First atomset in PBE400 file s0004/md099.r
-18.64090822 31.28080646 -0.46549182
-0.00011490 -0.00015548 -0.00000584
-8.57065951 8.44402713 2.84323035
-0.00000746 0.00003170 0.00015072
-38.15432441 -19.25382912 -9.81650603
-0.00035595 0.00040606 0.00009953
5.70530541 11.27773344 -4.28350257
0.00002634 -0.00029707 -0.00009247
17.16451352 -21.14751776 8.49725475
0.00022197 0.00011831 0.00002333
29.74490033 24.80736235 -15.75722047
-0.00024267 -0.00008606 0.00016114
-0.00822664 12.02297082 -17.75591170
0.00000783 0.00021474 0.00015955
-5.20116600 -9.32561613 16.97560568
0.00026945 -0.00030818 0.00007711
3.19571743 8.17666771 4.20839816
0.00024618 -0.00009966 0.00032165
19.58460682 -17.94894068 1.08895440
0.00012401 -0.00006432 0.00008566
6.97158870 10.42342567 10.21746327
0.00030474 0.00034175 0.00006096
-8.34583171 24.56301629 -3.47484788
0.00014509 0.00012841 0.00004848
-1.79705291 4.79728047 9.66310529
-0.00027736 0.00004704 0.00000522
18.27014050 0.70839195 0.85803872
0.00008831 0.00000753 0.00023528
9.78565397 -1.42674878 3.75336661
-0.00020366 0.00038906 0.00005086
-3.81838712 -37.07738974 -3.97392778
0.00012579 0.00015372 -0.00002220
23.75859243 4.13343188 -3.74958810
-0.00018670 -0.00016939 0.00015513
-3.50265243 -11.40828597 1.07207350
0.00003069 0.00016302 -0.00018652
17.49780453 12.57697716 -11.36892041
0.00039046 -0.00004522 0.00042459
4.73124934 1.49424530 -2.84822010
0.00002457 -0.00014548 0.00013627
-17.68930223 -1.49256447 12.90186745
-0.00001389 0.00033577 -0.00003288
20.03524252 18.34297586 -5.20423199
0.00003927 -0.00027859 0.00009739
-15.49555756 13.54469257 -8.31388677
-0.00040541 -0.00003155 0.00068288
-4.31725046 -6.27366402 -0.29635365
-0.00021192 0.00006616 -0.00000635
-3.31976481 -3.09256914 3.28919084
-0.00001935 -0.00022506 -0.00024007
13.21248139 -7.96645942 -11.18062759
-0.00023955 -0.00007161 0.00018265
2.26394655 8.08499911 17.03728893
-0.00012599 -0.00039376 -0.00015630
-30.63297397 13.97563000 28.71559348
0.00004822 -0.00000709 -0.00001500
6.06163275 -4.27871592 -0.65094063
-0.00006625 -0.00005326 -0.00005326
4.84682446 14.63864385 1.31290379
0.00013424 0.00001360 -0.00020466
14.72410692 -2.89766842 11.35792589
-0.00010127 0.00013942 0.00008130
12.42212828 1.76722950 11.40360685
0.00025587 -0.00040661 0.00011125
7.00806094 -16.72135554 6.75315494
-0.00007777 -0.00002624 -0.00016644
-23.87064066 4.30220033 -18.70830534
0.00028899 0.00004803 0.00025799
-0.78710178 -3.91401322 -15.23937847
0.00008243 -0.00015958 0.00014558
17.21803294 7.80031332 -9.55338017
-0.00017165 0.00015923 0.00001390
1.23737505 -10.19921896 -1.80262335
0.00005481 0.00008163 -0.00006338
16.30989963 -15.31116166 7.86883666
0.00014505 -0.00011706 -0.00045340
2.21091267 -0.76199978 16.27491994
-0.00043394 0.00009152 0.00002620
11.77803159 -9.74006761 -15.70387564
-0.00005488 0.00000977 -0.00018907
10.15824686 23.33496450 -7.18626927
0.00024438 -0.00033341 -0.00018191
12.39741953 32.72313931 16.98359324
0.00034991 0.00012229 0.00008096
2.76188531 -7.34722563 -17.51471205
0.00007212 -0.00007455 0.00017536
-20.49093235 4.81971584 -10.14748271
0.00003147 0.00024077 0.00011044
-10.30931704 -8.28364569 17.37518688
-0.00024743 0.00050631 0.00010584
5.09696502 17.01007492 35.09976947
0.00007299 0.00010815 0.00012960
-12.86000704 -4.53715042 -3.82219043
-0.00004470 -0.00003008 0.00002992
-38.20682165 5.12581290 -4.61088528
