First atomset in PBE400 file s0011/md088.r
-2.38061385 3.74812184 -25.47029698
-0.00001612 0.00022474 0.00041095
1.24346809 12.43879193 20.81146918
0.00010770 0.00008347 0.00046554
-34.25561946 7.41559971 5.82015963
0.00009716 0.00015148 0.00016850
2.62024865 -2.91551598 -0.91240180
-0.00006573 0.00022108 0.00019828
6.55919083 5.50416643 -2.57253454
0.00004338 -0.00041144 -0.00016996
-9.95758987 2.77908068 3.26376251
-0.00000642 -0.00021658 -0.00012725
-2.43091907 -6.90150094 -17.96148057
-0.00002954 0.00000674 -0.00042844
-12.81505367 -1.91892285 -6.10270469
-0.00028557 0.00027300 0.00017714
22.51566050 -6.32053605 1.03455618
-0.00019890 0.00026262 0.00010845
9.25591480 -11.00991508 15.15095712
-0.00024336 0.00023290 -0.00009686
6.83083130 7.89903888 3.95931245
0.00049683 -0.00023209 0.00038842
-3.73297037 -8.79047823 16.57782972
0.00054511 -0.00026319 -0.00000377
-26.28056275 -12.49190906 -15.48548932
0.00038884 -0.00003474 0.00025103
-7.25439431 19.02286107 4.64986737
0.00007942 -0.00028157 0.00009388
0.57570066 8.50669348 0.33851134
0.00015166 -0.00008408 0.00015669
-1.08166107 -1.85665017 -11.07132864
-0.00031123 0.00025520 -0.00019906
8.08882790 16.91578218 -10.79319639
0.00013483 0.00014591 0.00023335
-0.48278135 2.01964854 -5.99442472
-0.00004094 0.00003430 0.00028901
7.17206078 -0.35002206 8.26328342
-0.00020505 -0.00000032 0.00006503
-12.99887498 -13.12101498 -0.15903324
-0.00039767 -0.00021953 -0.00010078
9.26134721 14.69340294 -43.44662510
0.00040897 0.00022612 0.00010147
11.96465456 -5.79261609 -16.25660087
0.00018130 -0.00016717 -0.00004391
-2.17807308 27.83895226 -12.00293711
-0.00010669 -0.00009598 -0.00007900
-10.92670300 -3.75273783 -10.19843962
-0.00011377 0.00032601 -0.00038781
14.44091895 -10.36899318 8.93007941
0.00007188 -0.00003238 -0.00009368
-18.99623168 -5.30274061 -7.26350563
-0.00019227 0.00003216 -0.00018279
-0.09989070 -11.39439233 3.57279201
0.00007989 0.00002945 -0.00011454
2.36597706 -21.52478027 -14.59414607
0.00009252 -0.00019112 -0.00000916
-10.10788681 3.31997948 -5.05729270
0.00001229 -0.00022081 0.00008207
-11.50604797 1.44391669 -13.58020984
-0.00040246 0.00075422 0.00026451
11.38774284 5.60018966 -1.40981847
-0.00028451 -0.00024541 -0.00013615
-6.28250860 6.35672568 -22.39523082
-0.00016312 0.00014321 0.00010637
0.09308515 1.86064560 1.93656296
0.00019181 -0.00023977 -0.00002604
7.96553017 2.91993266 16.02991905
0.00024295 0.00016114 -0.00020256
-8.21205387 -14.22834102 12.37806032
-0.00019284 0.00011496 0.00046345
3.63597965 -0.65603958 -5.87855892
0.00011618 -0.00018833 -0.00037000
23.73837228 6.16472526 6.87639310
0.00021920 0.00025340 -0.00009949
4.64130430 12.48212122 6.38268273
-0.00008856 0.00007151 -0.00004416
4.53376220 4.12684467 1.98780586
0.00004992 0.00023674 -0.00019004
4.09248231 5.90614242 -10.10235082
-0.00020715 0.00018337 -0.00013449
-9.18564630 -2.56248218 -0.54092543
0.00020524 0.00010498 -0.00004635
1.13592011 -4.84266324 -15.31099480
-0.00003695 0.00004344 -0.00000294
-6.98375229 11.12845769 22.68269088
0.00027720 0.00006197 0.00004982
17.38624407 0.82749263 -3.43027734
-0.00002743 0.00013920 -0.00032600
4.51221619 -13.87158131 17.48622346
-0.00016957 -0.00031464 -0.00005374
-18.99915744 10.53755493 11.29155580
-0.00020330 -0.00006712 -0.00025315
18.96195467 -16.87887926 29.43947388
-0.00023259 0.00029953 -0.00015190
29.52697500 -5.51647157 -15.48673926
