First atomset in PBE400 file s0012/md092.r
10.66850701 -9.09247165 10.86631547
0.00014035 -0.00009128 0.00023786
-5.21687101 -11.31459028 -5.71176522
0.00019795 0.00015060 0.00020237
-33.95963571 -1.68858786 16.50859975
-0.00005936 -0.00014984 -0.00015629
23.56589122 9.70365782 -6.11899202
-0.00015326 0.00019608 -0.00005208
-4.10994497 20.27101406 -30.91931344
-0.00005873 -0.00007761 -0.00009030
16.53664662 13.42245982 -16.08740362
-0.00013150 0.00002038 0.00029289
5.24865364 -15.06474572 5.30266866
0.00017710 0.00009690 -0.00017710
12.56605108 -1.83115962 -17.08563565
0.00034973 -0.00008536 -0.00006727
11.48341013 2.65760626 -39.02583988
-0.00003913 0.00025684 -0.00002491
-12.45357608 -1.16710579 1.11812483
-0.00001400 -0.00026561 -0.00008265
-9.61451709 -30.23436643 14.00495568
0.00024700 -0.00027143 0.00000390
4.33698345 8.71693594 -10.98291056
-0.00017790 -0.00004962 -0.00001169
5.13209528 -2.85517570 -8.36264018
0.00004239 0.00006936 0.00005295
-11.30960578 8.13539122 -5.71812435
0.00017399 0.00026440 -0.00008561
-2.97261854 10.03084785 5.40163615
-0.00031783 0.00005211 0.00008425
12.66824881 30.89035218 12.48819061
0.00010007 0.00040379 0.00002318
22.37636640 0.28769804 19.41559386
-0.00013106 -0.00018391 -0.00001353
25.09840289 3.42512544 8.02048609
0.00012143 -0.00005732 0.00004815
0.31997292 21.30666923 -10.29182779
-0.00034386 0.00044515 -0.00006888
4.77825246 -6.59215092 3.64120569
0.00012666 0.00002998 -0.00006960
8.83914388 -11.53907107 18.55142870
-0.00014592 -0.00015200 -0.00028209
-2.88581321 1.36703182 -12.90003942
-0.00001331 0.00003678 -0.00001810
-16.28770656 4.03500378 5.56392611
0.00016321 0.00007415 -0.00024824
6.21951355 22.39270460 3.09936042
0.00011756 0.00006869 -0.00003948
-0.17371614 -3.81576382 8.08085218
0.00037696 -0.00002043 0.00015570
1.43352428 -2.80243786 2.98891907
-0.00004848 -0.00039212 0.00016708
4.77497655 13.02731148 -7.87903603
-0.00012642 0.00004574 0.00000015
8.06633665 5.07272065 -4.77369769
0.00018338 0.00004307 -0.00019798
-5.33531292 0.03563129 3.28170835
-0.00028184 -0.00014718 -0.00004466
1.85798806 15.62515787 -4.08740516
-0.00015970 0.00011719 0.00001826
9.36481923 4.33058011 0.60559600
-0.00023051 -0.00004757 -0.00013203
-10.54459562 -7.90418077 19.04933681
0.00002787 -0.00009006 0.00050587
1.07657927 8.62360870 8.32503029
0.00009761 -0.00017126 0.00019126
-3.07048233 16.74688652 -4.38214673
0.00005475 -0.00015063 0.00040957
-6.44705087 5.72581383 4.93885174
-0.00000784 0.00028091 -0.00002825
-1.20039488 5.81900182 14.16557683
0.00005055 -0.00012129 -0.00010826
12.12669661 -12.18302178 5.74808666
-0.00005377 -0.00016407 -0.00005286
-24.77528055 2.88029451 -19.37053990
0.00021623 0.00009724 -0.00008681
18.30158811 -15.96012997 -12.62379926
0.00003971 0.00008684 0.00005279
-0.29269227 -32.83821281 12.82332745
0.00029683 0.00014011 0.00008371
-10.23967936 7.66771185 2.13418215
0.00022166 -0.00007031 0.00003119
-25.78159557 10.86101536 1.11846013
-0.00037008 -0.00018005 0.00023665
5.69934186 -13.57576511 23.70956987
0.00033095 0.00027153 -0.00014879
-8.74178321 -6.40635085 1.96513351
-0.00023145 -0.00019239 0.00004420
-3.03456513 -3.00269590 -0.15262881
-0.00016642 -0.00028342 0.00014623
9.91631972 -6.94664596 4.65740976
-0.00032606 0.00015596 -0.00013515
-7.71842319 11.76380691 -0.34533687
0.00024185 0.00003200 -0.00007885
-0.68248569 5.92730012 -0.57110822
