First atomset in PBE400 file s0013/md025.r
-2.35534353 -23.09457977 16.14435097
0.00020585 -0.00038537 0.00014641
13.20605420 -1.70481553 25.34707786
0.00023989 0.00019475 0.00006535
15.70992747 -11.57475006 9.58899994
-0.00012057 -0.00004411 0.00014405
-15.72210361 -8.19310700 5.73693882
-0.00003489 -0.00005046 -0.00014591
-6.04139154 -13.56847185 15.07129439
0.00019089 -0.00002457 0.00007523
9.70150597 1.22850405 5.84924507
-0.00025833 0.00009691 -0.00032382
25.06054452 5.24154014 -3.95567640
-0.00000978 -0.00031018 -0.00001955
2.46983886 0.22421204 12.54227680
-0.00018085 -0.00004194 -0.00026674
-8.38173950 -6.35655101 1.00644425
0.00004427 0.00004124 0.00004246
-20.99879213 13.97129699 10.19469686
0.00033189 0.00021147 -0.00013846
-2.99884084 -7.74740277 0.15055379
-0.00039272 0.00036391 -0.00010384
11.21282559 12.87321522 -4.67438476
0.00006811 0.00014152 -0.00008789
-22.89717044 5.51054486 5.97746239
0.00030130 0.00044276 -0.00026954
-14.98808454 14.60796345 -0.64634250
0.00007387 -0.00013673 0.00016001
2.61097061 10.60000192 -16.61100149
-0.00020218 -0.00044063 -0.00004632
21.70026419 -6.67196716 16.24421756
-0.00005417 0.00006109 -0.00006913
-6.69710425 2.21622828 2.26729405
-0.00004996 0.00000055 -0.00004243
23.28838960 -0.57472689 -15.82776349
0.00006506 -0.00019620 -0.00015322
-8.29113669 -16.44650512 1.21369856
0.00005003 -0.00011372 -0.00010274
8.46655450 20.26068460 22.49790541
0.00010018 0.00001600 0.00024492
-8.39002536 20.49866774 6.77785554
0.00028139 0.00024263 0.00004208
14.39017263 17.25404231 -4.59904953
-0.00013333 -0.00019110 0.00051106
5.20195769 -11.99656717 -6.46374233
-0.00031104 0.00037291 -0.00003506
18.71768574 -2.01397970 -13.32894086
-0.00002979 -0.00021927 0.00034536
24.69594206 -5.40912965 7.60166314
-0.00004929 -0.00007801 0.00001207
4.67525657 -3.70584878 10.69331417
-0.00001029 -0.00027876 -0.00025297
-16.33591294 6.47311764 0.88388971
0.00013971 -0.00011995 0.00007060
-6.45304607 -3.93589793 -8.64243640
0.00031937 -0.00021138 0.00002400
9.79960334 0.96230767 -8.19261867
0.00024430 0.00010497 0.00005230
-8.95615444 0.18529073 -2.93799380
0.00018621 -0.00004949 -0.00021629
1.39049643 -23.96159831 -2.14697430
0.00015541 -0.00029514 0.00012919
-11.56335006 10.68021809 12.93327944
-0.00013115 -0.00006984 -0.00005709
-11.16205016 -9.44681604 3.76951448
0.00007694 0.00010333 0.00024031
-9.08148014 7.68958822 -3.99003997
0.00028793 -0.00008400 0.00005493
-10.00538539 3.09561204 12.89464046
0.00000380 -0.00025707 -0.00014407
13.92848736 -6.02606537 10.68947990
-0.00036519 -0.00007365 -0.00003702
9.59647715 -2.09630153 -13.91878229
0.00005011 0.00002091 -0.00003126
4.98130093 3.62607304 15.41527243
0.00015836 0.00021042 0.00020102
-6.43428631 -18.91536204 6.97883425
0.00010975 -0.00012089 0.00009961
6.13899099 17.43324588 -8.52093547
-0.00022588 -0.00017944 -0.00009087
26.40619953 -6.96196293 3.36704986
-0.00023322 0.00010581 0.00008043
4.82882304 2.98116854 4.54471593
0.00005498 0.00020620 0.00003247
8.55259572 31.31232212 -7.58911722
-0.00005223 -0.00006045 0.00011679
-5.63574239 -13.67668723 5.33662119
0.00024766 0.00001630 -0.00025642
-3.92680301 13.07632983 -4.89783611
-0.00055671 0.00036541 -0.00035667
-23.29687071 -11.54467973 15.30949121
0.00009087 0.00019435 0.00009322
-12.18826316 -17.63920770 -16.50127938
0.00008792 0.00008680 0.00020205
-1.21028760 11.55003513 3.20164972