-0.00015799 0.00007229 -0.00016305
-1.81794289 10.13811313 -12.78490190
0.00015993 -0.00005354 -0.00002534
-5.67299933 18.78929990 7.58114619
-0.00023296 -0.00002569 0.00009929
-12.99622142 -17.66423154 2.31918107
-0.00024525 -0.00002919 0.00031038
1.23652974 -1.40965085 23.65043822
0.00027402 -0.00026325 -0.00028571
-11.25457363 -5.47442349 5.03468294
-0.00001624 -0.00000914 -0.00037252
16.19235654 5.83686592 -4.36393979
0.00028323 0.00012037 -0.00027861
20.66180874 -20.43949457 -8.68063630
-0.00009223 0.00007291 -0.00014318
-5.65296457 -1.07594307 -7.45615380
0.00019683 -0.00019549 -0.00019313
1.39003978 -23.53114492 -18.20601721
-0.00004732 -0.00005022 -0.00008727
-13.52689268 0.71706153 -24.63809112
0.00045214 0.00011233 0.00005910
-9.59758568 -6.54757794 0.15602134
-0.00001356 -0.00032686 -0.00015251
14.83092057 -0.64234517 -19.29414191
-0.00034605 0.00011284 0.00023504
0.68593324 -28.97325623 14.92170194
0.00002051 -0.00020615 0.00046624
0.37662896 12.76736607 -9.17175244
0.00016150 0.00006901 -0.00034391
13.02621604 12.10485985 -24.03286487
-0.00047484 0.00008428 -0.00009342
-14.90592598 -11.51964119 2.96283608
-0.00000097 0.00008139 0.00019896
-20.13151284 30.17917744 -0.46860238
0.00011166 -0.00064077 -0.00013794
-18.21623515 31.91097134 -2.08713587
0.00004915 -0.00092382 -0.00021894
-10.00837541 7.30231773 2.46180663
-0.00037697 0.00076647 -0.00104723
-7.81901327 8.30636105 4.51984388
0.00117088 0.00073566 -0.00045168
-36.42675650 -20.18507715 -10.60613694
-0.00051168 -0.00056277 -0.00113550
-38.73830044 -18.10994951 -11.06751494
-0.00020461 -0.00084660 0.00085139
4.80649622 10.46966696 -5.84880329
0.00015505 0.00035920 0.00024288
4.36492439 12.46383602 -3.55693659
0.00015468 0.00015078 -0.00005990
19.01547824 -20.74130386 8.98152507
0.00045955 -0.00152803 -0.00046092
17.25117974 -22.89875776 7.95182749
0.00006015 -0.00025965 -0.00069612
28.25612599 24.38662750 -16.87275748
-0.00060505 0.00020103 -0.00067379
29.23095313 23.76393230 -14.20199852
0.00062591 0.00121820 -0.00082075
1.18307955 10.82570343 -18.57115690
0.00073090 -0.00077587 -0.00110594
-1.24877933 12.39980955 -19.10635821
0.00002761 0.00079781 0.00002815
-4.97846666 -9.59567435 15.13505012
-0.00073590 -0.00037987 0.00021331
-4.45723005 -7.66347841 17.34921767
-0.00013176 0.00049545 0.00074690
4.09617979 8.57006945 2.65839706
0.00044908 -0.00039687 -0.00039809
4.62114745 7.66550683 5.38512526
0.00125105 -0.00094780 0.00036437
18.70471118 -19.63522063 1.15935463
-0.00010381 0.00046249 -0.00047095
18.04102951 -16.99458233 1.49811346
-0.00021776 0.00019607 0.00045159
7.41973508 10.67745305 11.86519765
0.00012066 -0.00078895 0.00006788
8.38988532 11.19302845 9.35549431
0.00087207 0.00022870 -0.00017876
-7.82309388 26.36901897 -3.88574077
-0.00079971 0.00088921 -0.00067082
-7.10028851 24.13176990 -1.94642794
-0.00056163 -0.00129617 -0.00002924
-2.00838249 6.69065818 9.96442246
-0.00009148 0.00009120 0.00019745
-1.16888762 4.90713788 7.86968815
-0.00034967 -0.00012298 0.00012233
16.68984649 0.34149656 1.91865819
0.00064890 -0.00011858 0.00052650
19.44216366 -0.67622648 1.43284209
0.00085759 -0.00020256 0.00062065
10.45669522 -3.32402898 4.07542236
-0.00014723 -0.00048012 0.00083047
8.82156673 -1.20251777 5.34377887
-0.00035377 -0.00085289 -0.00040469
-2.38411224 -37.49323313 -5.01927898
0.00038300 -0.00003082 -0.00087506
-4.67635035 -35.49865750 -4.72799515
0.00075620 -0.00020925 0.00106463
