First atomset in PBE400 file s0028/md111.r
26.21965460 8.88551444 -21.38582271
-0.00004060 -0.00004366 0.00009654
2.20988316 -6.46216121 -15.49448788
-0.00007355 0.00003848 -0.00023305
14.65661547 5.49786184 0.67029022
-0.00006971 0.00004131 -0.00008995
-13.13215987 16.07187682 13.92461251
0.00002070 0.00040863 -0.00020563
-16.27463676 3.40977057 14.91970462
-0.00015728 0.00001234 0.00035626
15.54215615 5.04979632 -8.00334794
-0.00001744 0.00013433 0.00020057
-0.57217053 3.21928637 -3.19896664
0.00023325 0.00018303 0.00003335
-3.72434478 -15.57007152 -9.30629842
0.00006378 0.00004379 0.00002484
5.25812936 -12.88788575 -9.38709992
0.00006999 -0.00004280 0.00014287
-9.71058012 -11.21405812 -14.75091242
-0.00013354 0.00035976 0.00008080
-2.59224409 13.69423920 -17.42010790
-0.00030777 -0.00004700 0.00016620
3.75305011 -21.62954780 7.16670791
0.00027520 -0.00014463 0.00025156
-10.36648148 -1.26817049 -20.49458610
-0.00040722 -0.00005752 -0.00018115
6.27826581 -29.14234749 16.02966796
-0.00005493 -0.00005912 0.00030645
27.64588234 -17.25547754 11.92227215
-0.00029025 -0.00038124 0.00006245
1.72024409 -1.90070608 9.46668859
0.00000466 0.00015885 -0.00018447
-7.74876714 13.36085975 -4.87557647
0.00014664 -0.00042389 -0.00001444
31.10230312 -7.31132348 5.97874670
0.00021981 -0.00026541 0.00025465
-5.14315773 -3.43473130 1.66349551
-0.00030942 -0.00015560 -0.00014777
-7.62763397 15.64490894 5.56299577
-0.00001864 -0.00018569 0.00037199
-5.86553614 -2.81819012 16.25582585
-0.00032780 0.00022912 -0.00024398
5.02996692 5.97487972 -4.26429533
-0.00014882 0.00047574 -0.00016343
8.61012140 -4.02221963 20.63739972
-0.00005652 0.00011281 -0.00011267
23.18576811 18.07645291 3.00928323
0.00035002 -0.00003985 0.00061888
-21.30044102 -10.91387893 10.53699122
0.00015079 -0.00020347 -0.00018367
9.81725713 0.84420275 -4.32181336
0.00019025 -0.00019216 -0.00005401
-11.10759999 4.27943304 8.66597212
0.00000217 -0.00022471 -0.00056143
-8.67141354 -20.28212685 -3.40031033
0.00036569 -0.00009656 -0.00013211
-13.62482244 11.25742345 11.70662048
0.00009396 0.00017904 -0.00001470
-11.67012032 -13.51451611 -3.33360047
0.00029456 0.00030397 0.00021705
-1.02291085 19.38396197 -8.38082144
0.00041328 0.00001522 0.00007869
5.31325100 -0.90368853 2.29363316
-0.00018246 -0.00007432 -0.00016184
-7.35740597 0.65885540 -11.02765972
-0.00005902 -0.00014574 0.00013048
-10.07880426 -5.35486743 -6.11464383
0.00002109 -0.00021653 0.00005278
11.16939269 -11.22958073 1.22908778
0.00045465 0.00011774 -0.00046656
-18.56588020 12.78097505 -23.57960124
0.00032362 0.00014751 0.00011028
4.74918990 22.24231038 14.06214955
0.00014043 0.00023657 -0.00015388
-7.47908462 14.62286120 13.22460860
0.00016699 0.00020358 0.00003559
-21.85961745 15.36012958 -5.40406202
0.00003410 -0.00037169 -0.00018796
-6.41558531 -16.35186770 8.96357268
-0.00033109 -0.00044127 -0.00001349
-6.80966838 15.31053094 23.27896385
0.00009273 0.00020200 0.00053034
10.67137816 -44.14114574 1.24788689
0.00015088 -0.00005003 0.00000108
13.69184201 -25.21907225 7.98349417
-0.00021890 -0.00005329 0.00002352
0.36954009 -20.35679922 3.32662664
-0.00009793 -0.00019378 0.00000145
-5.23405846 -3.32647566 7.17154786
0.00019827 -0.00028363 -0.00029408
10.14672741 -5.13453817 1.88189390
0.00011155 -0.00026060 -0.00004760
-17.10179042 10.71078029 -4.57594361
0.00009396 -0.00025043 -0.00003337
-0.46565771 4.91787879 -12.05694589
