First atomset in PBE400 file s0025/md080.r
-2.65206373 1.42584782 -14.10148522
-0.00004874 0.00019923 0.00009768
8.12671536 11.44291603 1.77963572
0.00001360 0.00013323 0.00001442
-15.65304037 -3.81520239 21.96541557
-0.00041894 0.00006543 0.00016861
5.48314198 19.61264667 2.68757849
0.00004792 0.00001628 0.00043282
-12.70618875 -23.02640818 10.10731121
0.00014709 0.00007634 0.00009660
11.58390665 -10.55608900 13.42965823
-0.00036572 -0.00013929 0.00037512
4.63439421 3.65959039 8.40182856
0.00022639 0.00003070 0.00019451
16.48192878 -3.33366592 -7.13790520
-0.00001683 0.00020651 -0.00005132
-14.86401926 7.02220768 14.81521161
0.00034067 -0.00013342 0.00000425
-4.96007644 -6.62724782 4.11087253
0.00002720 -0.00001409 0.00022415
-12.35586165 1.54367802 -18.84281117
0.00013430 -0.00006356 -0.00004653
-18.75307989 4.81832981 40.65576935
-0.00008222 -0.00004091 0.00011738
4.67069013 8.18561608 -23.29725709
-0.00004283 0.00004193 0.00032589
0.23482274 -3.97255305 3.10571621
0.00007811 0.00001869 0.00033009
-15.02629174 -20.11571079 1.03076221
0.00003943 0.00012572 -0.00007942
18.56596378 2.75726390 1.09123697
0.00043242 -0.00008713 0.00002665
22.12576814 -17.06146790 -32.67491389
0.00008426 -0.00023308 0.00001112
12.70586943 2.86302627 -3.54494300
0.00011830 0.00047674 -0.00007788
0.78520973 -25.31244814 7.87816766
-0.00004640 -0.00002749 0.00015172
12.01737899 -12.98853127 -18.21690646
-0.00024785 -0.00001623 -0.00007909
-1.56598301 -5.52288216 -12.68043506
0.00019126 0.00012310 0.00014143
-0.38597040 1.07912819 1.00114293
0.00040565 0.00001760 -0.00030452
1.08955815 -16.11682280 -3.74509969
-0.00005143 -0.00016703 -0.00011102
-6.47602891 11.76607856 3.12903400
0.00000464 -0.00012304 0.00002384
16.31126968 20.37278533 1.12294208
0.00004955 -0.00029994 -0.00003464
2.78686228 4.59367287 3.32498975
-0.00018758 0.00025104 -0.00007295
-11.52584546 14.06711408 -1.40046794
-0.00009873 0.00009386 0.00002735
8.37397863 -16.24811394 9.75845292
-0.00000880 0.00000764 0.00007114
4.07808896 1.41186358 12.93605068
-0.00004006 0.00018543 -0.00047021
-10.84260797 -17.73554665 7.90107353
-0.00002985 0.00023655 0.00031271
-14.84125609 -3.78447898 -6.77271457
0.00032602 0.00003101 -0.00000787
-11.33911088 -0.25767274 -8.17012455
-0.00023652 -0.00006691 -0.00012786
16.24975357 -15.80174731 -12.40881127
-0.00028144 0.00003797 -0.00012477
-4.47527376 -12.81096500 7.76883889
0.00025762 0.00009620 0.00012942
-8.86897279 -6.82680156 -10.28920108
-0.00038180 -0.00023038 0.00005229
-18.92675276 -9.32491784 9.15300587
0.00001713 0.00001825 -0.00038369
-3.33910541 -10.00040550 -3.76146645
-0.00035122 -0.00004504 0.00030753
12.23722493 -0.78099787 -23.42146908
0.00025470 -0.00014955 0.00033639
3.66728616 -8.43661303 -4.96211261
-0.00040381 -0.00003972 -0.00021532
25.84143282 35.03494117 14.93837646
0.00009932 0.00000551 -0.00007963
6.60802138 24.32861253 -3.18733742
0.00000679 -0.00019824 -0.00000107
-3.56782257 -0.81967321 -9.72208804
0.00016376 0.00002959 0.00013394
-4.87209422 7.52590088 0.06167275
0.00014322 0.00000507 0.00003468
20.75508535 2.82967532 -6.22473253
0.00051255 -0.00024555 0.00013191
11.00480734 20.16396309 5.91926815
-0.00034624 -0.00027169 0.00005940
16.13817130 -6.57974917 -2.87556035
0.00004533 0.00017541 -0.00026944
1.32699747 19.19719593 16.70283333
0.00004867 -0.00008332 0.00012619
-17.56802918 -3.61049227 11.68948053
