First atomset in PBE400 file s0005/md002.r
11.36760590 -9.12998129 -11.23581154
-0.00017429 -0.00011380 0.00044375
10.04448163 -4.96760649 1.31439373
0.00054525 -0.00005223 0.00013217
10.92139812 -2.51516588 -2.77062584
-0.00012595 -0.00045414 -0.00010311
-0.08484979 3.41983494 -9.05970322
0.00016039 -0.00047312 -0.00013385
-0.18882043 -1.80508757 -0.56487315
0.00058824 -0.00053321 -0.00029384
8.69203321 11.27748844 8.17717235
0.00006451 -0.00000484 -0.00012516
-0.52895674 -5.57759473 -7.53881127
0.00008976 -0.00024486 0.00005448
-11.35028160 -7.34971665 6.09648925
-0.00001862 -0.00019182 0.00023862
3.94419605 -9.06035336 -12.13011438
-0.00033761 0.00014790 0.00017952
-7.43582026 -6.56816779 0.57817008
0.00036832 -0.00002782 0.00024725
-4.00812574 4.22263108 -1.16142747
-0.00010861 -0.00015552 0.00027195
7.90319807 -7.70408459 -3.75588362
-0.00010926 0.00040242 -0.00048357
-11.02081007 8.90705747 4.91594421
-0.00005617 -0.00038015 -0.00044078
1.24824581 -1.30824641 6.10947698
-0.00035776 -0.00001388 -0.00047313
-13.64839887 5.02711493 -4.26222987
-0.00047028 0.00068766 0.00038736
-3.84470565 -8.21799479 -3.70385939
0.00033611 0.00042936 0.00012497
4.88827942 8.65744042 9.06079100
0.00004958 0.00000390 -0.00009328
7.72349806 0.85710223 -1.41265556
-0.00012087 0.00031581 -0.00008649
0.48936873 6.02246207 7.22475359
0.00002365 0.00012611 -0.00048454
-7.82572405 -13.55625219 9.86575011
-0.00006176 -0.00040485 0.00008658
-1.66206744 -14.87908081 -3.35295751
-0.00094032 -0.00015623 -0.00015905
5.62491366 -4.60344609 4.33928241
0.00017589 -0.00000810 -0.00017969
-4.97801392 -1.39042859 2.35649239
-0.00027456 -0.00009754 -0.00021533
10.54573624 4.56359312 9.02097369
0.00006063 0.00043259 0.00019938
5.51916765 8.48648629 -3.62701556
0.00048984 -0.00057745 0.00033347
2.52511557 -1.42490701 -11.26608091
0.00034501 -0.00027082 0.00026974
7.38339758 1.45657066 3.97502929
0.00006945 0.00018912 0.00021224
4.65277780 3.52697950 8.75563815
0.00008550 0.00001321 -0.00020307
-9.98857680 13.52462275 -5.06673342
0.00027090 0.00001590 0.00029654
-4.33279764 -4.58404362 9.76082180
0.00013053 -0.00018117 -0.00049964
9.61490835 9.01340228 13.78005139
-0.00037801 -0.00043139 0.00021030
-8.29029288 0.41222931 -9.70104005
0.00020581 -0.00006721 -0.00009137
5.99627031 -4.11404627 9.58114660
0.00058065 0.00029238 -0.00029487
-8.09929328 -4.92968429 -5.78726818
0.00016066 0.00011246 -0.00004856
-8.85539355 2.13295752 -2.58441671
0.00034789 -0.00012765 0.00018794
-0.47439599 10.12903017 3.00301591
0.00026703 0.00079358 -0.00015373
-2.14450169 8.42292124 10.94334668
0.00081284 -0.00012438 0.00012667
-3.93973817 -0.29867813 -5.61564897
-0.00021274 0.00053190 -0.00011151
-7.74282349 8.07210335 -2.56034900
-0.00017149 0.00017461 0.00009681
9.37563921 5.81769627 0.53321011
-0.00013303 0.00018018 -0.00033174
4.24405613 6.24689153 -9.93235478
0.00004264 0.00019039 0.00020391
1.82720724 3.09888874 -4.46746936
0.00014977 0.00017682 0.00058936
-10.74022086 11.99919805 0.04005921
-0.00042489 -0.00028280 0.00021235
-10.61807358 5.22320858 14.44764343
-0.00033425 0.00022951 0.00030227
1.27722899 -7.45702124 -1.69762956
0.00053251 -0.00015419 0.00027635
-5.77260088 -9.03260300 -9.84155990
0.00003278 -0.00002139 0.00052655
9.94629032 -0.90683596 -11.01304563
-0.00028935 0.00003271 -0.00022109
-1.20028033 1.68416822 9.37077445
