 0.00109373
-4.53667718 0.10414145 -9.05270221
0.00044428 -0.00056215 0.00044171
-6.62481989 -2.02928411 -8.57669502
0.00051429 -0.00019592 0.00072885
-10.26387599 7.44747260 1.44540565
-0.00046099 -0.00008231 -0.00034073
-10.37532785 5.00762559 3.27589189
0.00102248 0.00071583 0.00011764
7.37908145 8.88636135 4.14257288
-0.00004197 0.00110705 0.00153763
9.06577297 8.40093461 6.62315377
0.00034085 -0.00039394 0.00108170
3.97289641 6.73301959 -6.72985185
0.00059778 0.00060092 -0.00002374
1.33479700 6.82665221 -5.47857575
0.00094108 -0.00069803 0.00064434
1.69196415 4.57878542 1.71337161
0.00093555 -0.00038977 0.00003063
2.40370710 3.53425204 -0.87489965
-0.00026224 0.00122426 0.00116904
-10.39618305 12.07771829 2.62945019
0.00106494 -0.00130478 0.00009804
-7.86887792 10.75191840 1.42770059
-0.00030753 -0.00030486 -0.00123685
-9.68511293 1.08336612 11.92056258
-0.00060565 0.00131833 0.00015580
-7.95425441 1.13996764 14.39852459
-0.00004741 -0.00007888 0.00010599
2.40588438 -8.89667734 -2.23732547
-0.00043674 0.00086548 0.00002252
1.54839703 -7.99924280 0.45716509
0.00001523 -0.00119732 0.00040882
-6.05826173 -6.29285480 -6.57197429
0.00026823 0.00070051 0.00079697
-4.98260427 -5.70714761 -4.01174340
-0.00039924 -0.00012563 -0.00065437
11.53864848 -2.30562317 -5.82283983
-0.00037316 0.00044765 -0.00126083
12.17977626 -1.18303645 -8.41791852
0.00141743 -0.00052651 -0.00079279
-5.85550076 1.72074951 2.01831644
0.00022037 0.00051231 -0.00057916
-4.20206230 -0.31028755 3.64849655
-0.00038886 0.00041147 0.00165379
-5.05425162 9.91097426 -3.61488425
-0.00019564 0.00060468 0.00139930
-4.63138315 12.12162933 -5.18324154
-0.00046202 0.00029236 0.00162943
-3.48920550 -12.77967222 0.03173501
0.00032198 -0.00018725 0.00010365
-3.29793555 -15.29803354 1.58300651
0.00081272 -0.00036932 -0.00090202
-5.36518457 5.91549186 -1.24771215
0.00094215 0.00035991 0.00018735
-2.43023640 5.50324049 -1.41793925
-0.00000145 -0.00010460 -0.00053694
-1.06746535 4.53772774 14.90383195
-0.00076517 -0.00046344 0.00005163
-2.05232172 7.37747921 14.54444726
0.00008128 0.00028612 0.00068630
5.40302557 10.21181289 -4.34609213
0.00214768 0.00036840 -0.00183416
3.47232387 12.38009678 -5.05799672
0.00064088 -0.00189700 -0.00114111
4.02285136 -2.46848317 -9.08930431
-0.00011386 0.00011134 0.00049334
6.43611742 -2.91144852 -7.74243593
-0.00094446 -0.00166699 -0.00032375
9.45528308 10.52857794 -0.56193542
-0.00012491 0.00002781 -0.00035666
6.88435041 11.89395817 -0.05987871
-0.00079411 -0.00146890 -0.00072485
-0.16989839 6.79194862 5.11347297
0.00013120 0.00004909 0.00055720
-2.13078948 4.81018154 6.02815041
0.00071712 -0.00081988 0.00006081
-14.52386432 -0.13664105 12.76730340
0.00134696 -0.00050649 0.00043399
-13.71336560 -1.10073977 9.97963010
0.00096773 0.00273736 0.00144193
-8.65721696 1.39742258 4.86603753
0.00016167 0.00025799 -0.00061990
-11.39207658 1.34977863 3.64559082
0.00038643 0.00031484 -0.00072756
15.71619632 -7.53248582 10.14680919
0.00023580 0.00024913 -0.00049631
13.33420217 -6.51171965 8.65713850
-0.00038867 0.00075479 -0.00060734
6.08350674 1.56852966 -7.60890002
-0.00025573 0.00013537 0.00029496
7.27193626 3.49638998 -9.49252522
-0.00009181 -0.00023022 -0.00005659
12.16633510 -7.64081678 13.52358854
0.00137237 0.00007336 0.00042298
13.05475610 -5.05448605 14.58494578
-0.00042353 -0.00008337 0.00022362
-3.41399239 -9.82837069 5.49030680
-0.00031447 -0.00063303 0.00058938
-4.64650944 -8.65724434 8.00178431
-0.00075943 -0.00027809 -0.00009754
3.98949719 -5.04932103 3.56752218
0.00008193 -0.00045170 0.00042024
2.74377675 -6.77759993 5.23570244
0.00011911 -0.00030031 0.00036246
-0.90652426 -9.32635402 -8.94812304
0.00038311 -0.00073863 -0.00017797
0.25405797 -6.68040353 -8.99722881
0.00095806 -0.00020226 -0.00111928