First atomset in PBE400 file s0002/md014.r
-2.47803489 -29.12679291 4.66122891
-0.00002645 -0.00005688 -0.00026302
3.18042509 1.28040755 4.56084861
-0.00019421 -0.00018087 -0.00002663
18.48438110 11.56927250 1.69556726
0.00005442 0.00044201 0.00001742
-3.84402401 0.14233552 9.92121284
0.00015049 0.00006629 -0.00016963
-12.84812702 2.64436640 6.55005014
0.00009108 -0.00014357 0.00032619
15.61271692 -3.84420361 8.07136660
0.00007231 0.00026802 -0.00017840
-4.64389751 7.33355654 -4.81225480
-0.00006558 -0.00010610 -0.00023556
-3.45640767 -3.01027157 -1.69997832
-0.00015867 -0.00010251 -0.00012232
6.03310707 1.54695234 -8.74853014
-0.00031257 0.00014393 0.00006154
-15.70744740 -16.15255147 -8.13319298
-0.00012254 0.00001276 -0.00019439
16.21025375 -6.23264425 -2.14224049
0.00027111 -0.00012779 -0.00020891
-3.08548173 13.16280656 8.04770820
-0.00003779 -0.00016785 0.00025824
16.02310743 -7.27616362 2.80425164
-0.00015256 -0.00008793 0.00014995
1.39420582 -1.41479958 0.21779120
0.00031755 -0.00002912 -0.00032346
-8.59249741 10.22447761 -2.33022633
-0.00011139 -0.00012069 0.00016277
-1.77146336 -17.01435703 -10.21406266
-0.00009851 -0.00053705 -0.00023677
2.60184927 -8.46352181 -5.94798802
-0.00042162 -0.00001705 -0.00002419
2.46749614 6.35598838 -1.33026715
0.00003605 0.00052775 0.00009292
-12.77474536 -2.50577796 1.02143395
-0.00028392 0.00006783 0.00007715
-8.32558728 1.32488858 2.37385966
-0.00011131 0.00014854 -0.00037102
14.51332329 2.49978993 -5.17135201
0.00029233 0.00001009 0.00008820
10.97199884 -8.18982762 13.92748539
0.00023472 -0.00027167 -0.00027556
-8.88370745 7.67142490 -13.24178864
0.00024835 -0.00037330 0.00024781
3.35299145 10.27860653 -19.62714931
0.00011400 0.00000334 0.00032074
-8.40813086 -8.73355953 -13.74407118
0.00001615 0.00020441 -0.00003476
1.44149373 -12.81172575 -4.21541562
0.00002474 0.00020628 -0.00008689
-12.26813905 -0.16368135 14.17968596
0.00014367 0.00006515 0.00014704
2.32587642 5.83634913 6.40631835
0.00035183 -0.00009962 -0.00000406
-7.44358987 3.46892582 7.70185551
-0.00000732 0.00033236 0.00010796
11.52594913 5.77101859 -2.36103601
-0.00025097 -0.00019417 -0.00016935
9.08389887 -3.74463417 -3.97994928
-0.00032050 0.00002139 0.00010616
-2.28699809 1.72484380 -9.19547283
-0.00026054 0.00008999 0.00038926
-2.57845035 7.69951444 8.15602766
0.00026080 0.00007877 0.00024745
-5.80344567 10.94161012 -9.84984587
-0.00023597 0.00051015 -0.00013895
-15.53338149 12.76986940 2.11526812
0.00002994 0.00010739 0.00000942
7.82099778 14.71749771 -2.91688170
-0.00027144 0.00005665 0.00015410
0.61529179 -4.01279446 -5.83426814
-0.00016928 -0.00032239 -0.00002082
-15.61581499 -12.28917844 9.48588034
0.00030266 -0.00014448 -0.00007184
-11.02007618 -18.39136021 13.84279763
-0.00003542 -0.00000819 0.00024078
15.61748125 -9.60106283 -6.40409709
0.00050404 0.00007464 0.00022468
4.53596402 22.57623927 18.96680430
0.00001566 0.00022237 0.00022405
6.59592177 5.60125389 -13.83385043
-0.00018639 0.00022645 -0.00008235
8.73017315 -6.16188649 8.29073863
0.00047145 0.00015479 0.00017089
-2.42203905 3.97636428 0.83323944
-0.00022075 0.00003438 0.00037365
-10.96415370 -15.47385964 2.63574515
-0.00025253 -0.00035553 -0.00001683
0.22361620 12.68863164 0.77105541
-0.00001697 0.00012988 0.00024424
-20.81665647 9.67640030 12.74332246
0.00006391 -0.00003758 -0.00001678
4.18498243 -6.08653790 6.39482749