-0.00010824 -0.00016900 0.00031199
-2.02688387 4.40374851 9.88372956
-0.00024717 0.00022199 0.00025978
-13.93243977 4.62365626 -26.28259675
-0.00012029 0.00012968 -0.00033250
-18.24920250 11.15758763 -1.28695986
-0.00059691 0.00002058 0.00023841
-7.30486649 3.18235315 -6.49570590
0.00031881 -0.00017660 -0.00008501
9.39051471 -8.40413699 11.54001691
0.00012340 -0.00028987 -0.00019408
-3.00967964 -2.86648702 -25.57894748
-0.00002182 -0.00008224 0.00001874
9.91588721 -3.53443124 -5.71228429
0.00015658 -0.00012953 0.00049862
-12.57953818 8.84589552 2.94022191
-0.00029864 0.00009880 -0.00010961
21.43702549 29.38457843 -8.91331897
-0.00028410 -0.00009175 0.00005479
2.78935257 7.96536631 -11.19738302
-0.00012894 -0.00006196 0.00020978
-15.06561501 -17.42948084 -12.52761050
0.00010470 0.00010822 -0.00017444
-1.88722683 -0.46173591 -20.98651830
-0.00001685 -0.00005112 -0.00016864
-0.16359087 9.62960846 21.60261032
0.00002943 0.00023735 -0.00013997
4.21651129 -24.75421597 1.94436436
-0.00003135 0.00030183 0.00001855
-3.41240366 -7.30283833 10.75924450
-0.00005056 0.00011476 -0.00054264
2.41108430 -4.73735799 -5.45886163
-0.00011247 0.00013359 -0.00023517
-1.86371562 -21.34008161 16.14551906
0.00053123 -0.00132264 -0.00018211
-4.12978209 -22.97349543 15.55201582
0.00010253 0.00016575 0.00037311
14.09801873 -1.60091427 27.02507137
-0.00031716 0.00043353 0.00116155
14.12354079 -0.31800030 24.44149950
0.00047513 0.00066929 -0.00001370
15.65996581 -9.74618009 9.71195346
0.00092848 -0.00052388 -0.00039340
14.09423100 -12.23613781 10.17585559
-0.00066185 0.00135828 0.00058383
-15.45459516 -8.27681723 7.59536359
-0.00131657 -0.00008955 -0.00045441
-14.04827171 -8.54357829 5.11828439
-0.00039061 0.00013854 0.00040077
-6.93411331 -12.66933815 13.69502012
-0.00115238 -0.00040043 -0.00073616
-7.11798024 -14.98951076 15.67918641
-0.00032326 -0.00011251 0.00008949
9.46949756 -0.20451799 7.27873939
0.00021474 0.00105278 -0.00077370
10.64192614 0.38215228 4.51259574
0.00011395 0.00043686 -0.00142846
24.74330433 6.49213610 -2.58751855
0.00031759 -0.00019048 0.00060130
23.87651729 5.72166534 -5.27284844
0.00080134 0.00068473 0.00054528
0.76661219 0.86615441 12.61647566
-0.00142114 -0.00076452 -0.00080732
3.39274608 1.37369351 13.66558719
0.00147185 0.00047929 0.00036509
-6.56990467 -7.12985476 0.87696252
-0.00046036 0.00013089 0.00094218
-8.10224659 -4.54758773 1.46302377
-0.00018920 -0.00124479 -0.00021394
-21.47764264 13.52313386 11.86926062
0.00029715 0.00033937 0.00036413
-21.38537203 15.78401486 10.04954408
-0.00028326 0.00059377 0.00027933
-3.48081808 -8.62733022 -1.36951340
-0.00063061 -0.00049457 -0.00015851
-2.67198454 -6.00661974 -0.49634042
0.00062101 -0.00015859 -0.00038943
10.30936604 13.05675873 -3.01505187
0.00038821 -0.00046408 0.00116842
11.13372592 10.95067091 -4.86220517
-0.00059606 0.00062898 0.00018986
-22.06150229 7.37628649 6.04100876
-0.00083081 -0.00040847 0.00075772
-21.47767024 4.33491765 5.73827703
-0.00040658 0.00015546 0.00110557
-16.55532814 13.63758216 -0.75506474
-0.00046675 -0.00067623 -0.00017674
-14.55054147 14.68617127 1.13317813
-0.00005153 0.00032688 -0.00001182
4.44579644 10.74578987 -16.89804285
-0.00033998 0.00081715 -0.00040205
2.35486844 11.97867370 -15.26754684
-0.00081740 0.00095703 0.00011748
21.71275115 -7.04106178 14.36418134
-0.00121346 0.00013199 0.00021278
23.54354375 -6.22136812 16.89932624