0.00006220 0.00014204 0.00012990
1.06306697 -23.88514269 -3.48615968
0.00046767 -0.00022508 -0.00007467
17.02465232 5.59870659 -4.73166044
0.00030987 -0.00020385 0.00022242
0.82567122 15.65028796 -0.73143966
0.00010758 -0.00013309 -0.00015264
-6.73120228 1.38110370 -17.09983702
-0.00037924 -0.00038209 -0.00016439
-14.26104021 14.48008896 -5.77080761
-0.00021307 -0.00014535 -0.00029558
-27.70942292 -9.39559057 -12.14073247
-0.00008535 -0.00037182 -0.00004677
-3.14247610 11.03807719 -8.19870835
0.00015975 -0.00012712 -0.00010795
-17.78484303 22.21683433 -16.11971686
-0.00021743 -0.00003226 -0.00020777
-9.97045262 8.86562608 -0.19174126
-0.00002318 -0.00012511 -0.00006164
8.77787204 8.74700948 -3.64790959
0.00005024 0.00005359 0.00001496
-0.49343641 9.92174717 1.66471849
-0.00010719 0.00018250 -0.00003252
13.18197473 -15.55560342 -8.20267230
-0.00015073 0.00002668 0.00012976
4.44828044 -8.92213691 3.80835697
0.00015279 0.00011750 0.00028311
15.42024048 -4.29850828 7.96782186
-0.00005565 -0.00010313 -0.00007910
22.65004502 6.12049798 8.71023065
0.00018787 0.00062404 0.00000353
9.29282859 -11.82591173 9.19989425
0.00000138 -0.00010497 -0.00021307
-4.33578664 1.32225748 -15.17343692
0.00119634 0.00050589 0.00004063
-1.85181250 3.07422485 -14.58705977
0.00012481 0.00020110 -0.00065185
8.98414828 11.86049961 0.11143234
0.00045127 0.00116913 -0.00017283
7.06654644 12.93256417 2.36370811
-0.00031979 0.00026638 0.00152073
-14.03761392 -3.29857130 22.78865439
0.00018149 -0.00078851 -0.00051020
-15.38296961 -3.44394236 20.18862841
0.00103796 -0.00049614 -0.00035065
5.31372255 17.81374659 3.34114014
-0.00018318 0.00084822 0.00055002
5.81111991 19.40771464 0.88005768
-0.00134929 -0.00016745 0.00107407
-12.80432186 -24.37691115 8.70785602
0.00053538 0.00035557 -0.00014461
-11.51905287 -21.67050884 9.47431009
0.00061833 -0.00057236 -0.00039887
13.22881412 -9.35612459 13.39160369
0.00011246 -0.00054633 -0.00011856
12.25737042 -12.29862827 13.94357715
-0.00043764 0.00107708 -0.00067320
5.72887258 2.21005809 7.89368996
0.00003049 -0.00023826 0.00038969
5.83773472 4.97979718 9.04779274
0.00020910 0.00013798 0.00029289
18.05605609 -2.45037439 -7.79193875
0.00105054 0.00010518 0.00101135
15.05799772 -2.12625056 -7.55057825
-0.00049730 -0.00103340 -0.00117841
-15.94252070 5.75004722 15.65374328
0.00002614 0.00071914 -0.00019359
-15.11241437 7.30014685 13.03545431
0.00058979 0.00081657 0.00005342
-3.36106591 -6.36730982 4.88497230
0.00001880 -0.00012677 0.00026116
-5.60204911 -5.19585212 3.06332506
-0.00099554 -0.00070193 0.00017036
-11.08657891 2.64521353 -17.88238796
0.00038715 0.00001896 -0.00056641
-12.25913247 -0.24031218 -18.16588604
0.00125256 0.00038765 -0.00128584
-19.43454114 4.52994938 38.94947584
0.00013678 0.00059369 -0.00044559
-18.45913012 2.97775919 40.99068104
0.00045116 0.00144665 0.00044729
3.79171038 8.12380466 -24.97468357
0.00031237 0.00080562 0.00095024
5.93188213 9.61875118 -23.25542147
0.00032601 0.00071309 0.00034206
1.94547652 -3.50021832 2.79014958
-0.00079454 -0.00089594 -0.00055989
-0.61245036 -2.41889590 2.36583718
-0.00081045 0.00163710 0.00092322
-16.36892256 -18.85302418 1.01356882
-0.00077316 0.00039963 -0.00012189
-15.15666664 -21.16530996 2.44910725
0.00001471 0.00094360 -0.00055569
17.53024065 1.42637130 0.50982183
-0.00046342 -0.00030966 0.00013504
20.25313986 1.88515546 0.93472481
0.00031930 -0.00046121 0.00089295