0.00022099 -0.00020747 -0.00023353
5.55620258 15.59727132 -10.57241102
-0.00017521 0.00015223 -0.00006386
-4.54658348 -4.88789782 -8.65982275
-0.00004874 -0.00023429 0.00027339
10.76069928 -7.15642289 3.58693506
-0.00001500 -0.00012178 -0.00004064
11.18795781 -1.87128137 9.31930137
0.00025732 0.00009835 0.00028799
6.81219698 -13.02351245 19.10933161
0.00005119 -0.00019071 -0.00020977
3.19906335 20.80307462 -10.99109648
0.00021821 -0.00005715 -0.00011550
3.53335099 -6.20838854 1.04408844
-0.00004813 0.00009975 -0.00018079
6.29917219 3.31656413 -2.26430214
-0.00034827 0.00006388 0.00001634
-5.12662576 7.16682853 3.64773135
0.00007142 -0.00001975 -0.00033382
-11.11906384 -12.46696846 -16.59615492
0.00002961 0.00049703 -0.00018415
2.71384667 -10.93893204 8.22526556
0.00007249 -0.00033026 -0.00034863
-1.26592973 14.75871660 -10.84556210
0.00015518 -0.00007388 -0.00001938
-9.68992749 -4.34664268 -6.26448706
0.00001109 -0.00030675 -0.00014666
0.99568207 -2.43160686 7.66297029
0.00024788 -0.00000237 0.00012373
19.54839497 1.74146089 -3.94970072
-0.00028302 0.00004541 0.00020586
-15.96740759 1.58545004 2.27944460
0.00001189 0.00015208 0.00015114
-2.38972064 -30.59462738 5.74274293
-0.00159268 0.00023976 -0.00058195
-1.72803323 -27.76723440 5.74732296
-0.00039377 -0.00005672 -0.00018250
4.89039385 1.56139187 3.82436241
0.00021639 0.00048385 0.00066886
2.74113120 3.27800420 4.98790562
-0.00036751 -0.00005721 0.00100222
17.35791951 12.87118268 2.52519398
-0.00068087 0.00060797 -0.00042462
17.43617056 11.38036813 0.11635210
0.00001804 -0.00014103 -0.00009728
-2.20060633 -0.82760053 9.72856226
-0.00092159 -0.00188756 -0.00042202
-3.60712907 1.02189351 11.59863324
-0.00085418 0.00126272 -0.00045516
-13.01472043 0.97370393 7.20804049
0.00060990 -0.00001079 -0.00019660
-13.91808644 3.70916820 7.59235077
-0.00023204 0.00014232 0.00092835
15.98777401 -5.50630319 8.86718300
0.00048677 0.00077264 0.00090165
17.04155138 -2.72199236 8.42954983
-0.00045478 0.00062754 0.00096781
-4.80308779 5.75516247 -3.92913483
0.00043314 -0.00036786 -0.00026202
-3.00883975 7.44696974 -5.87175624
0.00066489 0.00005007 0.00036463
-2.64271841 -2.14931087 -0.32899059
0.00042477 -0.00002429 0.00005140
-3.69347743 -1.57817611 -2.89032515
-0.00012782 0.00044645 0.00010624
5.64732570 1.23245275 -6.91897685
0.00001036 -0.00005074 0.00028103
7.79133814 0.92875106 -9.11500113
-0.00037658 -0.00136131 -0.00074022
-16.79439924 -17.54230601 -7.38112688
-0.00033490 -0.00000003 -0.00003750
-14.00535188 -16.68563943 -8.71828695
0.00097890 0.00032277 -0.00033593
17.87829881 -5.25377019 -2.17921901
0.00036625 -0.00142567 -0.00013871
16.08505271 -7.03746854 -0.50768889
0.00001465 0.00026089 -0.00087349
-4.70921473 13.18025837 8.92813556
0.00002743 0.00032450 -0.00024710
-2.14779340 13.74230671 9.51756237
-0.00045499 0.00039178 0.00089009
17.02596451 -5.77564208 3.47163018
0.00087796 -0.00121867 -0.00003511
14.25775282 -7.14864288 3.20906922
-0.00008312 -0.00071952 -0.00035032
1.17170456 -0.27470507 1.64600986
0.00024025 0.00009588 -0.00009823
2.58389660 -0.25886116 -0.61121149
0.00055422 -0.00021947 0.00082080
-7.31002495 8.96739878 -2.97496809
0.00084965 0.00025657 0.00028544
-10.25462918 9.37285890 -2.47163191
-0.00018259 -0.00039611 0.00038430
-0.01829147 -16.16483407 -10.35997097
0.00120146 0.00013825 -0.00051192
-2.56128915 -16.31819678 -11.78490954