0.00006398 0.00039895 0.00059459
-4.86456948 1.89032450 2.08617674
0.00077610 -0.00045984 0.00051558
-6.53944237 2.80277509 4.13447140
-0.00043333 0.00035924 0.00122140
22.87759387 1.23862563 -14.99087447
-0.00013866 -0.00033614 -0.00008575
22.95939234 -0.18548521 -17.63760319
0.00076470 -0.00071854 -0.00023448
-8.36207225 -18.44787624 1.32479955
-0.00124485 -0.00032750 -0.00020297
-6.78394144 -15.96243639 2.28496021
0.00090571 0.00038289 -0.00020003
10.00498015 20.77636505 23.45373657
-0.00016680 0.00013832 0.00071287
8.24385522 18.41406628 22.51939320
-0.00000239 -0.00031243 -0.00063286
-8.25182059 18.68514746 6.58037979
0.00048837 0.00001993 0.00034031
-6.85444004 21.01190341 7.76688611
0.00090636 0.00037429 -0.00071090
13.48030637 15.76250631 -4.90900210
-0.00075871 0.00054667 -0.00068156
14.95835894 16.81217705 -2.77873786
-0.00059640 -0.00035053 -0.00033208
3.54209333 -11.43325300 -7.21597587
0.00038773 -0.00008462 -0.00064178
6.03262379 -10.31515971 -6.33627844
0.00039396 -0.00014773 -0.00027702
20.39077677 -1.26094355 -14.09937260
-0.00041008 -0.00125817 -0.00045375
18.12628998 -1.15179470 -11.83724373
0.00005189 -0.00062720 -0.00062725
25.33257918 -6.08625049 5.96234048
0.00037109 0.00016309 -0.00000676
24.28345830 -3.65906613 7.52979333
0.00059366 -0.00052590 -0.00048521
3.54484001 -4.33304032 9.45482860
0.00030617 0.00078332 -0.00025228
3.87168923 -2.04246406 11.12190884
-0.00002117 0.00072466 -0.00082057
-14.68729410 7.34856593 1.68853132
-0.00021453 -0.00082781 -0.00142898
-16.75981185 8.02381594 -0.20028397
0.00070127 0.00017520 0.00026432
-4.76716131 -4.76066050 -8.51334533
0.00074005 0.00000672 0.00056538
-7.21332536 -4.43095495 -6.99868035
-0.00183010 -0.00002110 0.00174711
8.28341973 1.96270355 -7.90619312
0.00002518 0.00021040 0.00097445
9.67956929 -0.61833167 -7.03907968
0.00038295 0.00020883 -0.00001197
-8.24613050 1.19379563 -4.34382970
0.00013514 0.00073191 -0.00018391
-7.66513683 -1.14986369 -2.44301421
0.00065565 -0.00031302 0.00089829
2.85020703 -24.03098732 -0.68499328
-0.00030411 0.00021999 0.00016708
1.25652981 -22.29055655 -2.99857158
-0.00017992 -0.00022818 0.00015113
-12.51744391 12.29525257 12.62548753
0.00032066 0.00035910 -0.00017668
-11.96816054 9.83123850 14.55552122
0.00005310 0.00128624 0.00024909
-11.56402593 -11.30412254 3.34029258
0.00040576 -0.00051578 0.00075376
-10.25766174 -8.71394776 2.24444517
-0.00019300 -0.00015897 0.00117185
-10.57401108 6.66805818 -3.61764166
-0.00013578 -0.00052193 -0.00102532
-8.53133140 7.94075521 -2.24236160
0.00024880 -0.00049929 0.00084803
-11.07364180 4.56833280 12.54314175
-0.00020197 -0.00036682 0.00060340
-11.34628855 2.25647886 13.95062637
0.00033102 0.00095717 -0.00042008
13.39859165 -4.54924036 9.68163556
-0.00021778 0.00084666 -0.00024688
15.20967599 -5.56807755 11.90440734
-0.00002466 -0.00059114 0.00023786
9.62129665 -1.00132061 -12.44915281
-0.00002387 0.00064158 0.00018876
8.06695827 -3.08722839 -13.72838280
-0.00007977 0.00059641 -0.00088402
4.31779562 3.63234903 17.21799008
-0.00002508 0.00068421 0.00071449
4.81806073 5.31826646 14.60866106
0.00018857 0.00038912 -0.00093016
-6.03998389 -17.23215433 6.12513845
0.00062249 0.00089303 0.00033970
-8.11777467 -18.65089583 7.74570669
0.00063021 0.00103448 0.00039111
5.47751591 18.30860420 -10.03697469
0.00047268 0.00065560 -0.00038716
7.57040820 18.34472238 -7.72428608
0.00020037 -0.00052581 0.00027378