21.28000161 -15.35484081 -32.17150007
-0.00012608 -0.00077676 -0.00040746
22.94995433 -16.90123404 -34.41208267
-0.00012994 0.00064143 -0.00052870
14.25693942 3.81250231 -3.91455530
-0.00058164 0.00071110 -0.00042334
11.40007437 4.28388383 -3.49945878
-0.00000969 -0.00058545 0.00047281
-0.31844753 -23.88390381 8.34318515
0.00051024 0.00067596 0.00003923
0.21024199 -25.88237057 6.23208248
0.00003483 -0.00008866 -0.00109557
10.63603666 -12.90615727 -19.52233166
0.00033039 0.00076169 -0.00072734
13.67612498 -12.80149922 -19.05726690
0.00019620 -0.00037049 -0.00015436
-0.26736678 -4.76646364 -13.69870787
-0.00089031 0.00006965 -0.00067387
-2.02030586 -4.07411678 -11.65844910
-0.00030165 0.00013871 0.00008443
0.99361762 2.18024853 1.75691027
0.00021314 0.00074228 -0.00058672
0.11515360 0.53533544 -0.86529779
-0.00052463 -0.00004415 0.00031995
1.90123878 -17.00867431 -5.22068032
-0.00003917 -0.00012006 -0.00032638
-0.74082752 -16.48057609 -4.05169759
-0.00065614 0.00040659 0.00063825
-5.75919908 13.45417773 3.19747167
0.00005725 -0.00021586 0.00055549
-6.38475658 10.85678937 1.56049770
0.00009915 -0.00001680 -0.00112418
16.35653744 19.02835570 -0.28418494
-0.00076986 0.00071272 -0.00077421
14.77774897 21.52605404 0.75130566
-0.00123947 -0.00094830 0.00026080
3.84115685 3.89262077 4.81641107
0.00084474 -0.00037839 0.00050182
3.96185503 5.67553157 2.39984400
-0.00086974 -0.00065414 -0.00073193
-10.86611382 12.54479400 -0.84248963
-0.00048257 0.00054372 -0.00049564
-12.22466995 13.65691695 -2.94781640
-0.00001665 -0.00016772 0.00031906
8.38848719 -14.50634346 9.09382277
0.00043741 -0.00058435 0.00043901
10.16174732 -16.81727915 9.38963296
-0.00095079 -0.00035257 0.00021010
4.57601752 -0.43459082 12.98786840
0.00094230 -0.00047886 -0.00045835
3.72031612 1.87973688 11.11474654
-0.00036832 -0.00010253 0.00099326
-11.04487936 -16.39296837 6.58286623
0.00002442 -0.00060965 0.00036554
-9.39188956 -16.92794201 8.97013253
-0.00003734 0.00072533 -0.00037210
-13.68080239 -2.37040386 -7.21545953
0.00010372 -0.00098856 -0.00005816
-16.42344552 -3.56070341 -7.85981499
-0.00051664 -0.00063881 -0.00006711
-11.45101029 0.49884449 -9.82352791
-0.00082964 0.00108405 -0.00023492
-11.60550566 1.26891034 -7.17838393
-0.00035640 0.00059970 -0.00052815
17.64379714 -16.94463275 -12.09721164
-0.00043552 -0.00063900 -0.00021740
15.26946135 -15.34896536 -10.90783951
0.00090589 0.00064369 0.00058804
-5.22412489 -12.53108846 6.03775347
-0.00002530 -0.00062518 0.00038061
-5.80520338 -13.70210503 8.60837193
-0.00020580 -0.00015391 -0.00093601
-8.24883783 -5.39113504 -9.18548588
0.00016685 -0.00046609 0.00066774
-7.27172123 -7.78823590 -10.45518506
-0.00060183 0.00008506 0.00074441
-19.36780982 -9.93261785 10.81769512
-0.00002912 0.00020422 -0.00004874
-17.08401646 -9.50265990 9.17561325
0.00078547 -0.00085491 -0.00151765
-2.20495753 -9.42331116 -2.47781795
-0.00094168 0.00063357 -0.00053462
-4.83540331 -8.89348539 -3.39985705
0.00058961 -0.00060415 -0.00062679
12.16015807 0.44793773 -24.73451077
-0.00056730 0.00005473 0.00073604
11.99688230 0.09472369 -21.75155048
-0.00019026 0.00017936 -0.00066132
3.06303912 -9.88378774 -5.92946506
0.00029609 -0.00030894 -0.00118262
5.42910626 -8.55045740 -5.11461050
-0.00028055 -0.00034205 0.00041974
26.97651496 33.57934769 15.14956949
0.00040142 0.00020341 -0.00028487
24.13421149 34.71691168 14.52493723
-0.00032264 -0.00050868 -0.00103693
