First atomset in PBE400 file s0004/md103.r
-17.49957859 29.77578746 -0.62858558
-0.00007557 0.00021568 0.00032952
-7.10322265 8.35468516 2.18485351
0.00015597 -0.00006490 0.00001289
-40.71995999 -18.11280690 -10.07007753
0.00006991 0.00005267 -0.00031617
2.39748491 10.37684959 -1.07426915
0.00003133 -0.00000787 -0.00018658
18.27579495 -19.65750827 8.10327224
0.00041829 -0.00024656 0.00030678
30.38619862 25.29527363 -13.60591313
0.00032495 0.00015400 -0.00025372
1.43462988 13.74746294 -19.74741515
0.00009252 -0.00018799 0.00013825
-6.65343738 -9.78016127 16.33868486
0.00001582 -0.00033847 0.00033652
4.38947363 10.10192809 6.29876093
0.00017597 0.00009957 -0.00003904
19.89516962 -18.21724725 2.23148113
-0.00025002 -0.00023980 0.00024572
10.34947745 9.00643722 14.19183369
-0.00000417 -0.00017746 -0.00031489
-7.96131687 23.97019909 -4.30770617
0.00005411 -0.00013506 -0.00017039
-1.37707787 7.37810880 8.76385124
-0.00014274 -0.00012003 0.00003342
16.13629899 1.21856815 0.74176123
0.00008945 -0.00002064 -0.00010094
7.77396717 -1.14384838 -1.77022163
0.00008084 -0.00019788 0.00015918
-4.37431544 -35.67982054 -2.39463710
0.00017545 0.00012761 0.00010835
22.98182228 3.60371655 -1.93765344
0.00024646 0.00010128 -0.00013414
-3.68371310 -10.43242483 2.92579187
-0.00023373 0.00001126 0.00029188
16.75051522 10.21151492 -11.43428547
0.00009000 -0.00007815 -0.00041624
3.21763733 -0.19899225 -3.72306425
-0.00006855 -0.00044475 0.00007601
-17.91600760 -2.47208867 11.52297281
-0.00023657 0.00002455 0.00012804
20.09949774 16.47092605 -4.96469876
0.00001314 -0.00025455 0.00000078
-13.63132360 11.85442566 -4.74698350
0.00019059 0.00019702 0.00001030
-5.30416061 -6.81714548 -0.28279102
-0.00026612 -0.00025562 0.00027181
-4.57270280 -2.65509439 2.49750808
0.00021902 0.00000915 0.00013631
12.70693719 -10.50374442 -11.42280648
-0.00008248 -0.00022969 0.00014278
-0.12296453 8.09821489 17.85068130
-0.00013863 0.00048148 0.00016807
-28.50664671 15.81996664 30.66511430
0.00007005 0.00050713 0.00018761
6.06390877 -8.19969125 -5.36468867
0.00010134 0.00007977 -0.00005607
5.53438264 20.25071461 2.73368156
0.00011145 0.00005446 0.00025189
15.56024584 -1.44746255 11.60294772
0.00007414 0.00029083 -0.00023717
13.77231005 3.41438478 12.76318554
-0.00047077 0.00007988 -0.00013146
11.12144539 -19.77418492 8.58912120
-0.00005763 -0.00021458 0.00004154
-21.91965180 6.05176052 -19.38784256
0.00008967 0.00009364 -0.00002901
-0.06699407 -1.03104362 -15.14182584
0.00012666 0.00034754 0.00002399
18.22016024 5.09344219 -8.88406993
-0.00011217 -0.00005777 -0.00011458
3.39259223 -7.20362459 -0.49207590
0.00023855 -0.00020019 0.00024758
15.53109606 -15.51738963 7.04116559
0.00010930 0.00011249 0.00028092
1.62845163 -2.60505233 14.55814184
-0.00020949 0.00046674 0.00007377
13.01364106 -8.03022098 -15.82319510
0.00036125 0.00007674 0.00032476
10.64927771 20.68581159 -10.12955134
0.00011237 -0.00015823 0.00007444
12.25330144 32.25047420 22.42293172
0.00003370 0.00007640 -0.00005176
2.34670017 -5.45648808 -17.02664371
-0.00004489 -0.00023830 0.00004292
-21.59372314 8.24273892 -10.64477533
0.00002040 -0.00026601 0.00032205
-10.22025744 -6.80924823 15.62654061
-0.00010824 -0.00008723 0.00012593
7.01060578 15.25682985 34.67019964
-0.00014344 0.00004833 -0.00005016
-13.12297778 -5.28420947 -3.51990241
-0.00013592 0.00033496 -0.00057139
-40.37982478 3.90873275 -5.31275143
