First atomset in PBE400 file s0025/md104.r
-9.22120136 -0.05124134 -16.58804342
-0.00026155 -0.00020391 0.00005614
4.07053224 13.37942511 9.63865875
0.00038990 -0.00029686 0.00012857
-12.53262616 -0.62414695 26.12044898
-0.00053615 0.00001876 -0.00004757
8.09880299 20.06703666 6.85945026
-0.00007478 -0.00007165 0.00016638
-18.58505766 -19.55786891 11.27214620
0.00032372 0.00005022 0.00004125
16.26254463 -10.03835554 11.78355715
-0.00014529 0.00034088 0.00009782
-2.26707240 0.05366143 2.63763644
0.00015226 0.00038292 0.00028724
14.94353530 -2.62969049 -10.58001174
0.00069373 -0.00000730 -0.00003755
-13.78585852 0.83664347 15.45437135
0.00029887 -0.00004019 -0.00005082
-3.47122136 -9.28960046 3.94852144
-0.00030830 0.00056849 0.00008318
-9.65799417 5.87960161 -17.37876850
-0.00001158 0.00002550 -0.00000715
-26.21330736 7.07848443 33.37940306
0.00014080 -0.00006660 0.00001353
5.89823921 12.44672997 -26.47998801
0.00045270 -0.00021662 0.00022773
7.07500149 -2.76338881 -2.26931012
0.00005636 0.00001954 0.00039020
-16.73755288 -16.14581120 3.90161716
0.00025657 -0.00006437 -0.00016376
25.24550085 -2.53688072 0.61039008
0.00010635 -0.00024920 -0.00007576
19.85281108 -19.83955229 -33.26920367
-0.00037310 -0.00011089 0.00011938
13.82571550 6.40281188 0.87523410
-0.00005045 0.00011910 0.00016032
-0.69602579 -24.48191795 8.69925935
-0.00039379 -0.00006288 -0.00013286
8.71712302 -12.66043450 -13.15889893
0.00004930 0.00019716 -0.00002689
-3.04895989 -5.12408377 -8.95025033
0.00003778 -0.00009128 -0.00016237
1.65137864 4.28248662 -4.12940549
0.00002594 0.00000900 -0.00001474
3.29639456 -14.83815492 -5.93973937
0.00001669 0.00013333 0.00019032
-11.76165218 14.52696234 4.06791961
0.00020855 -0.00015173 -0.00038491
17.46862343 23.36174308 -4.31221341
-0.00001176 0.00015592 0.00005312
1.65139477 7.81608216 3.44451776
-0.00002323 0.00035769 -0.00029088
-4.67824432 16.12699519 -3.38867984
0.00034343 0.00032945 -0.00004728
4.61754382 -22.20132940 1.14736869
0.00031752 -0.00004892 0.00011584
-3.95930201 5.19790280 5.17807780
-0.00037252 -0.00008775 0.00024976
-15.03183257 -17.10492603 8.43482193
-0.00019570 -0.00002143 0.00003572
-11.76379947 -2.75931113 -4.93586875
0.00034999 0.00015933 0.00013674
-8.34244555 2.02668109 -8.53958768
-0.00020073 -0.00040239 0.00008323
15.38929699 -15.04891653 -13.09265406
-0.00017211 0.00017608 -0.00021429
-11.74717418 -9.11084019 9.01179433
-0.00022268 -0.00017026 0.00008925
-8.96189564 -7.20529935 -7.71233326
0.00007066 0.00000169 0.00008506
-19.03227406 -6.10795791 19.35893747
0.00038403 0.00001677 -0.00005295
-1.38844258 -11.52689808 -3.46697274
-0.00003054 0.00016051 -0.00024498
9.53964219 4.15128383 -22.69214530
-0.00001988 0.00027222 0.00001901
6.82361401 -11.33371777 2.42742057
-0.00002752 -0.00026546 0.00011651
23.42199059 35.78393091 14.67715385
0.00003501 -0.00030816 -0.00003006
7.35360978 27.18415465 -4.41876241
0.00024173 0.00019905 0.00002025
-5.84924330 -3.15496662 -14.98608848
0.00024230 -0.00005340 0.00021676
-1.16770461 3.75803534 0.04507291
0.00002933 0.00001169 -0.00016644
23.10367690 0.15864146 -6.61788144
-0.00000483 -0.00038918 0.00041190
10.65271660 18.83571703 10.85969109
0.00024251 -0.00021011 0.00011150
23.41055840 -4.32240752 -4.44642295
-0.00000409 -0.00026103 -0.00016978
5.37651670 16.11299237 28.74387943
-0.00019318 0.00012901 -0.00014329
-16.46252843 -3.82820647 15.49438890