-0.00077446 -0.00023456 0.00001190
-5.44811856 -22.65732972 -8.82581308
0.00037753 -0.00020254 0.00000169
-15.17470988 20.75056291 0.15108336
-0.00022247 0.00031782 0.00004214
-6.76026477 19.18565729 15.51081852
0.00039265 -0.00021478 0.00032244
14.25311637 -11.15269969 3.75115620
0.00037562 0.00057660 -0.00020658
-29.81746631 3.07477088 8.79002254
-0.00009355 -0.00022939 0.00015360
-4.15116312 -8.14686881 -2.17639748
0.00024377 0.00038272 -0.00008306
9.33864262 7.61314364 34.74685812
0.00005435 0.00000304 -0.00004074
-14.59938620 -21.94512542 27.07936408
-0.00012789 0.00011534 -0.00039249
-0.37319667 8.73190534 12.24622786
-0.00017713 -0.00017875 0.00024111
-9.25572888 3.59740701 -9.81732277
0.00024398 0.00003090 0.00004076
-9.20878279 17.37014067 -4.05292964
0.00008243 -0.00010845 -0.00007094
-5.46165160 0.23732473 4.51958960
0.00014403 -0.00036901 -0.00015647
10.43678699 -9.57429345 20.21603346
0.00003088 -0.00007929 -0.00006503
5.93309220 -7.54193097 -2.50498132
-0.00018570 -0.00002932 0.00029281
0.46249499 -8.15807296 -9.72807202
-0.00030292 0.00003185 0.00019671
18.20774799 -13.65551262 -6.77506150
-0.00035342 -0.00031488 -0.00051942
-2.92226282 5.46746868 -24.99989612
-0.00094596 0.00043184 -0.00001825
-1.45452800 3.15380297 -23.88862304
-0.00049399 0.00033785 0.00044491
2.30787669 13.77261528 21.39970194
0.00073688 -0.00053441 -0.00055732
2.23380792 11.76195567 19.37467208
-0.00018626 0.00034150 -0.00051650
-33.45647744 5.80039282 5.36507252
0.00022470 0.00083758 -0.00113462
-33.33012188 8.78190963 5.05678491
-0.00010068 -0.00147974 -0.00009738
4.21728317 -2.60226611 0.02867660
0.00018120 -0.00010485 0.00020618
3.00169007 -1.97389603 -2.57145868
0.00042202 -0.00078326 0.00113972
6.26890672 7.28444881 -3.19255566
-0.00111096 -0.00032144 0.00022521
8.26546020 5.85963172 -1.70499900
-0.00019524 0.00086931 0.00054819
-11.62480591 1.99465968 3.08703991
0.00004521 -0.00051728 -0.00043829
-8.70429719 1.55395332 3.42359501
0.00085993 0.00008135 -0.00029310
-4.08117759 -6.29350735 -17.45184161
0.00085635 0.00071158 0.00054551
-2.42575710 -6.26297162 -19.67870474
0.00047817 -0.00075494 -0.00089389
-11.39298787 -2.54085300 -4.92652424
-0.00002246 0.00039863 0.00002720
-13.01821606 -0.05013124 -6.13305220
0.00018683 -0.00046141 -0.00018944
21.23446168 -6.88367344 -0.24300930
0.00062683 -0.00002148 -0.00060143
23.84424563 -5.18979466 0.12523254
0.00111434 -0.00054085 0.00093826
8.74575267 -9.62650290 14.05163824
0.00015637 0.00001984 -0.00025895
9.82059350 -12.29805304 13.92710662
-0.00004859 -0.00093640 -0.00047448
8.32652700 7.71569894 4.89174677
-0.00035644 0.00067688 0.00079085
6.30732908 9.58947692 4.40462817
-0.00055136 -0.00032116 -0.00064631
-2.21540572 -8.56760142 15.44392212
0.00119966 -0.00058311 0.00008240
-3.88219308 -10.58254660 16.93306998
-0.00048602 -0.00025520 -0.00037364
-27.29723922 -11.26298982 -16.41558773
0.00002495 0.00038512 -0.00110661
-24.79525902 -12.55545434 -16.63111774
-0.00053712 0.00063103 -0.00132363
-8.93803033 18.71765695 5.38320825
0.00018262 0.00041277 -0.00065333
-6.96565532 20.74957869 4.55560513
-0.00055528 -0.00011059 0.00022539
2.25680530 7.79640347 0.32628858
-0.00008964 0.00021284 -0.00007990
0.50171364 9.89309196 -1.02104706
-0.00079572 -0.00049050 -0.00098426
-2.51335626 -0.97302797 -10.31492762
-0.00075519 -0.00049324 -0.00094721
0.00711814 -2.46181366 -9.73017837