-0.00001918 0.00025321 0.00032807
1.57861530 10.32964237 -6.86028551
-0.00004485 0.00015022 0.00004196
-5.89926301 -12.57492631 4.47597001
0.00017140 -0.00023246 0.00006014
-3.64584911 5.56452690 3.17217079
0.00000793 -0.00019800 0.00014424
-4.98891604 4.12833042 11.73384552
-0.00088001 0.00007967 0.00017800
7.44928417 11.61764805 0.01778021
0.00070973 0.00034692 -0.00075324
3.39836128 -2.78431910 -4.41493986
-0.00010283 0.00016574 -0.00015925
3.14937581 13.75890512 3.47350384
-0.00026895 0.00006557 -0.00054880
3.93475255 6.18977882 2.05532244
0.00002793 -0.00040319 0.00028141
-6.88182456 2.67839126 5.86335963
-0.00039810 -0.00032803 0.00003679
-11.26679218 0.76508772 2.01041337
0.00035105 -0.00022136 0.00004700
12.71181939 -0.61642701 7.04493476
-0.00055366 -0.00031466 -0.00015293
6.48474020 1.96193817 -7.67698456
0.00041436 -0.00006744 -0.00026311
13.27726333 -4.34810393 10.47377353
0.00020351 0.00004248 0.00007056
-2.46557242 -10.51108930 9.06549669
0.00012942 0.00026800 -0.00026464
-0.28648776 -5.75657042 5.37365609
-0.00005350 0.00012900 0.00038372
3.52110229 -8.31298895 -6.20803705
0.00019494 0.00055169 -0.00016942
12.72324561 -9.88294860 -10.29238573
0.00013083 -0.00105065 -0.00134625
11.49366329 -7.29890046 -10.78566543
-0.00144224 0.00011411 -0.00100154
10.52477943 -6.76108063 1.60281889
0.00025385 0.00051856 -0.00071011
8.41492328 -4.83779238 2.25867920
0.00082057 -0.00109363 -0.00087456
9.64610242 -1.12822409 -2.42802053
-0.00042299 -0.00084070 0.00000756
10.44067713 -3.67583366 -1.38830051
-0.00067935 0.00004201 0.00020072
-1.73767068 3.16518589 -9.89027562
0.00008392 -0.00118374 0.00052839
-0.08122699 3.17576808 -7.15340369
0.00107154 -0.00014044 -0.00017334
0.98784295 -3.03562635 0.10720534
0.00089713 -0.00011656 -0.00084927
-1.22654497 -1.09146454 0.78034674
0.00059423 -0.00035126 -0.00034668
10.14400427 10.81571412 9.20949582
-0.00093023 -0.00117797 0.00132066
7.87981924 12.78407040 8.93811029
-0.00030121 0.00037619 -0.00171318
-0.24306454 -5.38417849 -9.33955616
0.00040889 0.00048967 0.00015381
-2.34553141 -5.76867186 -7.32652034
0.00005016 0.00025611 0.00027305
-12.00842256 -8.86451727 6.95858436
0.00002284 -0.00029077 0.00050392
-9.66444855 -8.00108019 5.68682552
-0.00017025 -0.00002908 -0.00106190
4.83908435 -7.52191704 -12.47078897
0.00042741 -0.00010714 -0.00036408
5.09406069 -10.25802241 -11.31249622
0.00081954 0.00061578 -0.00083354
-8.88912362 -7.37671357 -0.23593122
0.00033993 -0.00051504 0.00055949
-7.88405859 -4.81395216 1.01087441
-0.00074556 0.00015051 -0.00077053
-5.82124512 4.62333090 -1.23310046
0.00046619 0.00077881 -0.00001289
-3.87424241 2.92705531 -2.42072514
-0.00056163 -0.00080431 0.00151079
9.00532778 -6.20012383 -3.96964517
0.00126078 -0.00104451 0.00056832
6.32177112 -7.11492915 -4.69240445
-0.00082932 -0.00062954 -0.00036004
-9.58802864 9.27148462 6.07217797
-0.00097787 -0.00122734 0.00072825
-10.40115717 7.90441744 3.48307689
0.00053097 0.00082291 -0.00108399
0.11689648 -2.72301588 6.20677652
-0.00029154 0.00031501 -0.00154877
0.29492457 -0.05185720 7.16594002
0.00019837 -0.00039872 0.00071689
-12.64669803 3.63020954 -3.61027352
0.00003537 0.00064536 -0.00057191
-12.77364472 6.42327996 -3.46954893
-0.00064158 0.00108940 0.00051946
-5.10806069 -9.05933332 -2.64967869
0.00034873 -0.00018495 -0.00041805
-2.51181391 -9.48954109 -3.81137049