-0.00003930 0.00006342 0.00019369
-2.80060827 12.34626268 -13.32429677
-0.00006822 0.00006405 -0.00015820
-4.69361900 20.72010858 7.92259600
0.00031809 -0.00030695 0.00021014
-15.09835003 -19.26075471 3.28407841
-0.00028980 -0.00028205 -0.00005503
-0.22499648 -2.04348737 23.41370029
-0.00010636 -0.00032468 0.00007104
-12.95581432 -4.39642856 4.63428527
-0.00059678 0.00000111 0.00036601
16.54641909 7.30421828 -4.48034795
0.00019567 0.00026562 0.00013771
21.23812632 -22.74019548 -9.81161142
-0.00025574 -0.00029736 -0.00037434
-5.28125008 -2.68032031 -7.22187084
0.00012127 -0.00001480 -0.00000135
3.18292227 -21.62996351 -17.91601593
0.00024760 0.00073126 -0.00019388
-12.13616877 1.83071962 -30.18711984
-0.00001160 -0.00021501 0.00014083
-10.98737182 -7.19223120 0.43708140
-0.00004196 -0.00005830 0.00002439
11.85596597 0.50381586 -19.28411638
0.00013179 0.00029964 0.00011050
1.00986052 -30.65983881 15.74526151
0.00013712 0.00030687 -0.00005752
2.52850336 12.64223763 -12.93994981
0.00011393 0.00003702 -0.00001749
12.89222136 12.36749180 -20.00675391
0.00000461 -0.00012052 -0.00005666
-14.02669743 -14.89655448 5.64649273
-0.00008244 -0.00014129 -0.00035949
-17.37721644 29.30464295 -2.38876652
-0.00101848 -0.00048823 0.00027791
-18.61613225 31.24609007 -0.31919982
0.00086297 0.00050927 0.00028971
-8.58667255 8.39479365 1.11156902
-0.00036826 0.00090612 0.00003890
-7.72168161 8.13682090 4.04242566
-0.00149075 -0.00085060 -0.00001561
-39.16999847 -17.02427356 -10.08602692
0.00050286 -0.00041185 -0.00078946
-40.47800935 -19.62249510 -11.23919206
0.00034478 0.00010325 -0.00094789
1.49730466 9.98225276 -2.57410619
-0.00026794 -0.00042457 0.00005060
1.47208093 11.56942781 -0.06115996
-0.00026909 0.00018618 0.00055038
19.64375554 -18.54646063 8.14113643
-0.00096242 0.00020483 -0.00010037
18.88568520 -20.95275086 6.95719674
0.00017925 -0.00013620 -0.00142926
29.33938585 25.91563367 -15.12249793
-0.00079629 0.00005514 0.00006183
32.09609678 25.87868364 -14.15191522
0.00096741 -0.00017778 -0.00051367
2.22957260 12.35467648 -18.81665959
0.00051913 -0.00043110 0.00022257
-0.48881396 13.45992583 -20.02435946
-0.00031405 -0.00058984 -0.00038798
-6.51720188 -11.18598598 15.10001205
-0.00017812 -0.00069196 -0.00053490
-5.01961472 -8.90549478 16.54288657
0.00108596 0.00014578 0.00038185
6.15042964 9.68213244 5.78516074
0.00066295 -0.00006283 0.00015379
4.13765058 11.21398696 7.86518779
-0.00180804 0.00058258 0.00036170
18.77355136 -19.65048733 1.63382254
-0.00118267 -0.00097170 -0.00053043
18.56517394 -16.91722973 2.46915802
-0.00040892 0.00025791 0.00004437
9.66696417 9.78498080 15.75805642
-0.00041393 0.00103545 0.00009520
10.83208905 10.32970454 12.93856440
-0.00035963 0.00028394 -0.00039207
-6.98425716 25.44019010 -4.91570273
-0.00053329 -0.00062931 0.00043970
-7.74115737 23.88113281 -2.42989682
0.00142564 -0.00000362 -0.00008049
-1.82641640 9.13130766 8.55523568
-0.00098456 -0.00027317 -0.00067913
-0.75105986 6.95069656 7.14602676
0.00035323 0.00014836 -0.00045242
14.75596445 1.21547188 2.01183082
-0.00008241 0.00082061 0.00074147
17.46604023 0.00961601 1.22983380
-0.00004229 -0.00012284 -0.00110235
8.96945601 -2.54569706 -2.28078472
-0.00039376 -0.00032628 0.00005519
6.91358051 -1.55682982 -0.16688095
-0.00017998 0.00060503 -0.00082923
-2.88924861 -36.12045999 -3.42152485
-0.00022540 0.00070571 -0.00118778
-5.11192765 -34.17227871 -3.18449763
-0.00077107 0.00065585 0.00029733