-0.00034824 -0.00013151 -0.00024969
9.66766331 17.79737283 -10.29967372
-0.00085908 0.00053584 -0.00003972
6.78760334 17.39235355 -9.50859330
0.00094337 0.00056697 -0.00125139
-1.11202026 3.27044190 -4.45214754
-0.00055704 -0.00018006 -0.00054565
-1.11852703 2.37068933 -7.68892432
0.00003939 0.00036519 0.00061819
8.86986230 0.07953696 8.96596906
0.00008565 -0.00049900 -0.00006600
6.72806640 -2.12819204 8.49915565
-0.00118600 -0.00034322 -0.00012435
-11.55858586 -12.85648887 0.99269705
-0.00024793 -0.00042257 -0.00010381
-12.82671538 -14.79470934 -0.97939987
0.00023485 -0.00021409 -0.00077856
7.97011983 13.62757100 -42.51456980
-0.00039263 -0.00059984 -0.00060142
8.07451759 15.47661246 -44.59957333
0.00031445 -0.00057045 0.00053156
11.13488218 -6.71479644 -17.68610201
-0.00084236 -0.00041109 0.00052342
10.52026585 -5.08030353 -15.30047486
0.00055239 0.00042577 0.00103845
-0.73412241 26.54813482 -11.87428080
-0.00026996 -0.00017627 -0.00023903
-1.41288135 29.38249281 -11.70068340
0.00037126 -0.00005447 -0.00005530
-11.15642679 -2.57449314 -11.63880439
0.00000658 0.00062146 0.00059482
-11.52147800 -2.69362501 -8.63019886
-0.00023765 0.00042134 0.00016640
14.49156826 -10.29180073 7.02517049
-0.00012420 -0.00051523 -0.00003320
14.07675933 -8.63544798 9.24511623
0.00021332 -0.00054534 0.00000229
-18.29248131 -5.79004647 -5.53096914
-0.00042119 0.00049915 0.00038440
-19.62289928 -3.48699269 -7.06626514
0.00022502 -0.00194711 -0.00015422
0.19723491 -12.82594804 2.17678561
-0.00050412 -0.00095128 -0.00008420
-0.71250755 -9.77536813 2.80648878
0.00048959 -0.00127553 -0.00054118
1.57361329 -22.79962567 -15.53955264
0.00007974 0.00060488 0.00008966
4.33596254 -21.99244917 -14.81222847
-0.00044063 -0.00114316 0.00139838
-8.59127076 2.42053111 -4.40688802
-0.00017182 -0.00059011 -0.00033099
-10.19813441 3.27316206 -7.02750393
0.00009425 -0.00019036 0.00016247
-9.86540054 1.19791844 -14.29592417
-0.00058808 -0.00062706 0.00028085
-11.09566931 2.63048269 -12.16384832
-0.00006774 -0.00026545 0.00070855
12.02199903 4.89070760 0.14009481
0.00079143 -0.00165918 0.00028716
12.23088841 4.52939391 -2.97088875
-0.00001340 -0.00020162 0.00082425
-7.97001726 5.47882132 -22.69321178
-0.00141157 0.00120539 0.00017451
-6.05027658 6.13179609 -20.56067946
-0.00081685 0.00013632 0.00113085
0.47736955 0.05611550 1.50719210
0.00081346 -0.00031094 -0.00021425
1.74339295 2.62024412 2.10593459
0.00010133 -0.00031587 0.00041507
8.10662901 4.21990144 14.69099796
0.00022824 0.00003703 -0.00046456
7.76652038 3.81763179 17.64347050
-0.00002869 0.00033730 -0.00050142
-6.99827683 -15.13083134 11.61179589
0.00079449 0.00055944 0.00012361
-8.50231154 -12.77072915 11.40263292
0.00039480 -0.00026078 0.00055669
5.00753390 0.46241801 -6.56229467
0.00029949 -0.00017081 0.00059396
2.01716896 0.38673489 -6.17620599
0.00121884 -0.00103884 -0.00068730
24.30098727 5.89440737 5.12905980
0.00064821 -0.00051697 0.00018108
24.21232024 4.86673797 7.94197110
-0.00068559 0.00003033 -0.00077881
2.86626952 12.01479438 5.70898931
0.00007877 -0.00055072 -0.00097037
4.42764486 14.37746135 6.15988742
0.00024551 -0.00006042 -0.00003048
5.07535108 5.47219100 3.09891804
-0.00000958 -0.00032474 0.00066346
5.10287233 4.43152184 0.19219631
0.00002333 0.00033259 0.00041563
3.93509164 4.68495194 -8.69893134
0.00034083 0.00041932 -0.00044818
2.64879381 6.94171014 -10.31699560
0.00005210 -0.00034852 -0.00022331