0.00021976 -0.00020175 -0.00017453
2.91409855 0.53268764 -1.95354912
-0.00021203 -0.00028296 -0.00024199
-13.84662345 -0.52078450 -10.39644253
0.00022434 -0.00021112 0.00005997
3.19536032 -7.70638472 -15.04873072
-0.00029310 -0.00003247 -0.00010868
-5.86609939 1.38539721 -8.55487862
-0.00034380 -0.00008647 0.00029298
-5.77365342 18.41374739 -17.29543330
0.00018664 0.00032514 0.00009816
-14.99005820 -13.90215251 9.82943500
-0.00024687 -0.00007598 -0.00019386
2.05655773 -9.78317564 -22.81356137
0.00010260 0.00003792 0.00012817
-17.32133447 -6.51947208 12.49012420
-0.00002713 -0.00023568 0.00000783
-3.85542216 4.02191385 -4.08165095
0.00013551 -0.00009443 -0.00030166
5.13766311 -3.94306301 -3.34037423
0.00001483 0.00034987 0.00014091
-5.63828333 -10.41196002 12.55673973
-0.00007941 -0.00013560 -0.00030268
3.62648364 -15.95402741 20.04145001
-0.00004627 -0.00009271 0.00004129
-16.03525403 -2.91018712 7.87135680
0.00000036 0.00045068 -0.00001142
-12.98269165 -3.83070101 20.40330997
0.00027722 -0.00049082 0.00015159
6.44798640 3.18671740 14.21433700
0.00022393 -0.00008068 0.00030139
14.77539378 4.51539351 -3.48631840
0.00011051 -0.00017393 -0.00002483
11.81558114 -8.31202224 12.04683566
0.00037967 0.00079311 -0.00071625
11.38002026 -8.55308301 9.12985078
0.00039013 0.00068632 -0.00065400
-6.46157736 -11.62139822 -6.99855556
-0.00005887 -0.00071167 0.00002268
-6.21240168 -11.48281204 -4.10662588
0.00079376 -0.00037149 0.00120865
-32.42661387 -0.51238389 16.60058299
0.00018270 0.00027241 -0.00111087
-35.11403553 -0.74306118 15.30891782
-0.00023656 0.00049694 -0.00173654
23.22552170 8.27405146 -7.32280045
-0.00089372 0.00057599 0.00115322
21.82920175 10.22818241 -5.77247664
-0.00060496 0.00010225 0.00060341
-2.76104497 19.94319027 -32.17195430
0.00016217 0.00018927 0.00002928
-5.04379552 21.84031212 -31.27451959
-0.00033810 -0.00039712 0.00010917
16.35233196 13.31586177 -14.24364714
-0.00060988 0.00058053 -0.00131589
14.96485051 12.47609997 -16.63283408
-0.00066975 0.00044693 -0.00068013
5.73506926 -16.91402021 5.40351937
-0.00063228 0.00138244 0.00026465
3.66755456 -14.80116293 6.31299879
0.00027240 0.00047121 -0.00003060
12.03918076 -2.06007706 -18.88654579
0.00034056 0.00002840 0.00012434
14.33083846 -2.47407902 -16.81521021
0.00004842 -0.00092854 0.00033504
11.90293482 0.78400830 -39.54459800
-0.00016545 -0.00011908 0.00073671
12.30985317 3.81403940 -40.25961430
-0.00034009 0.00060089 0.00004677
-12.39187385 -2.22270601 -0.50482305
0.00081750 -0.00023375 -0.00019598
-12.93337044 0.63397745 0.46460346
0.00036336 0.00065037 0.00017901
-9.11861460 -28.48500252 13.91363106
-0.00053293 0.00014200 0.00093680
-9.76785715 -30.59214961 15.88001432
0.00026657 -0.00041209 0.00011502
5.53547988 9.10670516 -12.27839066
0.00028339 0.00008601 0.00084555
2.88562646 8.10317326 -12.03652141
-0.00037991 -0.00000092 0.00072309
5.31024882 -3.04860090 -6.51799860
0.00012289 0.00075343 -0.00030169
6.52099901 -1.56452617 -9.04628134
0.00019148 -0.00104131 -0.00026636
-12.27561209 9.77231673 -5.77950282
-0.00035426 0.00079587 -0.00132748
-11.45354180 7.42729272 -7.40319973
0.00015871 0.00020695 0.00000109
-3.19171551 10.33695968 3.56201440
-0.00087377 -0.00113354 -0.00048117
-4.24742391 11.22082095 6.26337643
-0.00003375 0.00087686 -0.00017615
14.19193472 31.62710313 11.80398059
-0.00037385 -0.00039666 -0.00033376
11.26335975 31.70612867 11.41379108