28.18299256 -7.24372246 3.88860403
0.00004742 -0.00123989 0.00057371
26.51421720 -5.15081514 2.78815420
-0.00016272 -0.00108358 -0.00037025
5.47169979 4.15762041 3.33946202
-0.00055819 -0.00029827 0.00119245
6.31974004 1.98633054 5.10244769
-0.00001670 0.00103489 -0.00025397
6.91953428 32.30295567 -7.77862895
-0.00036400 0.00010632 0.00075383
8.50836862 30.07125111 -6.29411796
0.00024542 0.00081729 -0.00076375
-6.61474859 -12.62222413 6.67007388
-0.00043375 -0.00087532 0.00062444
-4.40150818 -12.67901900 4.41910799
0.00139799 0.00056205 -0.00042112
-3.23400055 14.61258410 -6.01222230
-0.00003184 0.00024265 -0.00079791
-5.13744650 12.19106109 -5.94067324
-0.00056489 -0.00047566 -0.00017242
-23.07034394 -13.26565838 14.60975479
-0.00095923 0.00007521 0.00098718
-24.75678708 -11.37388957 16.41737128
-0.00112768 -0.00114475 0.00093574
-12.53191978 -19.38262550 -17.06829944
0.00133471 0.00045777 0.00048095
-13.39895349 -17.41743538 -15.01393353
0.00116071 0.00033682 -0.00009940
-0.74137502 13.12186019 2.18943115
0.00025022 0.00055607 -0.00075088
0.26820935 11.35489778 4.41957575
-0.00033259 0.00017919 -0.00040639
-3.67058743 4.07526579 9.07547136
0.00094842 0.00025305 0.00042105
-1.07096368 5.08291946 8.51378699
0.00037849 0.00028468 0.00005930
-13.06600818 2.95076606 -26.11342492
-0.00066233 -0.00118253 0.00070866
-15.09200051 4.81537981 -24.74687442
-0.00055273 -0.00006553 0.00002621
-20.00620765 10.99537805 -0.74068181
0.00030756 -0.00122257 0.00006923
-18.48509173 11.21034549 -3.12550782
0.00112283 -0.00006806 -0.00073285
-6.92282737 4.74567580 -5.65400360
0.00000594 0.00100590 -0.00053475
-8.52230727 3.27920043 -8.05849619
0.00037237 -0.00022670 0.00028640
10.96965864 -7.54258697 11.22560802
-0.00053881 -0.00084370 -0.00097133
8.14413461 -7.48737898 12.60203254
0.00043003 0.00021249 0.00026461
-1.26565133 -2.08337390 -25.65920651
-0.00036119 -0.00013722 -0.00006806
-3.32677948 -3.45581961 -27.29054015
-0.00003536 0.00043680 -0.00091810
11.53819756 -4.45819055 -5.47511767
0.00030196 -0.00088933 0.00031952
9.08625705 -3.63824872 -4.01094091
0.00030994 0.00054557 -0.00149991
-12.42077644 7.84268042 4.68211316
0.00108339 0.00029963 0.00031335
-11.04868340 8.27735251 2.17686646
0.00076739 -0.00068312 -0.00057567
20.16318857 30.80998306 -8.95899694
-0.00041326 -0.00039522 -0.00029286
21.29681422 28.59764564 -10.66928873
0.00036411 -0.00034091 -0.00065066
1.36705313 6.89626871 -10.49952746
-0.00069473 0.00083073 0.00070544
2.55130085 7.39202063 -13.05022398
0.00109396 0.00092196 0.00099653
-15.01293203 -16.80058437 -10.75440860
-0.00053925 -0.00005148 0.00091672
-15.49602663 -19.18541621 -12.44242465
0.00054301 -0.00009788 -0.00036374
-1.04859444 0.01966018 -22.66293545
0.00027732 -0.00019322 -0.00042578
-2.79477003 -1.91567303 -21.78288514
0.00046835 -0.00062965 0.00115546
-1.47861088 10.46824611 20.52237371
-0.00010458 -0.00090045 -0.00107027
-0.74767296 9.75637592 23.36694816
-0.00021782 -0.00002054 -0.00026370
4.53272839 -23.18392502 2.89529502
0.00041227 -0.00020865 0.00004570
5.95232679 -25.33520213 1.34647476
-0.00074085 -0.00029601 -0.00064752
-3.56840613 -5.44485868 10.29512428
-0.00092089 0.00005178 0.00019978
-2.52172625 -7.45546101 9.14854049
0.00077304 0.00037247 -0.00005229
4.16005198 -4.55787621 -6.18886072
0.00051357 -0.00095701 -0.00013025
1.91300327 -3.30386900 -4.32080677
0.00023817 -0.00084275 -0.00006453