22.69984533 3.79170505 -2.20176891
0.00003539 -0.00019830 0.00036807
25.42954362 3.33220896 -3.54642772
-0.00059944 -0.00015796 0.00095244
-3.94345412 -9.62930873 0.53867063
0.00029744 -0.00042453 -0.00034463
-3.67165076 -12.51148243 -0.49361131
-0.00062339 -0.00042812 0.00006401
19.21955366 11.86940404 -11.71730223
-0.00072722 0.00057395 -0.00134975
16.72098294 11.03187721 -10.64959682
-0.00048821 0.00000596 0.00009005
4.61447536 0.25914198 -4.31533199
-0.00007638 0.00030963 0.00029906
6.39296360 1.23365487 -2.09353535
0.00022963 -0.00001286 -0.00053420
-17.45744439 -3.36056330 12.32731310
-0.00047265 0.00021116 -0.00052510
-16.05820960 -1.19017997 13.87735915
0.00112670 -0.00042196 0.00066981
19.19639867 19.91565238 -6.02617346
0.00009805 -0.00000048 0.00061382
21.80220860 18.16350465 -5.72949314
-0.00147349 0.00063997 -0.00013193
-16.50440459 13.03173659 -6.73929522
0.00015606 0.00021239 0.00016248
-13.63259349 13.85927474 -7.81213960
0.00091948 -0.00007414 -0.00035133
-3.47723640 -6.11195595 -1.81134425
0.00046308 0.00062092 0.00004685
-3.38223732 -5.31742622 1.04865792
-0.00088289 0.00009080 -0.00121562
-1.88029003 -3.09570671 4.23156242
-0.00033596 0.00033492 -0.00086852
-4.54575534 -3.29075552 4.80194531
0.00037459 -0.00091660 -0.00041906
14.69961307 -9.12665279 -11.34593975
-0.00027634 0.00035263 -0.00014903
12.77927129 -7.81427055 -9.26947688
0.00099561 -0.00021549 -0.00013704
2.54004090 6.80516748 15.69155246
0.00017531 -0.00105691 0.00075788
1.51905023 7.03193513 18.29348366
0.00037451 -0.00011152 0.00013873
-29.67018062 15.14416735 29.79164784
0.00029061 0.00044503 0.00152962
-29.60753036 12.53718439 28.22292224
-0.00056545 0.00039586 0.00046931
7.32122716 -3.63520248 0.55545084
-0.00055507 -0.00007860 -0.00010780
5.52075918 -5.67891616 0.59772086
-0.00090757 -0.00066990 -0.00013221
4.62882625 14.95318052 3.11951099
-0.00064931 0.00044294 -0.00045903
6.25608574 13.36890044 1.48021390
0.00020926 -0.00063034 -0.00031941
15.91974023 -2.13457980 12.61925658
-0.00012718 -0.00019140 0.00040750
14.23913540 -4.48121023 12.07103488
0.00045966 0.00015254 -0.00013466
14.02900049 2.75590203 10.72965839
-0.00079339 0.00033237 -0.00086394
12.87794315 -0.04181520 11.50932697
0.00009792 -0.00156222 0.00053565
6.81256076 -18.50776433 7.11343039
0.00000091 0.00080585 -0.00058003
6.79542092 -15.78771481 8.48843416
0.00040561 -0.00006160 -0.00038266
-22.41568549 5.53473602 -19.05400690
-0.00085680 0.00035526 -0.00014929
-25.19710040 4.63857195 -20.01960932
-0.00033562 -0.00021951 0.00026553
-0.12617034 -2.31221873 -15.88900726
-0.00056823 0.00032226 0.00020557
0.38713792 -5.15525240 -16.11214753
-0.00021305 0.00049802 -0.00041351
18.92568938 7.73887413 -8.82975819
0.00007547 -0.00061262 0.00000737
15.92587855 7.73280116 -8.15974126
-0.00007753 0.00164174 -0.00033674
2.28997363 -9.39959934 -0.42550881
-0.00055195 0.00041133 -0.00017901
0.06885477 -10.89923932 -0.72028541
0.00030550 0.00054622 0.00005314
17.43665112 -16.80273407 8.04652366
0.00018648 0.00032801 0.00050555
16.95822357 -14.24559715 9.18967644
0.00036380 0.00007546 0.00132078
3.59609154 -0.74534279 14.96749487
0.00054866 -0.00018419 0.00006668
1.00179746 0.51333222 15.49030633
-0.00040909 0.00068248 -0.00143187
12.44776488 -9.03059241 -14.15098965
-0.00004607 -0.00039079 0.00011617
13.37444397 -9.94098508 -16.83417167
-0.00040428 0.00062887 -0.00016652