0.00031374 -0.00032815 0.00009760
3.71255253 17.45603311 -23.91725484
0.00008557 0.00031753 -0.00073971
-16.06156100 10.15123263 -16.61963908
0.00013353 -0.00030234 0.00006928
-12.18692522 -16.78099106 -10.44391679
-0.00011382 -0.00011241 0.00000969
5.93275290 4.45493900 1.20566528
-0.00009919 0.00012146 -0.00008872
-1.76129207 7.68802593 -0.62252299
-0.00034385 0.00030890 -0.00029049
-22.95062957 0.91107517 -8.25464032
0.00000194 0.00010033 -0.00027733
20.66682089 8.02810254 -18.02413981
-0.00007357 0.00009167 -0.00068127
20.79422822 -7.83651490 12.01831070
-0.00008506 0.00018082 0.00029782
-2.21846935 11.67210928 -5.56783590
-0.00034534 -0.00006760 0.00010554
20.67448628 1.06584695 8.49187481
0.00005252 0.00004755 0.00035478
34.70550326 -29.44970682 9.51333843
-0.00008269 -0.00010032 0.00007828
1.80268583 8.85851668 -16.54427300
0.00026058 0.00051734 0.00032435
-5.38476505 -0.26850027 20.91856091
-0.00025503 -0.00002865 0.00001418
7.90767137 4.60525406 7.39841282
-0.00023337 -0.00003621 0.00015306
-4.64284136 26.92787097 27.18775155
0.00026607 -0.00016359 -0.00020296
-5.54287080 -13.35976685 -22.01900552
0.00023039 0.00009711 0.00025725
27.03170220 10.58082816 -21.90239400
-0.00021426 -0.00068573 -0.00010583
25.80877504 9.10447250 -19.34892355
-0.00112561 -0.00027860 -0.00028195
1.57157228 -7.84220232 -14.50286341
0.00020250 0.00007103 -0.00048307
4.04696668 -6.92354862 -15.67161116
0.00031728 0.00049020 0.00017302
12.85043476 4.92079011 1.25807500
-0.00037143 0.00026640 0.00062899
15.93985807 4.79107478 1.81708768
-0.00017108 -0.00006418 -0.00009974
-14.92625383 16.42371044 14.96225237
0.00048280 0.00033207 0.00066785
-13.14532559 14.13191251 13.47600588
0.00034876 0.00013287 -0.00029497
-16.95452371 3.77564262 16.62944692
-0.00085133 0.00007159 -0.00102000
-14.85233447 4.63917067 14.62228470
0.00014534 -0.00022620 0.00054799
15.66495270 3.48099464 -8.97522193
-0.00063207 0.00022017 -0.00011132
15.27590619 4.61390403 -6.25607722
0.00066293 -0.00019674 0.00000110
-1.59871351 1.68300722 -3.08401638
0.00078663 -0.00060663 -0.00010717
0.01990010 2.94819433 -5.03041588
-0.00027193 -0.00006492 0.00144156
-5.25515918 -16.50775738 -8.75765987
-0.00052844 0.00016299 -0.00017756
-3.20215378 -14.31571895 -8.06025273
-0.00078967 0.00079552 -0.00011835
6.78221238 -12.64142023 -10.63019871
0.00088737 0.00004848 0.00037270
4.65389550 -14.65505968 -10.22442379
0.00030875 0.00106331 0.00058622
-8.60989825 -12.66269079 -14.95594245
0.00050470 0.00020378 -0.00067367
-9.02631821 -9.66643613 -15.60980065
-0.00036454 0.00089605 0.00088319
-1.24970451 14.73646987 -18.00369288
-0.00094162 -0.00025664 0.00045053
-2.36005685 14.06674735 -15.48257575
-0.00016343 0.00133091 -0.00051650
2.53153039 -21.13971009 5.87690285
-0.00033870 -0.00029995 -0.00077254
2.62945397 -22.99213076 7.89017896
0.00024976 -0.00077127 -0.00032091
-8.86033147 -1.57725297 -21.42333783
0.00013535 0.00054598 0.00036596
-11.30089928 0.30567486 -20.92838834
0.00112310 0.00022244 0.00027354
5.75659078 -27.67817324 15.06384769
0.00089326 0.00050455 0.00005563
6.72763828 -28.54186782 17.63943246
-0.00069667 0.00023619 -0.00041549
28.62891534 -18.45368181 13.12817292
0.00062306 0.00022500 -0.00064653
25.93460136 -18.06822828 11.79958761
-0.00061128 0.00087161 0.00018776
2.89282383 -1.43798834 10.88347209
-0.00120384 -0.00031923 0.00032779
2.17500317 -3.68415143 9.02866797