-0.00022106 0.00019045 0.00001766
3.19297575 -24.10329248 -10.18217284
-0.00021187 0.00012406 -0.00027627
17.61403036 4.15443822 -1.87905528
-0.00018078 0.00030958 -0.00002260
-4.71184794 9.60163888 2.55069625
-0.00025081 0.00007506 -0.00011751
-8.21905253 -4.30340554 -24.17577059
-0.00009896 -0.00018765 -0.00021236
-12.46928253 13.31815395 -4.75525572
-0.00007953 0.00033720 0.00010654
-25.97429880 -9.17453189 -12.74038728
-0.00001187 0.00020869 -0.00024409
-4.25183730 7.71987464 -5.12624465
-0.00009959 -0.00023643 -0.00029677
-18.16590993 24.50080981 -16.96143350
0.00000811 -0.00018322 -0.00004148
-9.60163666 11.61584168 -0.29695772
0.00000168 -0.00002378 -0.00013577
10.18995162 7.59740816 -4.96736123
0.00016282 -0.00004379 0.00005200
0.84243154 12.77225071 1.35142613
0.00033851 0.00021366 -0.00016185
14.25793914 -16.72501206 -7.76593424
-0.00025673 0.00001827 0.00002265
0.67100480 -4.94728603 5.08404644
0.00004547 -0.00001029 -0.00004444
16.61105311 -5.51328873 4.19127374
-0.00001097 -0.00003948 -0.00012155
25.51101931 8.67215641 9.85438363
0.00013937 0.00005003 0.00050623
7.04376931 -14.86469657 14.44224042
-0.00013363 -0.00004835 0.00002800
-9.92916061 -0.36486760 -18.29867158
0.00025441 0.00039526 -0.00049008
-10.27578336 1.45712409 -16.03464733
-0.00045437 -0.00004353 -0.00024043
4.36430799 14.76525794 8.25510735
0.00078454 0.00104673 -0.00042352
2.88853320 14.06322982 10.73923136
0.00011235 0.00058971 -0.00126988
-12.80285957 0.93910606 25.29676205
0.00047934 0.00023438 -0.00053883
-12.97471826 -1.91519930 24.91154668
-0.00045351 0.00094307 0.00068983
9.09893097 20.73304324 5.47385238
-0.00039320 -0.00007199 -0.00117874
7.46565919 18.34520706 6.20071017
-0.00028584 -0.00012934 0.00054188
-17.43079499 -19.77738835 9.88488658
-0.00069213 0.00009628 0.00005002
-17.63173475 -18.52752163 12.54120893
0.00009503 -0.00015735 -0.00051905
17.96815304 -9.85941085 10.91993291
-0.00086198 -0.00043776 -0.00049407
15.62686924 -11.80114221 11.48913552
-0.00053466 0.00010814 -0.00033303
-1.25133643 -1.47092996 2.17492155
-0.00043174 -0.00081157 -0.00037486
-2.75083560 -0.01735707 4.47605276
0.00005518 0.00038163 0.00069565
13.48143596 -3.29918040 -11.42957021
-0.00032524 -0.00051042 -0.00057988
14.66626831 -0.91824429 -10.16951933
0.00000353 -0.00016751 -0.00017946
-14.56389131 2.12057640 16.57364675
-0.00105014 0.00016990 -0.00058879
-12.47127288 1.78137326 14.66913669
-0.00067030 -0.00069585 -0.00060965
-3.11659955 -8.61428489 5.60611258
0.00005750 -0.00087553 -0.00070801
-1.79332391 -9.53702680 2.94353613
0.00097019 -0.00000855 0.00060871
-9.44467251 6.73518764 -19.03907320
0.00029616 -0.00010789 0.00038972
-9.25478105 7.06251215 -16.08375052
-0.00053320 -0.00008316 -0.00013239
-26.65696866 6.44059781 31.66176098
-0.00083826 -0.00027842 0.00056491
-24.54358383 7.76783899 33.55312047
-0.00063757 -0.00072593 0.00072791
5.76221447 12.37137579 -24.59810151
-0.00071571 -0.00080258 0.00075969
4.71618161 11.12216090 -27.31077943
-0.00028383 0.00016326 -0.00009034
6.36116245 -1.22564699 -1.57585511
-0.00018400 0.00053146 -0.00011061
8.54337175 -2.82885371 -3.36796809
-0.00013226 -0.00011439 0.00045762
-15.63861784 -17.08273419 2.83666241
-0.00053898 -0.00033563 -0.00072147
-16.45758049 -16.89533387 5.65308430
0.00001374 0.00009086 -0.00023331
25.05683536 -3.02593137 -1.25798894
-0.00064115 0.00000666 0.00030075
26.36895643 -1.12930139 0.64695979