0.00103734 0.00111409 -0.00000374
5.54531845 8.15685223 10.65366940
0.00038749 -0.00023192 0.00052351
6.56360013 9.50975520 8.64440493
0.00007017 0.00046121 0.00086753
8.72220025 2.33193361 -0.86642834
0.00093677 -0.00026325 0.00000864
7.62956429 0.28296840 0.36583350
-0.00104456 -0.00009504 -0.00050462
1.72746798 4.65571921 6.72733721
-0.00125528 -0.00005969 -0.00070122
0.69598341 7.57908313 6.29846209
-0.00073251 0.00040249 -0.00010209
-6.15148538 -12.77861775 9.47100391
-0.00052219 0.00013719 0.00095919
-8.37139347 -12.23200712 11.04656784
-0.00155877 -0.00069141 0.00004197
-1.11397244 -15.58451342 -1.75042469
-0.00048473 0.00068705 0.00012788
-3.42065007 -14.38675314 -3.18797391
-0.00132880 -0.00072380 -0.00087214
4.13932021 -3.50860602 4.64529296
0.00104253 0.00076277 -0.00057914
4.56755754 -6.10349251 4.09474373
-0.00011966 0.00037626 0.00089166
-4.50508311 -1.12544424 4.11227028
-0.00050326 -0.00060948 -0.00007908
-3.83288227 -2.51085486 1.42864002
-0.00001426 0.00027309 -0.00022147
11.77141368 5.43627179 7.89273977
0.00044567 -0.00031741 0.00031352
10.42689698 5.58761456 10.54105483
-0.00090852 -0.00045100 0.00051077
6.77653630 7.11493376 -3.34619552
0.00106081 -0.00020441 0.00044313
6.35879234 8.90673844 -5.28383355
0.00035029 -0.00075942 -0.00014903
2.41259686 -1.25484947 -9.40935263
-0.00157958 0.00092505 0.00007361
1.38583595 -0.24065117 -12.21142366
0.00069782 -0.00103590 -0.00104460
5.62728679 0.91417280 3.85068210
0.00018699 -0.00024636 0.00069211
8.32873678 0.14908568 4.84874258
0.00031632 0.00039040 0.00047399
5.58260423 2.85487912 10.17355699
-0.00017590 -0.00060507 -0.00055079
5.36472629 5.23071267 8.37751348
-0.00129797 0.00029418 -0.00089889
-11.56072054 14.51950682 -5.17525700
0.00058142 0.00036411 0.00173857
-9.66669756 13.18124528 -6.82895972
0.00009605 0.00095591 -0.00004902
-4.09292716 -4.60673243 11.61232756
-0.00057739 0.00077003 -0.00039552
-6.13498553 -5.11790027 9.81468505
0.00003455 0.00047416 0.00050951
11.32497458 9.08122511 14.40652767
-0.00032295 -0.00034697 0.00015659
9.15198222 7.30607994 14.32652749
-0.00051164 -0.00047284 -0.00049454
-8.25609821 0.47371061 -7.84861344
-0.00084207 0.00006859 -0.00006174
-9.72584351 -0.69263957 -10.19620507
0.00030762 -0.00031733 0.00075524
6.26637898 -3.75071096 7.79205766
0.00056756 0.00120705 0.00011801
4.36129620 -3.34005990 10.01039507
0.00034383 -0.00098820 0.00015770
-6.78885185 -4.38986020 -4.59666749
0.00002759 -0.00040193 0.00036418
-9.60408585 -3.94270422 -5.41010604
0.00021349 -0.00021854 0.00036495
-9.42579489 1.94587285 -0.81340638
-0.00079769 0.00088389 0.00077542
-9.12881553 0.28523912 -2.68709908
-0.00138102 0.00008834 0.00048537
0.71455657 11.33560875 3.83470208
-0.00043844 0.00117743 0.00032539
-1.46536657 9.08202841 4.15706260
-0.00043518 0.00137885 0.00008448
-1.95076958 9.43945172 9.37124933
0.00196758 -0.00064332 -0.00024945
-0.74175685 7.21521094 10.61260871
0.00037349 0.00017286 -0.00105065
-3.43171392 -0.19744175 -7.39786213
0.00090878 0.00052354 0.00013408
-2.69553707 -1.53818679 -5.02943692
-0.00003292 0.00088254 0.00033389
-9.19334800 8.74810552 -1.54652226
0.00091538 -0.00027687 0.00195704
-7.27110560 9.37513343 -3.75751008
-0.00041394 -0.00022348 -0.00061894
7.85573912 5.87307398 1.61376602
0.00024937 -0.00048115 -0.00007242
9.62122644 7.64228073 0.46632038
0.00077274 -0.00004691 -0.00092086