0.00095348 0.00034062 0.00025946
-8.42308782 11.81999125 -4.17916436
-0.00020048 -0.00080237 0.00009778
-6.01429252 12.72256184 -4.89836126
-0.00009158 0.00018518 -0.00035967
31.69022029 -9.13818770 5.86699715
-0.00024124 0.00063378 0.00016990
32.14621699 -6.64302947 7.39260903
0.00004807 0.00090582 0.00027829
-4.97965893 -1.93653407 0.55050999
0.00096999 0.00082689 -0.00094058
-5.94154030 -4.85744084 0.68994685
0.00011546 0.00019562 -0.00039196
-8.08626070 16.02597432 3.78491202
0.00009860 0.00046109 -0.00019151
-5.89013510 14.95978824 5.45284490
-0.00011611 0.00051598 0.00003666
-4.47750535 -3.79450397 15.57578018
-0.00030422 -0.00082438 -0.00005338
-7.48149460 -3.82735235 16.05370875
-0.00176532 -0.00031244 0.00039742
3.30328377 5.83359443 -4.76734694
0.00029278 -0.00003247 -0.00081905
5.50844738 7.80720577 -4.64965773
0.00031816 -0.00112155 -0.00019088
9.10268372 -3.84253735 22.49204828
-0.00034726 0.00006081 -0.00144498
10.22382904 -4.50756882 19.74066259
0.00110553 -0.00006990 0.00017348
21.60824020 18.96437893 3.62008757
-0.00005507 0.00043270 -0.00096456
24.21319155 17.94913346 4.61216929
-0.00053628 -0.00029768 -0.00101321
-19.74632958 -11.62452996 11.51677646
-0.00062880 0.00047752 0.00007390
-22.20913064 -12.38621732 9.80964254
0.00130415 0.00022679 0.00037560
9.06285825 -0.78806213 -3.91513738
0.00053234 0.00057625 0.00084174
8.83512890 1.42630533 -5.83755731
0.00040541 -0.00083121 0.00037956
-12.93880051 4.34923088 8.09680713
-0.00081298 -0.00013231 0.00063848
-10.60766382 2.51474082 8.50364060
0.00015694 0.00011661 -0.00012527
-10.38445807 -20.97207018 -3.67889913
-0.00030220 -0.00016454 0.00010671
-8.72757173 -19.12942044 -2.06088504
-0.00051500 -0.00054302 0.00027826
-12.49820593 11.85256400 10.21230869
-0.00133404 0.00022020 -0.00054780
-12.74598402 9.55055888 12.13822099
-0.00002389 -0.00051154 0.00027654
-13.02615750 -13.00245922 -4.33688157
0.00017423 -0.00134210 -0.00008349
-12.38284389 -13.52083035 -1.63379789
-0.00039137 -0.00037679 0.00126908
-1.33588524 18.40774763 -9.86488358
-0.00006852 -0.00102066 -0.00024883
-0.23949037 18.07031495 -7.11805461
0.00002466 0.00100100 -0.00026229
5.00380864 0.84556219 1.91159283
0.00057850 -0.00026753 0.00012060
4.57850594 -1.11050743 3.88273971
-0.00008634 -0.00023089 -0.00053296
-6.90594209 -0.55843192 -9.66358512
0.00087699 -0.00012886 -0.00050461
-8.45801220 -0.09420819 -12.30149844
0.00024461 0.00071171 0.00125134
-11.25311596 -5.93298726 -7.43080522
0.00076950 0.00073817 -0.00101303
-9.37439770 -6.82386252 -5.35092459
0.00013456 0.00131027 0.00068257
12.43283267 -9.80771758 0.87167586
-0.00112068 0.00002436 -0.00000495
11.12475304 -11.49581474 3.12233886
-0.00004473 0.00003286 -0.00030339
-19.09466733 14.50281211 -23.56454463
0.00058501 -0.00043955 0.00037609
-16.77593294 12.91760142 -23.27826312
0.00012214 -0.00001564 0.00062091
3.28952374 23.16178787 14.81186642
-0.00077988 0.00077963 -0.00030397
5.85005599 23.61746673 13.75087644
-0.00026329 -0.00065124 0.00015550
-8.42595534 13.61074072 12.00682552
0.00047574 -0.00087369 -0.00077058
-8.07869007 13.77036502 14.76627799
-0.00016830 -0.00023550 -0.00056794
-20.36037607 15.12547125 -6.50629784
-0.00051230 0.00028248 0.00001871
-21.09457342 16.23936689 -4.02167666
0.00034863 0.00152852 -0.00013133
-7.96682037 -17.35274242 8.93379716
0.00062156 0.00083150 -0.00030851
-5.67831275 -15.97671307 10.59830070
-0.00025282 0.00055075 -0.00058960
