First atomset in PBE400 file s0009/md114.r
10.79638469 22.53103177 26.22312743
0.00010323 0.00014828 -0.00000814
-2.08044258 -8.45652990 -30.82025060
0.00032647 0.00022854 0.00004482
-10.51169196 -8.69125445 9.74935621
-0.00012630 0.00034442 -0.00017334
-10.80972032 -0.18566476 -2.32044398
-0.00001589 -0.00003950 0.00036988
-7.86632017 -11.79340064 5.93403233
-0.00012975 -0.00017788 -0.00030725
16.53973414 -0.09401047 -20.59838293
-0.00001133 -0.00029688 -0.00019484
-17.51145124 -26.80079015 8.98512747
0.00002857 0.00021642 -0.00001582
11.07623101 6.54951301 -5.13234835
0.00012899 -0.00033447 -0.00020756
2.40514688 -3.32255707 19.48774812
-0.00022419 0.00030601 -0.00003251
3.83835320 10.60898132 -15.99683625
0.00025267 0.00020483 0.00034629
-18.21983542 22.49236591 -8.84650150
0.00014647 -0.00021982 0.00023187
-27.32858269 2.52017920 -13.82739017
-0.00027746 0.00021873 -0.00006735
-6.59807219 27.35997703 -9.29214198
-0.00003139 -0.00019981 -0.00016878
9.91122929 -11.07035922 -3.25612921
0.00028337 -0.00023532 0.00020158
2.06068262 6.56989096 -6.29113924
-0.00005227 -0.00017204 -0.00001809
2.63253520 5.31208113 32.69498960
-0.00014515 0.00028708 0.00017578
10.26089517 1.95512621 17.38522115
0.00017208 -0.00026112 0.00007201
-22.43949122 -3.10885220 -22.63933832
-0.00012915 0.00011108 0.00022652
-8.43225183 -30.29283801 2.15339202
0.00003307 0.00047251 0.00000601
16.40046871 -26.88064439 -1.71572527
0.00058347 -0.00020798 -0.00011348
-12.66002076 -18.29207694 9.37446532
-0.00031583 -0.00036267 -0.00017536
13.26359811 19.24643581 6.67664030
0.00039360 0.00009481 0.00015263
6.40434425 16.48799248 12.41321622
0.00002725 0.00013004 0.00003910
-4.99204438 -19.12327491 2.71449704
0.00007679 -0.00007634 0.00005880
20.79511415 -9.90033210 -1.07935911
-0.00000271 0.00008948 0.00020370
1.28753120 21.82746861 10.88202731
-0.00007780 0.00027706 0.00008539
-2.60849630 9.87018809 -7.08452214
-0.00023011 0.00020705 -0.00015013
-12.46516993 -18.00158073 -0.40443811
-0.00023895 -0.00021429 0.00024160
-0.99198743 22.66498217 -7.71088920
0.00017892 0.00015327 0.00009264
8.76396826 31.48897370 -10.27128585
0.00049919 0.00018844 0.00013476
7.91167451 -11.14976659 9.58540260
0.00006108 0.00017416 -0.00033376
18.38220275 19.54823258 17.30835162
-0.00013195 -0.00027055 -0.00042057
9.13768201 -29.57563361 20.09812341
0.00007991 -0.00038926 -0.00006625
-8.00414045 -16.85118618 -15.76038118
-0.00018926 0.00020552 0.00011744
0.15936833 13.84203421 -17.12483769
0.00023645 -0.00005240 -0.00007543
-4.67084601 -17.43610773 -4.69814782
-0.00024198 0.00001488 0.00013735
11.54396428 -10.74434248 1.82104350
0.00023934 -0.00008382 0.00007839
-3.89188670 -9.41050638 3.54016474
-0.00010039 -0.00026617 -0.00040548
-1.16137582 1.89006104 0.48560498
0.00032045 0.00007990 0.00002386
6.03399342 10.86843463 26.04418520
0.00007996 -0.00013226 -0.00005436
-21.35688235 5.02917532 2.52522806
-0.00036200 -0.00020693 0.00006232
8.43003803 5.75813045 4.00183321
-0.00021886 0.00045008 -0.00007644
14.40456726 9.72534390 -11.22345101