-0.00088637 -0.00021810 -0.00017559
20.61936446 -21.07259564 -32.20468919
-0.00039227 0.00050613 0.00027901
21.11430153 -18.90067869 -34.41294710
-0.00070540 -0.00093324 0.00029520
15.52383380 5.74115016 0.44878772
-0.00050810 -0.00023082 -0.00016917
13.85634011 8.12514554 0.13799305
0.00108490 -0.00034761 0.00017225
0.47227022 -24.43723934 10.09492169
0.00076198 0.00016062 -0.00032073
-2.21348534 -25.35056020 9.36471439
-0.00061906 -0.00048703 -0.00000553
7.11697423 -11.54968458 -12.85934776
0.00024853 -0.00047016 -0.00030771
10.04432852 -11.29813859 -13.42213910
0.00056008 -0.00046707 0.00052230
-2.13821552 -3.62788774 -8.65520724
-0.00039343 -0.00040749 -0.00062947
-4.73627800 -4.40626523 -9.46839979
0.00010374 -0.00139156 0.00070643
1.02988217 3.92338812 -2.33467264
-0.00096916 0.00081515 0.00064453
0.93573870 2.90610628 -5.16060177
0.00056676 0.00006557 -0.00061009
4.60039761 -14.51987186 -7.24817248
0.00089608 0.00002762 0.00015974
2.70147859 -16.56681853 -5.69502827
0.00075862 0.00002927 0.00089782
-11.69286595 14.08234429 5.87377958
-0.00119127 -0.00020944 0.00061865
-10.22499886 15.57835573 3.87062004
-0.00090270 0.00014275 0.00017804
19.34035591 23.25011085 -4.61108918
0.00030929 0.00035010 -0.00082360
17.37455225 25.07696796 -3.26917777
-0.00080348 0.00026927 -0.00005721
3.56492458 7.68302846 3.17198285
-0.00066722 -0.00044740 -0.00031984
1.17831868 7.81478365 5.11700653
0.00022860 0.00018575 0.00019797
-6.15701770 16.78972342 -2.37297169
0.00040933 0.00003883 -0.00059002
-5.41782793 15.85469807 -5.11416031
0.00045035 0.00002189 -0.00017896
4.98988694 -21.96408311 3.04228672
0.00037662 0.00136426 -0.00014833
4.98731853 -20.49475935 0.37881161
-0.00011208 -0.00063262 -0.00049965
-5.48404502 4.25246123 5.46136343
-0.00011636 0.00066785 -0.00007967
-4.50008153 6.92002932 4.45434201
-0.00034381 -0.00011323 -0.00018260
-14.85137845 -15.20166527 8.81583862
0.00019655 0.00033431 0.00025863
-13.25453996 -17.43570464 7.94885762
0.00029367 -0.00067278 -0.00110787
-12.00389811 -1.14980408 -5.89904419
-0.00042214 -0.00071637 0.00044052
-10.42373033 -2.41968714 -3.66018737
-0.00043512 -0.00067650 -0.00015507
-7.83361481 1.07977712 -7.05120315
-0.00129084 0.00054209 0.00020035
-6.61243362 2.56143839 -9.31639444
-0.00014698 -0.00117393 -0.00016539
17.16861420 -15.66456752 -13.02160157
-0.00013952 0.00014492 -0.00076374
14.83282857 -15.78056371 -11.38416114
0.00000129 0.00013932 -0.00058806
-12.31974711 -7.44102165 9.61350264
0.00019088 -0.00059147 0.00106879
-10.06625367 -9.42477158 9.78219070
-0.00054025 -0.00015792 -0.00066635
-9.10858630 -5.32760395 -7.98625936
-0.00015515 -0.00018693 -0.00039543
-8.65642004 -7.97728662 -9.40685696
-0.00090125 -0.00063200 -0.00029601
-18.40730981 -7.81516185 19.65294801
-0.00019521 -0.00032161 0.00024607
-18.00001574 -4.91851211 20.48878825
0.00101295 0.00010931 -0.00027417
-0.37110860 -12.19179320 -2.20069008
0.00068760 0.00009002 0.00072890
-2.80001554 -10.37521516 -2.75770010
-0.00065124 0.00102677 0.00065013
9.03672513 4.19774353 -24.48272515
0.00063821 0.00071169 0.00182400
11.11732639 5.16316827 -22.66146295
0.00009019 0.00051814 -0.00081672
7.12772379 -13.00654206 3.06804408
0.00081317 0.00022751 -0.00035857
8.29469320 -10.34818323 2.86336670
-0.00027032 0.00051710 -0.00055225
24.28661398 34.29607790 15.41804303
-0.00003906 -0.00001887 0.00100152
22.94593059 36.41156782 16.30471306
0.00045391 0.00036391 -0.00022089