-9.11183375 -4.28840721 -1.31752444
0.00082227 -0.00136126 -0.00118828
-9.33767687 -2.88264228 1.32706112
0.00008466 0.00031816 -0.00030875
0.15845749 -4.30610699 -13.82334711
0.00003204 -0.00010424 0.00063269
-0.20852228 -5.43941631 -16.47242583
0.00013576 0.00031625 -0.00058134
-6.80018319 9.28747562 22.86336606
-0.00072788 0.00057388 -0.00015886
-5.62397076 12.11316377 21.87979726
0.00029175 0.00079960 -0.00012120
18.98450966 1.53300314 -2.68937056
0.00113211 -0.00101493 0.00003799
16.65222211 -0.61694135 -2.49964893
-0.00065601 0.00020505 0.00019092
4.13319656 -15.14068061 16.15689451
-0.00035897 0.00038798 -0.00060988
5.30910510 -12.58141944 16.44136312
0.00101878 -0.00006404 -0.00042569
-17.49496671 9.46877624 11.35773886
-0.00083228 0.00067302 0.00004655
-18.47250827 11.51818415 9.86364028
-0.00021176 0.00139567 0.00123138
20.78467202 -17.40794404 29.51861284
0.00120884 0.00034156 -0.00032255
19.12286020 -15.35017164 30.48205609
0.00100973 0.00060838 0.00058863
27.69688859 -4.82310491 -15.26246018
0.00094703 -0.00049180 0.00019902
30.02094116 -6.23778529 -13.98344900
0.00001040 0.00123789 0.00068147
-5.19061166 -22.52171689 -6.97209271
-0.00062857 -0.00015788 -0.00070567
-6.30217960 -24.35366411 -8.89172992
0.00018962 0.00015100 0.00019286
-14.21748198 21.49783927 -1.37355371
0.00041378 0.00049608 -0.00026843
-15.04606936 22.20951573 1.38245623
-0.00009428 -0.00056262 0.00033256
-8.24058929 18.87732770 14.37834588
-0.00038337 0.00005715 0.00044014
-5.49478189 17.79675323 15.20978584
-0.00089200 0.00013599 0.00037193
15.48746020 -11.38566175 2.31134936
-0.00156660 0.00020118 -0.00128734
13.06904770 -9.92099545 3.22618415
-0.00032360 -0.00057731 0.00041220
-29.64712451 4.57755295 7.59699477
0.00044936 0.00106997 0.00093474
-28.26433974 3.33543512 10.02871715
-0.00119302 0.00031944 -0.00018816
-3.66876503 -8.02726575 -4.09034483
0.00055187 0.00026779 0.00161954
-5.83682703 -7.36359325 -2.30154267
-0.00032679 -0.00017872 0.00083048
10.47036562 7.46098804 33.30535432
0.00018615 0.00006562 -0.00017115
8.25217207 6.16093206 34.47160187
0.00036568 0.00015166 0.00109398
-15.22153023 -22.74745805 28.67721542
0.00049950 -0.00065367 0.00059743
-15.97794892 -20.89737887 26.38195714
0.00001063 -0.00003253 0.00028324
0.97390244 9.66469811 11.32329083
-0.00065758 0.00034467 0.00028151
-1.39666601 9.97635508 13.13452884
-0.00065437 -0.00085980 0.00025388
-8.49145500 4.87266403 -10.69638557
-0.00031787 0.00019992 0.00036978
-7.62622969 2.62915751 -9.62689920
-0.00035309 -0.00040300 -0.00024214
-10.00414289 15.66134498 -3.96647020
0.00008200 0.00019648 0.00086577
-8.04333098 17.35742893 -5.56513079
-0.00097539 -0.00042991 0.00007906
-3.73500498 0.55862678 3.93990208
-0.00042198 0.00012945 -0.00034070
-5.32751868 0.84119984 6.38947389
-0.00007255 0.00082296 0.00029212
9.91805057 -10.30838769 18.51512148
0.00119900 0.00091121 0.00015007
10.34987980 -10.89276044 21.51209878
0.00098498 -0.00029540 -0.00031860
6.13380451 -5.92595485 -1.58688671
0.00022863 0.00029267 0.00059269
7.58006453 -8.40869832 -3.04679707
0.00166786 0.00040021 0.00088895
1.82647331 -8.68007939 -11.00656669
0.00112132 -0.00056165 -0.00053188
1.54028061 -7.15351499 -8.56968540
-0.00021684 -0.00056414 -0.00096221
16.91996894 -13.92825913 -8.10738952
-0.00040130 -0.00043490 0.00048010
17.40639058 -13.94266568 -5.11700134
0.00064125 -0.00009853 -0.00033232