-6.39191309 13.56941931 23.69317712
-0.00133343 -0.00053454 0.00046190
-7.38982550 15.42762909 21.53868657
0.00042974 -0.00049738 0.00015506
9.01155878 -43.46429623 1.93112288
-0.00001044 -0.00023441 0.00088743
10.01048278 -44.82415858 -0.52177054
0.00060183 0.00012114 0.00014908
13.17360695 -25.13417499 6.19014300
-0.00035451 0.00046721 -0.00028420
15.59978188 -25.83713622 7.89389551
0.00029745 0.00086349 0.00073865
0.61981853 -20.26244353 1.41661167
0.00026410 -0.00014666 0.00146045
-1.39783374 -20.03080976 3.78149980
-0.00091781 -0.00074524 -0.00010133
-6.12904300 -4.91502010 6.90064884
-0.00061778 -0.00007524 -0.00076584
-4.93059459 -3.12739306 5.40356872
0.00022241 0.00055783 0.00050029
8.88442090 -6.32121631 2.84080858
-0.00037651 -0.00016127 -0.00051275
11.07230035 -3.98196957 2.88738408
-0.00079416 -0.00003791 -0.00005580
-17.64021026 10.72010084 -6.41547181
0.00052032 -0.00010489 -0.00057158
-18.23480414 11.67111050 -3.46552404
-0.00003138 0.00015377 0.00002762
-1.89391275 3.96955687 -12.69342625
-0.00077174 -0.00012528 0.00016623
-1.42050301 5.70445503 -10.68596732
-0.00022864 0.00159286 0.00059231
5.02445152 18.80364249 -23.97260649
-0.00046664 -0.00086485 0.00052939
2.18098552 18.05631608 -23.00693751
-0.00115878 -0.00089686 -0.00021524
-17.74321931 10.84810079 -16.56091954
-0.00058408 0.00049437 -0.00017824
-15.39704897 10.59767131 -14.91439332
-0.00000793 0.00031742 -0.00159766
-10.60703593 -16.75096347 -9.26696765
0.00006826 -0.00061830 0.00008585
-11.60128551 -17.72766603 -11.86439135
-0.00097101 0.00070916 0.00012662
4.79212072 6.07822476 1.69901023
-0.00058888 -0.00010490 0.00058787
5.72995459 4.58941648 -0.66919315
-0.00038621 0.00067376 0.00080473
-1.26469960 6.14876840 -1.55337820
-0.00054332 -0.00000807 0.00000475
-0.31427674 8.16413998 0.53809455
-0.00034841 -0.00049613 0.00103012
-23.67416033 -0.79318416 -8.75943520
0.00017897 -0.00063337 0.00051933
-23.34405021 2.22625577 -9.55568084
0.00022402 -0.00057009 0.00001560
19.45265434 7.64319005 -16.74034704
-0.00042999 -0.00006333 -0.00007540
20.33283821 9.62708028 -18.75287084
0.00038729 -0.00038487 -0.00028274
22.10315395 -9.03307495 12.56922847
0.00030634 -0.00038267 0.00010382
18.99285782 -8.61245205 12.51529903
0.00031519 0.00018940 -0.00016169
-2.40121150 10.59029330 -4.08374060
0.00006938 -0.00003114 -0.00034124
-0.81777113 12.90904215 -5.55036879
0.00048482 0.00063219 -0.00032689
19.40787543 -0.02861883 9.05167890
0.00010633 0.00045647 0.00060858
22.27566053 -0.02673956 8.97025278
0.00078808 -0.00022811 -0.00082045
35.65471590 -27.88654634 9.14986962
0.00123188 -0.00084281 -0.00082617
34.10004385 -29.60241896 11.22429015
0.00001275 -0.00052888 0.00005682
2.74618580 7.45242417 -15.85067048
-0.00037610 0.00010395 -0.00016770
0.10165151 8.37899664 -17.17635517
-0.00039410 0.00062235 0.00015831
-5.60495144 -1.23306071 19.33463382
-0.00150850 0.00004797 -0.00026581
-6.79920549 0.99316053 20.91648877
0.00022685 -0.00022894 0.00019798
6.35580800 3.71290793 7.40946858
0.00011731 0.00051469 0.00056266
7.66720718 6.09751902 6.16486537
0.00015344 0.00088324 -0.00080818
-4.50855393 28.69707818 27.87693350
-0.00048499 -0.00048767 0.00091051
-4.68571555 25.93603185 28.71559386
0.00041153 0.00001913 0.00072525
-7.29025802 -14.07480868 -21.81268481
-0.00155417 -0.00104245 0.00061820
-4.67338965 -14.79219115 -22.95310836
0.00045210 -0.00078427 0.00054037