11.92603279 23.72240812 -7.31427658
0.00030709 -0.00029075 -0.00109131
10.17130005 21.83183186 -5.96018213
0.00172699 -0.00058043 0.00012919
11.30038953 31.29016621 17.53714062
-0.00007133 0.00070220 -0.00090667
11.25759866 33.81398699 16.02062862
0.00058164 -0.00001346 0.00021615
2.14333071 -9.05452901 -16.91181399
-0.00009327 -0.00067157 -0.00009113
3.98506978 -6.70582989 -16.30348195
-0.00018456 0.00014689 -0.00027276
-18.68362275 4.25323866 -10.03865746
-0.00062651 -0.00050653 -0.00029316
-20.71623210 4.82616118 -12.01296836
-0.00075643 -0.00027074 0.00140644
-11.16102719 -7.04042644 18.38801418
-0.00024005 -0.00017000 0.00012671
-8.42040345 -8.38626548 17.79220024
0.00001222 0.00085990 -0.00073206
3.92911736 16.97808791 36.60058933
-0.00034142 -0.00060492 0.00058682
6.46499893 15.93253987 35.59626476
0.00063116 -0.00038701 0.00025980
-11.54165428 -4.78177002 -2.50130376
-0.00024426 -0.00032391 -0.00092651
-14.51021216 -4.51062171 -2.84608272
-0.00019167 -0.00123433 -0.00005040
-37.48344534 4.26584286 -3.09175179
-0.00004893 0.00029421 -0.00032014
-38.42412540 3.91741793 -5.89136268
-0.00014740 0.00134652 -0.00028753
-1.58564784 11.05414495 -14.48220228
-0.00080524 0.00101893 -0.00055570
-0.73238293 11.04698584 -11.59672434
-0.00065366 0.00111001 -0.00017670
-7.07466563 19.17619050 8.85108282
0.00018156 0.00054435 0.00014129
-3.96390350 18.99495958 8.29638287
0.00050281 0.00120264 -0.00074492
-13.39402659 -18.51406461 0.83478766
-0.00019868 0.00072763 0.00040708
-14.62096738 -17.05551143 3.00197499
0.00101711 0.00123938 0.00048148
2.11452482 -0.19861725 22.55262071
-0.00001661 -0.00067854 0.00006963
2.42752856 -2.86259820 23.38543088
0.00028143 -0.00081649 -0.00021717
-10.66385981 -6.14794553 3.38624571
0.00025735 -0.00036685 0.00047541
-12.18892716 -6.77513270 5.97228628
-0.00024380 -0.00029574 -0.00018401
14.77330692 7.15542200 -4.17227340
-0.00058137 -0.00058048 -0.00062519
17.61887383 7.10862498 -4.25408113
0.00067302 -0.00086143 -0.00041195
21.82825991 -19.72576603 -7.49947340
-0.00038914 0.00074876 0.00009773
20.75410813 -19.72325839 -10.36513048
-0.00058799 0.00011150 0.00017024
-6.80071470 -0.13369352 -6.24591704
0.00051369 0.00006527 -0.00053082
-4.51300910 0.36431340 -8.13796800
-0.00189613 0.00074189 -0.00092010
1.79742713 -24.08088373 -20.08950721
0.00096567 0.00102240 -0.00027194
0.74804428 -21.75823603 -18.34708333
-0.00121307 -0.00143246 0.00005431
-11.82584983 0.60555986 -25.39004739
0.00032655 -0.00009161 -0.00018890
-13.21698253 -0.04386276 -22.99363806
0.00013690 -0.00079582 0.00009862
-9.71779389 -8.39650201 -0.10249213
0.00039699 0.00064869 -0.00001143
-7.69229994 -6.15417759 -0.10282094
0.00009282 0.00039162 0.00070949
13.11562697 -0.23440016 -19.14949416
0.00127801 0.00047272 -0.00034177
14.74246054 -2.50665424 -19.29965711
0.00049952 -0.00019990 -0.00052640
1.44563803 -27.40589931 15.63428736
0.00012311 0.00016468 -0.00067031
-0.12150755 -28.26793122 13.43931743
-0.00005224 -0.00015157 0.00021168
0.42810235 14.40018350 -8.36720911
0.00014757 0.00002315 0.00001661
1.32094899 11.73661227 -7.82194815
0.00043962 -0.00014303 -0.00133346
14.01643876 10.89651886 -22.89325428
-0.00091235 -0.00001770 -0.00028027
13.25661922 11.52890754 -25.79335354
-0.00108974 0.00013092 0.00040670
-13.86979676 -12.20824847 1.63632885
0.00030803 0.00025267 -0.00017366
-13.74318022 -11.03786789 4.31584202
0.00018074 0.00020429 0.00000562