0.00007183 0.00029087 0.00052979
-7.65335427 7.03699736 -0.76263385
0.00040386 -0.00018455 -0.00025067
8.97262073 0.50260191 11.05737909
-0.00013223 -0.00020217 -0.00005244
0.79385736 -13.67239486 -1.36738699
0.00019961 0.00042422 -0.00023424
-9.21474860 -11.62464015 -6.63618272
-0.00001048 -0.00034566 0.00021278
5.65130907 -1.31395966 -19.01979804
-0.00008351 -0.00008416 0.00007153
-2.13750017 -16.12829080 -15.99111419
0.00033881 -0.00000471 -0.00009294
-1.55295813 17.92355689 -14.66233131
-0.00028811 0.00033891 -0.00011338
-8.60783041 16.45935724 14.59541112
-0.00013483 0.00003227 -0.00009634
-28.05971464 15.13393630 -11.89602879
-0.00043777 0.00012626 0.00013797
2.03907858 15.52181476 -21.66020137
0.00025608 -0.00016676 0.00009488
15.88443746 -11.51828267 -1.53945824
-0.00006419 0.00059359 -0.00000296
1.39535509 -22.11234931 6.49628273
0.00044655 0.00003905 0.00009083
10.31015789 18.46413290 -8.82552776
0.00013228 -0.00022882 -0.00003244
-3.85310224 10.18381668 -12.17865881
-0.00026728 -0.00018175 -0.00010585
-19.88767423 -7.62117166 17.06944223
0.00034039 -0.00016251 0.00025072
-5.39047710 -2.38381306 7.62577877
0.00008552 -0.00016613 -0.00027671
4.51574257 -12.55354534 18.96260113
-0.00030847 -0.00016373 -0.00029293
22.72608330 3.11644807 -4.27236908
0.00016652 -0.00020258 -0.00005951
28.37447637 4.15116291 -9.46187306
0.00018930 -0.00038321 0.00020301
-15.34280118 -6.53560960 2.29236623
-0.00016710 0.00010455 -0.00060440
13.77408379 -0.06080465 12.64616980
-0.00003555 0.00009327 0.00048434
11.64568734 23.97900670 27.00926857
0.00006039 -0.00069207 0.00033937
11.27090169 22.31852083 24.37146151
0.00104858 0.00002218 -0.00023100
-3.16790372 -8.35395356 -32.38209828
-0.00081953 -0.00049189 -0.00064685
-2.27221271 -10.41504619 -30.40400573
-0.00071862 -0.00047726 -0.00125105
-12.26175814 -9.39726220 9.45069123
-0.00039336 0.00023167 0.00032983
-9.46543621 -9.45962366 8.36749348
-0.00098252 0.00092565 0.00092514
-10.12827604 1.34651369 -1.58716962
0.00184083 -0.00049242 -0.00045937
-11.46959649 0.69131015 -3.98389721
-0.00053282 -0.00007407 0.00059762
-9.54476596 -11.24963846 5.28934366
-0.00036580 0.00000246 0.00110014
-8.01045253 -13.69102483 6.22833791
0.00088514 -0.00048939 0.00035933
17.95402629 -0.70402067 -19.31768266
-0.00062574 -0.00059471 0.00014412
16.44538053 -1.22522889 -22.09650947
0.00078171 -0.00057372 -0.00020640
-17.14983378 -28.26902157 9.92167383
0.00056935 0.00079216 0.00082355
-19.13825203 -26.26194493 10.03039522
0.00018423 -0.00024364 0.00014495
10.80246274 6.48266400 -3.28045075
-0.00039882 -0.00100983 -0.00078655
12.67052650 7.46766495 -5.39598620
0.00055066 -0.00002166 0.00019533
1.02984192 -2.83426406 18.30909999
-0.00017689 -0.00119260 0.00115490
3.36568474 -4.69089056 18.71348298
0.00006376 0.00130403 -0.00031674
2.33052823 11.77761554 -16.32166424
0.00025053 -0.00038197 -0.00056680
4.74980211 10.05129722 -17.60238873
-0.00002534 0.00019916 0.00124577
-16.97792479 22.03469478 -7.52928557
-0.00041379 0.00013515 0.00084023