0.00024465 -0.00115268 -0.00058792
4.10191526 -7.90145614 -4.98639284
-0.00004907 -0.00018705 -0.00082867
2.05820062 -10.12542448 -5.20207623
0.00025993 -0.00067389 0.00084334
0.94808765 5.90023668 -0.30976370
0.00011261 -0.00043035 -0.00015971
1.64725268 7.25154285 -2.72375416
0.00000360 -0.00058669 0.00007346
-10.95210473 -1.84457914 1.04896600
-0.00042723 0.00008394 -0.00009992
-13.91643810 -1.12685078 1.74955047
0.00020031 0.00008863 -0.00018341
-6.54159211 1.46446508 2.69903783
0.00008806 0.00129659 -0.00002972
-9.06735682 1.89511541 3.88613754
-0.00089658 0.00012603 -0.00006562
14.91651033 2.83857530 -6.96696556
-0.00095548 0.00059324 0.00024040
14.04505289 4.07012414 -4.43241853
-0.00010893 0.00067678 0.00030377
11.65255048 -6.60683145 14.70949465
0.00010247 0.00114141 -0.00048463
11.86026634 -9.42466330 15.11163666
0.00053538 0.00026592 -0.00033601
-8.01262715 6.31048214 -14.06187849
-0.00036186 -0.00106174 -0.00076243
-7.70230995 8.89638018 -12.50302308
0.00000895 -0.00012799 -0.00024173
5.00419569 11.14354645 -20.14021030
-0.00039581 -0.00094313 -0.00061121
2.21610306 10.50758621 -21.09436227
0.00034034 0.00016167 -0.00055649
-9.85532967 -8.94746364 -12.51557259
-0.00025294 -0.00099539 -0.00084629
-9.00087152 -9.72124958 -15.16963929
-0.00003393 0.00083077 -0.00019439
1.03447296 -12.57464906 -2.35211951
0.00149940 0.00003069 -0.00057546
3.41725328 -13.10295086 -4.21239967
0.00093421 -0.00005488 0.00025940
-12.20934850 -1.21944341 12.67659662
0.00046707 0.00052123 -0.00006242
-11.42447845 -1.20712921 15.42118524
-0.00019780 -0.00026458 -0.00072577
2.69105800 7.54173453 5.41679907
-0.00062953 0.00159410 -0.00041613
0.59961199 6.01172113 7.08164458
-0.00039471 -0.00001211 -0.00022296
-9.16476060 2.56651948 7.92716271
0.00092341 -0.00053247 0.00018908
-6.19657593 2.31490099 8.39937932
0.00035550 0.00058592 -0.00039990
9.97288071 5.33090840 -3.31156719
-0.00011342 -0.00126084 -0.00007088
10.82513721 6.55257536 -0.85626142
0.00090528 0.00061754 -0.00024469
9.58980644 -3.03074118 -2.29881043
-0.00015040 0.00040777 -0.00030758
10.58026599 -3.52321145 -5.03820609
-0.00019511 -0.00107283 -0.00016607
-1.59847359 3.57692395 -9.29285693
0.00100859 0.00003703 -0.00007109
-0.75597065 0.59051863 -9.23309968
-0.00080964 -0.00004642 0.00024718
-2.16520524 9.42374776 7.71092754
-0.00071865 0.00012986 0.00012130
-4.09936760 7.26985483 7.21612307
-0.00049894 0.00080669 0.00080799
-6.57053472 12.43352245 -9.21761431
0.00026678 0.00030834 -0.00026312
-5.58056085 10.10509476 -8.23799219
0.00037672 0.00052798 0.00001042
-14.23192062 11.33693899 1.96545540
0.00114887 0.00005008 0.00193066
-14.61312538 14.34712729 2.53805707
-0.00102700 -0.00062401 -0.00085425
8.00670402 14.31606866 -1.00572489
0.00002401 0.00005347 -0.00015126
8.73096996 16.42717749 -3.14856963
-0.00016632 0.00007687 0.00041967
1.02825175 -5.81293738 -6.07237407
0.00117241 -0.00034014 0.00025206
-0.08823892 -3.71593749 -4.18511721
-0.00053383 0.00028774 0.00019528
-17.26004586 -11.57295082 9.14357003
-0.00015785 -0.00035081 0.00013712
-15.49756129 -14.14632743 9.58166600
-0.00064798 -0.00020512 0.00051059
-11.61756118 -19.78663017 12.88977529
-0.00169626 -0.00044085 0.00041829
-10.56558556 -17.27110014 12.38739685
-0.00013539 -0.00044150 -0.00050843
15.17967763 -10.84086449 -5.12039598
0.00063669 0.00030028 0.00005094
15.33492828 -8.00937947 -5.37214464