6.79422993 22.68561120 -2.43467521
-0.00072623 -0.00055313 -0.00013448
6.97492970 25.24896421 -1.50032788
0.00010193 -0.00005971 -0.00015678
-3.50071361 0.50650118 -8.51370232
-0.00022053 -0.00002250 -0.00004727
-3.20091407 0.11561035 -11.38620470
-0.00028297 0.00061632 0.00093776
-4.59325915 5.71288437 0.44197405
-0.00054803 0.00036066 -0.00050842
-3.30933770 8.28092160 0.90908617
-0.00040254 0.00050621 -0.00050879
21.40827042 3.86893868 -7.67167958
0.00005115 0.00055785 0.00032023
22.19234628 2.15936248 -5.37911402
0.00043768 -0.00058297 -0.00025606
10.06855117 19.57000630 4.36974431
-0.00079115 -0.00021296 -0.00051864
12.73103073 19.59532672 6.36937239
0.00004113 0.00026189 -0.00014872
14.71566983 -7.65451677 -2.32691529
0.00071432 0.00109055 -0.00014942
15.81082975 -5.53459891 -4.44426262
-0.00040667 -0.00086368 -0.00007134
-0.14597828 19.50424023 15.57008641
0.00080060 0.00097121 -0.00082782
1.79297848 17.47305669 16.75028448
-0.00024720 -0.00010446 0.00089408
-18.94584262 -4.78053905 11.59532398
-0.00045837 -0.00053875 -0.00201377
-17.61215675 -2.55662922 10.08901146
0.00026890 0.00089340 -0.00022441
1.14797414 -25.53906703 -4.57920854
-0.00029347 -0.00031619 0.00042219
2.83292709 -23.23888514 -3.26048692
0.00040227 0.00158770 0.00081846
18.63433078 4.50959877 -5.14228236
0.00028150 0.00141988 0.00010902
17.65534947 6.59616639 -3.21418553
0.00078782 0.00130597 -0.00017711
1.80873228 15.46022137 -2.22758328
0.00060766 -0.00037258 0.00117711
0.87390903 17.47528882 -0.62413289
-0.00087141 -0.00005606 -0.00053708
-7.53432957 -0.23782898 -16.79469225
0.00067704 -0.00036975 0.00163762
-6.47287192 1.69699922 -18.87033818
0.00018311 -0.00052796 -0.00041751
-13.33302443 13.83111176 -7.29269386
0.00103763 -0.00051015 0.00039303
-14.24956438 16.31911528 -5.75838748
0.00030932 -0.00040501 -0.00046322
-28.05148855 -10.36330352 -13.69875702
0.00043840 0.00033951 -0.00009465
-26.53359541 -7.85703377 -12.48602682
0.00072251 -0.00072371 -0.00015887
-3.40220302 11.93040505 -6.57142606
-0.00112888 -0.00019213 0.00003565
-3.53085751 12.24258959 -9.39229479
0.00053438 0.00027198 0.00056254
-17.12218402 21.43179978 -17.69740580
0.00065395 0.00068477 0.00013715
-19.68072172 22.01400188 -16.14206771
0.00003420 0.00093036 -0.00060865
-11.29943157 8.30968710 -1.32132045
-0.00080071 0.00040861 0.00051915
-8.52306470 7.69554789 -0.06140759
0.00031218 -0.00058908 0.00071444
7.57169809 7.39732196 -3.38235596
-0.00033028 0.00063996 -0.00066499
9.12599232 8.46615997 -5.46416053
-0.00006679 -0.00166269 -0.00045877
0.26540339 11.65470231 1.77824017
-0.00029764 -0.00025190 0.00051898
0.97588973 8.81227140 1.98644386
0.00017663 -0.00108963 -0.00097562
11.34595677 -16.11128573 -8.24309062
-0.00119898 -0.00066649 -0.00065615
13.80480681 -15.80188738 -6.46944841
-0.00089974 -0.00005219 0.00070856
2.98345208 -8.85128643 2.77028437
0.00063864 -0.00019536 -0.00036324
4.01107431 -9.56723740 5.56434888
-0.00082373 -0.00036735 0.00028853
14.99586954 -5.29594122 9.48134316
0.00004930 0.00044528 0.00020076
16.10637920 -5.46954114 6.65157958
-0.00007690 -0.00057422 -0.00006045
21.64285983 7.60359165 8.38898381
-0.00028065 -0.00019692 -0.00158339
23.97093293 6.49845956 7.59192088
-0.00077660 0.00127607 -0.00124597
10.77131782 -11.72921428 7.90716343
-0.00060138 0.00053534 0.00057536
9.87128443 -10.92369795 10.77892669
-0.00045909 -0.00086686 -0.00007241