21.67978922 4.55868947 -1.09653959
0.00075237 -0.00033751 0.00008905
24.43830962 4.38226005 -1.37190870
0.00066055 0.00008172 -0.00011973
-4.15127967 -8.95646706 1.92262726
-0.00054261 0.00043376 0.00068253
-3.68103694 -11.76450288 1.64847892
-0.00026973 -0.00022296 0.00020713
18.54458850 11.00330136 -11.92361578
-0.00047432 0.00061650 0.00020760
17.18292424 8.47073076 -10.80088085
0.00058856 -0.00066934 0.00078027
3.04719405 -0.63190677 -5.48760258
0.00016585 -0.00042593 -0.00070802
4.80213276 -1.08339025 -3.12146502
-0.00079600 -0.00006661 0.00142923
-17.44552720 -1.09563023 10.28678516
0.00008180 0.00049001 -0.00025757
-16.18557828 -2.97688142 12.10664882
0.00094955 0.00064059 -0.00111303
19.36081899 18.05295330 -5.71636568
-0.00013374 -0.00002403 -0.00047391
21.88685289 16.57420363 -5.50061792
-0.00094984 -0.00017011 0.00066266
-15.32446110 12.99839572 -4.80396451
-0.00030604 0.00064267 0.00091249
-12.39421661 12.69824419 -5.81843562
-0.00063840 0.00028844 0.00033310
-4.60533062 -7.02660775 -1.87763843
0.00065452 0.00099863 0.00051332
-4.99360686 -5.10517788 0.37209680
-0.00011126 -0.00025603 0.00085757
-2.87792428 -2.41145758 1.63263000
0.00003875 0.00032494 0.00072269
-4.22265338 -2.78345221 4.31907701
0.00114514 0.00017980 -0.00016991
14.12456826 -11.73361314 -11.18310912
-0.00057804 -0.00005373 -0.00027583
12.75132748 -9.25551869 -10.02090927
-0.00043727 0.00046074 -0.00083370
0.24155584 8.01168695 16.03200028
0.00010016 0.00005464 -0.00068579
0.10398602 6.41856214 18.62396020
0.00025154 -0.00043207 0.00013409
-28.28741803 17.76847058 31.00130075
0.00112894 -0.00033944 -0.00060117
-27.49610910 15.48595892 29.14265701
0.00093013 0.00015259 0.00038318
4.67029282 -7.53533357 -6.36891630
0.00010334 0.00034241 -0.00083839
5.27131376 -7.92426236 -3.65819216
0.00086966 0.00024304 0.00025675
4.50097734 20.43473598 4.30404199
-0.00068530 -0.00088730 -0.00083717
7.07201630 19.46321534 3.40242167
0.00014829 -0.00000760 -0.00000053
16.20502551 -1.92160720 13.13123180
-0.00067291 -0.00036369 -0.00013220
13.87887971 -2.08941716 11.59653276
-0.00074648 -0.00128995 -0.00071104
14.06926133 1.63624930 12.58927664
0.00062585 -0.00055168 -0.00044851
12.76232509 3.40175025 14.31842118
-0.00023473 0.00002578 0.00009311
12.06884197 -19.64742738 10.14955940
0.00023748 -0.00000859 0.00001039
11.73987083 -21.11052708 7.47652497
-0.00073786 0.00010586 0.00011494
-21.01663597 7.70209993 -19.11604499
-0.00065605 0.00021033 -0.00069586
-23.14690774 6.09031635 -20.71415908
0.00070998 -0.00115779 -0.00024693
1.17348756 0.15325933 -16.12675102
-0.00072396 0.00105715 0.00022165
0.44577612 -2.69254653 -15.89133525
0.00060607 -0.00039986 -0.00023487
16.82872407 4.20441403 -9.95049333
0.00096906 -0.00003144 0.00029353
17.17607486 5.73860980 -7.47187334
0.00057211 0.00104126 -0.00044555
3.54693695 -5.55158879 0.35653711
0.00062157 -0.00099869 0.00000806
2.95795977 -8.28383344 0.90159707
0.00005686 0.00027987 -0.00055107
16.36162429 -17.00181411 7.87021192
0.00041003 0.00080773 0.00006874
15.27115696 -14.28130481 8.34489046
0.00000288 -0.00089014 -0.00013068
2.82750326 -2.50887270 13.18679897
-0.00022585 -0.00066894 0.00099248
0.29737988 -1.18681464 14.27446804
0.00042660 -0.00080891 -0.00059203
12.88616083 -9.14367375 -14.30191688
-0.00110091 0.00076802 0.00097049
14.66215634 -7.34875209 -16.22812501
0.00066701 0.00063097 0.00070187