8.09843705 28.85093413 -4.92068000
-0.00022884 -0.00004412 0.00096571
5.51991862 27.43240534 -4.70210968
0.00096327 0.00024052 0.00005656
-6.33458062 -3.04662573 -13.19921489
-0.00126531 -0.00002338 0.00020315
-6.73836615 -1.74203697 -15.93237354
0.00065333 -0.00045469 -0.00102341
-0.93061877 2.41020330 1.20563667
-0.00051865 0.00003282 -0.00056232
-0.87852509 5.22137988 1.21474392
0.00032092 -0.00014907 0.00019428
22.99109473 -1.44560674 -5.45623171
0.00037787 0.00041037 0.00032759
24.24926035 -0.22418768 -8.03654946
-0.00040441 -0.00010315 0.00025007
9.80449889 19.60070009 9.49799553
-0.00057531 -0.00039914 -0.00126072
9.53946389 18.80344574 12.34180844
-0.00011154 0.00027222 -0.00029494
21.95503904 -5.52716286 -4.17000926
-0.00091102 0.00021788 -0.00116490
24.88088325 -5.26996619 -3.98430530
0.00101292 -0.00087567 0.00082195
5.51141376 14.48964998 27.74887506
-0.00014724 0.00074724 0.00003176
3.58859730 16.79953328 28.52260144
0.00020759 -0.00028529 -0.00138798
-17.34931054 -4.74327995 16.83061561
-0.00048626 -0.00024929 0.00060780
-14.96990697 -3.29603892 16.32498602
-0.00031195 -0.00021932 0.00075113
4.54398061 -25.12422490 -9.29330197
0.00126131 -0.00077619 -0.00033790
3.84599256 -22.37367671 -10.50674239
-0.00006992 -0.00028060 0.00011700
18.23078659 5.75328867 -2.84252829
-0.00043223 -0.00032068 0.00069050
19.17805689 3.78842900 -0.87943841
0.00003822 0.00007379 0.00127104
-4.20012723 11.27468125 3.35754662
-0.00025863 -0.00000707 0.00131235
-6.40964635 10.07219169 1.95528788
-0.00018683 0.00022337 0.00040995
-7.40938839 -3.10304082 -25.23012395
0.00073598 -0.00034406 0.00043103
-7.63279218 -4.07072356 -22.39585428
0.00054053 0.00072734 0.00036152
-14.12254746 14.00533748 -4.44545561
-0.00101523 0.00045088 0.00012431
-11.61838346 14.57300889 -5.69409457
0.00031567 -0.00036925 0.00030850
-24.98889880 -10.51503696 -11.90180927
0.00024708 0.00003012 -0.00081086
-25.77161159 -7.85379524 -11.43540547
0.00053006 -0.00092325 -0.00026006
-3.41995737 9.12569770 -3.98792452
-0.00077397 0.00025795 -0.00043897
-3.16501790 6.40065062 -5.86473249
0.00085244 0.00016428 -0.00004669
-19.70147454 24.43911512 -16.02131015
0.00021895 -0.00002585 -0.00063578
-17.27031193 22.78051421 -16.53425685
0.00060251 0.00048450 -0.00025892
-10.36073688 12.59627932 -1.60096930
0.00082501 0.00061386 0.00039176
-10.25413131 12.31088153 1.25506804
-0.00033893 -0.00003880 -0.00034490
12.10606099 7.43146193 -5.73455113
0.00073641 0.00095997 0.00028205
10.01772823 9.33348149 -4.37230856
-0.00057532 -0.00062749 0.00050731
1.08666765 11.22405578 2.21911017
0.00142199 0.00020581 -0.00021473
2.62690345 13.37491879 1.53750112
0.00020215 -0.00036567 -0.00065215
14.46078750 -18.52570168 -8.00480294
-0.00102977 -0.00013580 -0.00036772
15.84172845 -15.96276601 -7.17107304
-0.00141980 -0.00010653 0.00030430
0.49545242 -3.56657652 6.37053131
-0.00034279 -0.00028321 0.00053315
0.97831334 -4.18903857 3.27054313
0.00102375 -0.00045334 0.00011106
17.82651675 -6.88471354 3.80771058
0.00018695 -0.00020857 0.00103884
16.65105791 -5.14527203 6.05521988
0.00061208 0.00050081 -0.00006378
26.97735384 9.75503051 10.00006030
-0.00014368 0.00071143 -0.00078618
26.03260307 6.92965268 10.35407206
0.00065730 -0.00075512 -0.00004781
7.84177873 -14.18788686 12.83493928
-0.00026519 -0.00044481 0.00032744
8.17774748 -14.83967803 15.97820712
-0.00025638 -0.00017445 0.00023675