0.00053618 0.00045514 -0.00004441
22.02440814 -1.10712988 18.15652855
0.00022148 -0.00080560 -0.00058379
21.22703546 1.83929493 19.20539189
-0.00011865 0.00001586 -0.00077921
24.04706633 3.29988789 6.33540736
0.00007406 0.00054266 0.00013006
26.81214096 3.80569691 7.63056465
0.00025996 -0.00109009 -0.00046585
-0.27305777 23.01586011 -10.26469372
0.00106406 -0.00031464 0.00046371
1.80573345 21.43819380 -9.50193269
-0.00025190 -0.00009969 0.00097414
3.75487500 -5.06805440 3.57107321
-0.00147055 -0.00031644 0.00051384
4.56843954 -7.02502228 5.54263404
0.00096207 0.00061928 0.00059541
8.28349566 -12.38648708 20.23086573
-0.00023855 0.00087029 -0.00021090
7.43120343 -10.94671478 17.47499322
0.00052621 -0.00134476 0.00020861
-2.80534468 -0.11311424 -13.97938184
0.00077267 0.00017038 0.00006914
-1.15384271 2.18751653 -13.25528789
0.00033315 0.00010010 -0.00051774
-16.72478024 2.31730154 4.88290603
-0.00099413 0.00119485 -0.00056118
-15.01167346 3.68161611 6.79774770
-0.00092640 0.00109180 -0.00079093
7.96229491 22.11774232 2.27555356
-0.00106960 -0.00058725 0.00097189
6.20234371 21.09414114 4.32593633
-0.00045579 -0.00067371 0.00085129
0.28629840 -2.87468327 6.55661280
0.00099477 -0.00009523 0.00016380
0.66864540 -2.75884078 9.38287311
0.00039123 -0.00040907 -0.00136258
2.54745597 -1.59741456 2.32096713
0.00012333 -0.00042058 -0.00086129
-0.16429138 -2.72429627 2.09435159
-0.00008200 -0.00050544 0.00042104
4.81516753 11.49973814 -8.99703267
0.00080596 -0.00037806 0.00017197
5.57551768 14.34129886 -9.04725227
-0.00056539 0.00006400 0.00072957
9.61281292 6.20302382 -5.10258158
0.00037372 -0.00039414 0.00019063
6.58505734 6.26371854 -4.51790245
-0.00026411 0.00097170 0.00046175
-4.70297904 -1.37011088 2.16941905
-0.00095077 0.00032362 0.00002308
-6.25893943 -0.62655536 4.75566445
0.00050681 -0.00088016 -0.00047064
0.22374446 15.85139022 -4.83761517
-0.00034360 0.00042738 0.00023667
2.71653680 14.44090378 -5.32407502
0.00096915 0.00037703 -0.00105484
8.31837293 4.97502704 1.88354128
0.00024514 -0.00040613 -0.00132773
8.73763348 4.79370949 -1.07758333
0.00062548 0.00093569 -0.00124243
-11.96491919 -9.23761427 19.03474848
0.00061403 0.00112600 -0.00020202
-11.78489813 -6.51416769 19.64589353
-0.00075918 -0.00019786 -0.00082335
0.67399595 6.81018876 8.56399376
0.00006773 0.00060582 -0.00067913
-0.29033866 9.12632391 7.06770234
-0.00029964 -0.00013936 0.00017314
-3.91533489 17.91554470 -5.53295165
-0.00021739 0.00082187 0.00030634
-3.88596579 15.14143014 -4.78517924
0.00030885 -0.00001955 0.00016625
-5.37844139 7.18948221 5.56221496
-0.00002737 0.00056229 0.00011491
-5.29644464 4.60346775 3.85909780
0.00020926 -0.00031852 0.00075258
-2.92660308 6.40315936 13.65419072
0.00006907 -0.00002983 0.00057580
-1.37854208 4.50890799 15.49535975
0.00058108 -0.00069695 0.00063765
12.47095867 -13.50852896 4.38956149
-0.00014530 -0.00033652 0.00087860
11.04894326 -10.77091167 5.04392774
-0.00001705 0.00001702 0.00004895
-24.34263854 3.35307127 -21.09082965
-0.00022915 0.00032346 0.00076057
-26.04097881 1.54263137 -19.37390340
0.00018044 -0.00083011 0.00023429
17.67225645 -17.17333666 -13.88432364
-0.00189457 -0.00040794 -0.00010297
19.76973846 -15.07157418 -13.45493881
-0.00098490 0.00005610 0.00014920
0.14005862 -34.47640338 13.30414413
-0.00050154 0.00072335 -0.00082056
0.36284376 -32.76971257 11.05197242
0.00027249 -0.00042584 -0.00095653