-19.95105659 22.67967677 -8.27086976
0.00001209 -0.00072101 -0.00007840
-27.23721613 3.33496576 -12.14796777
0.00028785 0.00065409 -0.00098022
-25.80569314 2.88491804 -14.87801354
-0.00036350 0.00069906 -0.00034740
-7.33957010 25.97792583 -10.29369417
-0.00067664 0.00086300 -0.00024565
-7.12971288 29.02514729 -9.89367858
0.00022761 0.00052395 0.00058424
8.52150541 -12.13053934 -3.66665898
-0.00066982 0.00018454 0.00059318
11.17352758 -11.27274563 -4.65417485
0.00026318 -0.00072603 0.00058938
2.96859201 5.52178460 -7.55513438
-0.00014866 -0.00058540 -0.00060743
3.15313219 7.75847040 -5.34095938
0.00072168 -0.00023737 -0.00014603
3.71967574 6.61658050 31.96840000
-0.00068206 -0.00029350 0.00095050
2.27096263 4.10779622 31.33523985
-0.00021519 -0.00130038 -0.00057068
10.89582791 3.62063340 17.53927635
-0.00033120 0.00085704 0.00059069
11.16052248 1.19290191 15.88837541
-0.00065905 0.00029733 -0.00047438
-21.08155402 -2.62763417 -21.54225415
-0.00044163 0.00065090 0.00028130
-21.70651563 -3.19735016 -24.46708665
-0.00089346 -0.00107667 -0.00039213
-8.91914734 -28.99466798 3.41854561
-0.00026712 -0.00004321 0.00024671
-6.72693227 -30.79216735 2.59763531
-0.00032353 -0.00100964 -0.00002562
14.97318492 -25.86466311 -2.35526119
-0.00060048 -0.00017306 -0.00013437
15.67496545 -28.55342096 -1.06193591
-0.00059196 0.00025866 -0.00050622
-13.40784032 -19.85049239 10.34002049
0.00042821 0.00024172 -0.00062352
-13.42753600 -17.06532917 10.57064016
-0.00002288 0.00001266 0.00001899
11.82362015 20.19016340 5.85715969
0.00017808 0.00043815 -0.00008864
12.54684505 18.18136824 8.05841321
-0.00079177 -0.00094670 0.00083545
6.87738774 14.75701768 11.90096115
-0.00073675 0.00002352 -0.00070014
7.93947041 17.02758628 13.40801802
-0.00043912 0.00001068 0.00036487
-5.88411185 -17.71212420 1.87776931
-0.00049811 0.00029029 0.00075280
-6.30860629 -20.54993259 2.73942922
0.00044951 0.00039034 -0.00017346
20.53237016 -9.54552951 0.82515861
0.00048168 0.00038829 0.00040794
21.19603531 -8.60883089 -2.20215677
-0.00032050 0.00009417 -0.00066620
0.41244250 22.79888245 12.21987941
-0.00041644 -0.00044639 -0.00016873
1.21220831 22.95561374 9.26394740
0.00108465 -0.00053986 0.00025273
-0.88309201 9.14345997 -6.71842215
-0.00045639 0.00005137 0.00004119
-3.73723947 8.84265296 -6.00186053
-0.00022349 0.00078930 -0.00016734
-10.80943562 -17.22484697 0.23291024
0.00078243 -0.00000231 -0.00048725
-13.38344903 -17.85782513 1.16216024
-0.00077228 0.00030447 0.00015347
-0.85755046 24.29583873 -6.65753862
0.00047339 0.00066055 0.00062151
-2.29363641 21.43946279 -7.22686917
-0.00108189 0.00044944 0.00013142
7.33679294 30.33704202 -9.80706624
-0.00008325 0.00020733 -0.00053678
9.68420645 31.80518659 -8.70954780
-0.00061459 0.00020891 -0.00029612
6.26272670 -11.94411940 8.78587126
0.00012919 0.00079748 -0.00035334
8.30175922 -12.73862676 10.56824709
0.00071521 -0.00081993 -0.00028464
19.33953550 17.96857794 17.30496155
0.00031148 -0.00087209 0.00011961
17.47535692 19.83827916 18.90074882
0.00061809 -0.00030301 -0.00018635