10.27344270 22.05172593 -8.94177995
-0.00001026 0.00085589 0.00018548
11.42262992 19.29104015 -9.32232754
-0.00031307 0.00036505 -0.00015597
11.10145897 30.82700738 22.31843309
0.00017987 -0.00025795 0.00008615
11.42095927 33.66590932 21.58452686
0.00139615 0.00002402 0.00059380
2.00664914 -6.78937467 -18.34604041
0.00009310 -0.00005397 -0.00002955
2.17570507 -6.49991380 -15.58909291
0.00027165 0.00008134 -0.00049741
-20.14725734 7.08503953 -10.32325887
0.00041991 -0.00029806 0.00010331
-22.77838561 7.61272955 -11.96553989
-0.00023078 0.00055680 -0.00064308
-11.14308586 -7.19392194 17.21915208
0.00003633 0.00023729 0.00001598
-8.44949222 -7.63896536 15.67861304
-0.00092286 0.00033433 -0.00004199
6.40459921 16.88683316 34.24736676
0.00020500 0.00052732 -0.00018233
8.76302379 15.14319829 34.78193955
0.00030073 0.00126360 -0.00106116
-12.55178101 -6.47586710 -2.15337829
-0.00022586 -0.00023719 -0.00061438
-14.84753918 -5.90585179 -3.96375679
-0.00073968 -0.00017964 -0.00013412
-40.63005367 4.43160799 -7.02470931
-0.00002352 -0.00061799 -0.00044708
-41.04419946 2.12980356 -5.06366026
0.00023669 -0.00092236 0.00004425
-3.57241930 13.90221195 -14.20860288
-0.00034738 -0.00030866 0.00024758
-1.38988348 12.98751430 -12.50854754
0.00030025 0.00041073 0.00085812
-5.97133582 21.02180838 9.39896413
0.00017082 -0.00103888 -0.00032717
-2.97238469 21.51690344 8.36877050
-0.00044228 0.00093109 0.00014424
-16.43069431 -18.57070411 2.07311520
-0.00053698 0.00042011 0.00004108
-14.41918524 -17.87537257 4.21722662
0.00102820 0.00076543 -0.00010292
0.23300346 -0.63346867 22.25558227
-0.00049138 -0.00036456 0.00031156
0.44865434 -3.43984069 22.53332581
-0.00068452 0.00015969 -0.00024468
-12.16610000 -5.42226456 3.39186999
0.00002612 -0.00006400 -0.00107612
-12.20003394 -4.93418412 6.24840243
-0.00054114 -0.00118631 -0.00056604
14.79759492 7.24873379 -3.50224930
-0.00011138 0.00004244 -0.00068242
17.62350942 8.48537428 -3.63438577
-0.00144510 -0.00001208 -0.00100327
20.52145526 -21.16813112 -9.35612776
0.00021966 0.00021498 -0.00120100
21.37144743 -22.70053166 -11.66216301
0.00134093 -0.00033010 0.00058000
-6.38032738 -1.78940581 -5.80633538
-0.00008939 0.00033954 -0.00069510
-4.18491145 -1.21705894 -7.70346705
0.00056328 -0.00064286 0.00077042
4.36826673 -22.28061040 -19.21580100
0.00049297 -0.00047775 0.00068561
2.38630440 -19.95492184 -18.26232120
-0.00132073 -0.00083414 -0.00062740
-10.84720567 1.23334114 -28.96278667
-0.00002147 0.00172368 0.00064375
-13.45937265 2.39878717 -29.11350554
0.00043121 -0.00042334 0.00023827
-11.20340928 -8.84843121 1.04104077
-0.00093182 -0.00061656 -0.00076828
-9.13955088 -7.27347996 0.03274219
0.00081044 -0.00008662 -0.00027231
10.23962302 1.21782329 -19.77270925
-0.00064092 0.00021335 -0.00038110
11.52050940 -1.40862378 -19.14530249
-0.00017389 -0.00052643 -0.00047724
1.09695469 -28.77026233 15.18928560
-0.00022101 -0.00069612 -0.00070649
0.74950162 -31.56778482 14.22050913
-0.00033346 0.00095714 0.00020484
4.04949906 13.41837539 -12.56950447
-0.00044580 0.00035163 -0.00028643
2.68827148 10.83154710 -12.16130313
-0.00026038 -0.00034618 -0.00071195
13.21151424 13.27253327 -18.22426161
-0.00037507 -0.00026092 -0.00023909
14.65615916 11.68650436 -20.36970703
0.00023453 0.00107698 -0.00015725
-12.82971855 -13.53573377 4.83207804
-0.00080049 -0.00036808 -0.00022786
-13.17647638 -15.57026645 7.06424316
-0.00044935 0.00022368 0.00066366