-11.36321644 6.34263918 1.37043014
-0.00070912 -0.00107059 -0.00092380
-8.88499251 6.92654550 3.14374759
0.00034615 0.00129918 -0.00046878
-27.25371224 11.45203023 0.02984578
-0.00194754 -0.00034992 -0.00003920
-24.39052691 12.19122905 1.18179638
0.00108242 -0.00012379 0.00043985
4.80964275 -11.92387492 23.68532416
0.00017485 -0.00029835 0.00038341
5.37646325 -14.18791785 25.47262642
0.00032076 -0.00001936 0.00055653
-8.81339412 -4.97211479 0.76309967
0.00038611 0.00008525 0.00011035
-7.19943861 -6.40292433 3.08191766
-0.00015845 0.00015909 -0.00002740
-2.93918277 -4.37881333 -1.46536353
0.00042426 -0.00048649 -0.00033085
-2.44250434 -1.63134490 -1.13221014
-0.00079383 0.00033864 -0.00035783
8.20825766 -6.84683054 4.01076018
-0.00104238 0.00102463 -0.00085193
11.29165048 -6.69363835 3.23829317
-0.00049591 -0.00019598 -0.00046039
-8.53245036 13.32436117 -0.18657621
0.00073249 -0.00011877 0.00051209
-8.57580755 10.39909170 0.49241235
0.00040739 0.00083712 -0.00077767
-0.63073767 7.57121996 0.36225784
-0.00013979 -0.00091146 0.00023712
1.11754358 5.72181754 -1.25933380
-0.00050009 0.00098907 -0.00021749
1.20169668 0.49049253 -3.03382795
-0.00089802 0.00102000 -0.00039310
3.91886829 2.03407221 -2.01131340
0.00058283 -0.00072544 -0.00069655
-14.95298915 1.03238177 -10.54407628
-0.00053235 0.00145565 -0.00108514
-13.79949996 -0.98663843 -12.18332135
0.00058412 0.00009738 -0.00002111
1.55628233 -6.79307722 -15.23413954
-0.00069040 -0.00022564 0.00125462
3.91906586 -7.32909406 -13.38858776
0.00175680 -0.00101739 0.00041456
-5.73609960 2.88866593 -7.48874149
0.00047991 -0.00150172 0.00029506
-4.72929175 1.84439891 -10.00337417
-0.00070787 -0.00000603 -0.00000104
-3.90602235 18.35578285 -17.06371108
-0.00001299 0.00032511 0.00061218
-6.30610881 16.62791879 -17.01460203
0.00000931 -0.00121267 0.00063106
-14.89340213 -14.20899260 8.02251692
-0.00021147 0.00073292 0.00070834
-14.36583857 -12.20651447 10.23802244
0.00020476 -0.00007968 -0.00072020
1.93170895 -8.65243216 -24.20021386
0.00099392 0.00012936 0.00083383
3.20507817 -8.65851377 -21.58995165
0.00002524 -0.00041401 -0.00081278
-15.61007569 -7.07059695 11.94271573
-0.00040138 -0.00045733 0.00042394
-17.69000802 -5.07490231 13.66464132
0.00004761 -0.00049652 0.00037529
-5.79692236 4.09974165 -3.76708628
-0.00088537 0.00048526 0.00071985
-2.99524392 5.23527573 -2.88962953
0.00046332 0.00068375 0.00051868
3.71103198 -5.07117958 -3.63411573
-0.00106319 0.00048941 -0.00029303
4.45628384 -2.57163757 -2.21840908
0.00023143 0.00151163 -0.00023215
-3.95186201 -9.66330839 12.51088722
-0.00019475 -0.00005823 -0.00121420
-6.66873439 -9.07536408 13.34151546
-0.00034081 0.00008305 0.00051249
1.95343381 -15.20450189 19.46575478
-0.00020302 0.00053475 -0.00002199
4.13581129 -15.13826253 21.70061500
0.00072943 0.00029687 -0.00023706
-17.03473487 -4.10147082 8.94689194
-0.00005421 0.00057101 0.00073677
-14.62282348 -3.97378845 7.20144981
0.00059724 0.00017410 0.00036289
-12.45867900 -2.93186270 18.82129372
0.00054623 -0.00050904 0.00013276
-14.83863875 -3.85001478 20.40567643
0.00081602 -0.00010464 -0.00045696
7.15899731 3.80501828 15.86013505
-0.00099267 -0.00031020 0.00007586
5.75871956 4.71127597 13.54073505
-0.00124675 0.00072259 0.00035337
13.76398460 6.06744772 -3.61369873
-0.00068883 -0.00003131 0.00110972
13.74913613 2.97332894 -3.74957566
0.00001845 0.00003772 -0.00067012