3.88196376 7.59733815 -8.70647847
-0.00024360 -0.00009670 0.00075185
2.67667279 5.27086760 -10.30721084
0.00017076 0.00038345 -0.00134484
3.55142812 3.07985730 -5.22865557
0.00018161 0.00031062 -0.00126624
2.03920077 1.94514031 -3.02777499
-0.00071329 0.00063262 0.00152061
-12.10899458 11.79824322 -1.22011850
-0.00083676 0.00218444 -0.00019612
-11.53421650 12.02440326 1.69325256
-0.00111656 -0.00008193 0.00020996
-10.41287084 4.72292174 12.67077637
-0.00109485 0.00045300 0.00016676
-9.89340281 3.67030443 15.14682601
0.00084333 0.00036981 -0.00055711
1.12171465 -5.82016178 -2.51557556
-0.00027036 0.00002774 0.00069576
2.62943203 -8.38897808 -2.64556569
-0.00120303 -0.00105961 -0.00163230
-5.70807967 -7.66030314 -8.59897267
-0.00095142 -0.00035839 0.00149528
-5.32683944 -10.55570336 -8.89573401
0.00004920 -0.00025191 -0.00006643
8.32724786 -1.39887471 -11.76983822
-0.00051758 -0.00051372 0.00086884
9.88580339 0.66631690 -10.03532404
-0.00038513 -0.00026289 -0.00072255
-1.03237406 3.47152157 9.79552627
0.00011508 0.00027454 0.00067862
-3.01977452 1.41410032 9.29017852
0.00006768 0.00013664 0.00043332
0.81856857 10.45760449 -8.56382285
-0.00071829 0.00005410 0.00093212
0.28809674 9.92045628 -5.57687399
-0.00133328 0.00038299 -0.00036257
-4.85795947 -14.11644262 4.29567579
0.00041217 0.00022490 -0.00200453
-5.94120720 -12.07285207 2.70364513
-0.00094620 -0.00016146 -0.00003137
-2.96429719 4.95653784 1.51783607
-0.00103355 0.00021994 -0.00008988
-2.27543664 5.42482717 4.42607695
0.00090690 -0.00099787 -0.00110653
-6.06082504 2.71387674 12.39821221
0.00126277 -0.00063499 0.00178357
-5.82739912 5.63495024 12.43417963
-0.00133037 -0.00076402 0.00108841
6.74832018 10.76140109 -1.51014689
-0.00095381 -0.00011360 -0.00016038
6.80407557 13.32400219 -0.57594031
0.00150984 0.00081060 0.00047043
5.00776146 -1.84657222 -4.39128286
0.00028716 -0.00036931 -0.00122211
2.56598081 -1.90573512 -5.79172155
-0.00109209 0.00114360 0.00065620
4.39522819 12.82324625 2.39283270
0.00035152 -0.00036615 0.00011268
1.86025509 13.88829863 2.10283705
-0.00040043 -0.00151744 -0.00029239
3.55762574 5.97751127 0.21119458
0.00081453 0.00077300 -0.00023744
3.76576325 7.98586069 2.58450370
-0.00025685 -0.00011106 0.00020424
-5.57927524 3.60067659 5.04242954
-0.00077283 -0.00072625 -0.00100648
-8.29003554 1.93091951 5.05130693
-0.00139135 0.00049864 -0.00080940
-11.26773235 -1.00550748 1.50799868
-0.00027630 0.00018555 -0.00082015
-10.82750699 0.49504212 3.79537437
0.00164399 -0.00076862 -0.00023456
12.82092909 -0.03268964 8.81437777
0.00063837 -0.00081281 -0.00035728
13.91839759 -2.02441732 7.09325330
-0.00089507 -0.00024484 -0.00043994
5.24527101 2.88567184 -8.68039298
0.00008000 0.00036650 0.00056806
7.23678331 3.43060434 -6.82860749
-0.00065955 -0.00027298 0.00088114
11.43622036 -4.12120849 10.53801530
0.00012212 0.00000421 0.00005118
13.40797923 -5.44408043 8.98222308
0.00072749 -0.00058679 0.00032156
-3.36154086 -9.30132931 10.20568787
-0.00099079 -0.00048414 -0.00011818
-0.67288028 -10.04268185 8.92301281
-0.00034825 0.00006289 -0.00082468
-1.28462574 -7.26470492 5.04142162
-0.00024322 0.00011183 0.00075040
0.36742101 -6.22019659 7.04176483
-0.00021870 0.00076485 0.00053313
2.48530200 -9.85333976 -6.44795712
-0.00012564 0.00002092 0.00059050
2.45955966 -6.81967096 -6.12660699
-0.00035015 0.00036185 0.00008461