-0.00023038 -0.00134716 0.00005144
2.98413308 21.42344685 18.56143232
-0.00039426 0.00158796 -0.00050994
5.94458954 21.45096791 18.89924313
0.00049536 0.00030716 -0.00014225
6.07354294 4.59239134 -12.24047571
0.00017802 -0.00033665 0.00063165
5.19053104 5.62526800 -15.11047145
0.00000813 0.00027790 -0.00031818
8.29498053 -6.79248387 9.92315703
0.00025024 0.00034660 -0.00078396
6.93526780 -5.88550005 7.70817611
0.00067422 -0.00014500 -0.00027090
-2.76332738 3.93971360 -1.00195515
0.00045714 0.00064616 0.00116127
-3.57031252 5.34243813 1.57434603
0.00043198 0.00061137 0.00014097
-10.77081635 -14.48668318 4.26240947
0.00081180 -0.00078228 -0.00005590
-9.95809612 -14.49521768 1.39239285
-0.00084529 0.00020553 0.00015014
1.22754442 14.22302509 1.24818043
-0.00028804 -0.00040365 0.00036484
-1.58085657 12.89327205 0.98176366
-0.00086238 0.00070117 0.00019952
-18.95888352 9.40381979 13.02798926
-0.00047229 -0.00138869 -0.00043472
-20.92605351 10.74218882 11.25737155
0.00005121 0.00038296 0.00040522
4.68201408 -6.08785595 4.59695299
0.00024815 -0.00022570 -0.00028021
3.15620512 -4.42277845 6.56926559
-0.00053183 0.00077531 0.00011799
7.22769150 15.42654175 -9.82857265
-0.00076527 -0.00023532 -0.00091449
4.35654896 15.23291757 -9.16368684
-0.00059619 0.00043553 -0.00096609
-3.74378339 -5.91034004 -9.96165481
-0.00076265 -0.00038619 0.00022603
-3.03848107 -4.46542552 -7.68722597
0.00042924 -0.00044199 0.00099710
10.00396691 -6.52128118 5.22835114
-0.00024802 -0.00008418 -0.00014056
10.69327497 -5.48311388 2.48159407
-0.00071205 0.00095557 0.00113619
10.03060086 -3.34154620 9.10455011
-0.00055230 -0.00034501 0.00038773
12.95418845 -2.72610729 8.99795615
-0.00090514 0.00043664 0.00065412
7.51346859 -11.35465265 19.56921312
0.00073774 -0.00033411 -0.00015278
7.65552901 -13.62171816 17.66073107
0.00023177 0.00023834 -0.00006919
4.72180672 21.78535827 -10.24953198
-0.00001063 -0.00089324 -0.00034855
3.78934142 19.06405728 -10.85636576
0.00024607 0.00013233 -0.00040069
2.53961512 -4.56919484 0.55718586
-0.00043554 -0.00100125 0.00129477
4.73756689 -6.55213973 -0.32258173
-0.00015711 0.00043434 -0.00004575
4.94380348 4.69885784 -2.11130966
0.00116389 -0.00188424 -0.00043099
5.62642220 1.75685850 -2.92928766
-0.00105588 -0.00060256 0.00045617
-4.77621082 8.87513277 2.80768823
-0.00048196 0.00050119 -0.00020906
-6.94289594 6.95432006 3.39037309
-0.00018702 -0.00194616 0.00075505
-10.73470450 -13.84823098 -15.30678544
0.00013320 0.00072784 0.00056561
-12.85555747 -12.03382764 -16.05212092
-0.00013699 0.00081278 -0.00049355
2.95297322 -11.78739984 6.45280796
-0.00002454 0.00047652 0.00018427
2.95529762 -9.16249151 7.84224653
0.00004337 -0.00041558 -0.00086675
0.49864798 14.45980858 -10.58086650
0.00054879 -0.00091915 -0.00012284
-2.11847575 13.25109382 -9.84559359
-0.00025277 -0.00026387 0.00012932
-9.29708273 -4.71362500 -4.41016617
0.00098632 -0.00012588 0.00042704
-8.09679311 -4.19715112 -7.11322408
0.00035246 0.00081349 -0.00117996
1.69007430 -2.52133755 9.48941358
-0.00030548 0.00014699 -0.00079507
1.58559629 -0.68618300 7.22520669
-0.00020625 0.00068452 0.00057844
20.23330087 1.79617638 -5.76079672
0.00031275 0.00028518 -0.00038365
17.57372178 1.70495720 -4.23231032
0.00015421 -0.00016561 -0.00045724
-14.69103412 2.88899017 2.82515699
0.00047313 0.00015219 -0.00011005
-16.44369170 2.16268833 0.54985977
-0.00033515 0.00104717 -0.00057133