7.97840898 -28.77568790 21.23274476
-0.00001603 -0.00055959 0.00044297
9.35164728 -31.31549767 20.53011357
0.00082439 0.00049753 -0.00024868
-9.33262712 -18.14714483 -15.37920838
0.00021196 0.00033155 0.00029136
-6.38942308 -17.42980018 -16.39556319
-0.00086363 -0.00030786 0.00019652
0.25035725 15.34023439 -16.01015087
0.00011776 -0.00039585 -0.00032575
1.19786643 14.14193630 -18.79990668
-0.00023862 0.00030095 -0.00048773
-5.31560313 -18.16696721 -6.24215275
-0.00000176 0.00012132 -0.00006117
-3.02508072 -18.49320183 -4.50792330
-0.00114935 0.00122691 -0.00061543
13.03995564 -9.57208930 1.98988470
-0.00031027 0.00035292 -0.00036602
11.77184223 -11.55797023 0.14080053
-0.00063473 -0.00001778 -0.00063375
-5.29648036 -10.02830863 4.47621455
0.00016012 -0.00023350 -0.00014548
-2.27478449 -9.21751028 4.46024103
-0.00015045 -0.00016716 -0.00065992
-0.95383462 0.05797082 0.50337684
0.00078320 -0.00086551 0.00061266
-3.06279084 2.00052104 0.76357376
-0.00082462 -0.00008706 -0.00005974
5.81352250 9.83275101 24.48839652
0.00039247 0.00004637 0.00098108
7.86413021 11.17556662 25.95881639
-0.00034717 -0.00075540 -0.00112614
-22.84497851 4.18876190 1.79164239
0.00026612 -0.00019010 -0.00055775
-20.22495719 5.27784901 1.07334674
-0.00090593 0.00026448 -0.00007006
7.38373205 4.28032598 3.87313427
0.00033078 -0.00051328 -0.00105986
9.39171582 5.47393408 5.61179515
-0.00124051 0.00128703 0.00044026
13.21480631 10.38764794 -12.56235727
-0.00015418 0.00070882 0.00054397
16.35072102 9.55254261 -11.96644794
-0.00026922 0.00004956 0.00038708
-8.12091099 8.90070828 -0.92030590
-0.00101291 -0.00009219 -0.00078213
-6.56854608 6.31934942 -2.19995529
0.00012564 0.00023418 -0.00009701
7.82522820 0.39711116 12.58987522
-0.00170499 -0.00029881 -0.00048500
7.91874360 -0.68805089 10.08570819
0.00099538 0.00078501 0.00078393
-0.54983928 -12.31940686 -1.30366597
0.00103396 0.00006037 0.00051730
1.17994121 -13.85545557 0.51361267
0.00006748 -0.00074610 -0.00066886
-9.06917633 -12.50300357 -8.43253398
0.00003412 0.00012840 -0.00017994
-9.39199830 -9.90421590 -7.17595176
-0.00041446 0.00006731 0.00012999
5.43642688 -2.51270933 -17.58230192
0.00004235 -0.00046170 0.00101287
7.44554709 -0.99333264 -19.33733582
0.00070402 0.00026935 0.00016432
-0.41908257 -16.59787349 -15.32373716
-0.00041879 -0.00038324 0.00012404
-2.09019252 -15.45406473 -17.71366675
-0.00030862 0.00057770 -0.00062305
-2.72996142 19.13173898 -15.46802262
-0.00007770 -0.00011733 -0.00065192
-0.24663930 19.24170385 -14.01968623
-0.00046482 -0.00058734 0.00071619
-7.47114901 15.89031391 13.07312220
0.00036096 0.00033933 0.00064770
-7.54548246 17.73833964 15.41667192
0.00018010 0.00024736 -0.00020925
-26.88046086 16.29271249 -12.92386875
-0.00026708 -0.00044856 -0.00065421
-27.86718748 13.34666956 -12.21688843
-0.00014981 0.00034374 0.00030418
1.47398518 17.25875210 -21.82712924
-0.00120212 -0.00001088 0.00073716
3.82094440 15.37851841 -22.22578262
-0.00040730 0.00007880 0.00008767
17.56653007 -10.59818964 -1.26694559
0.00015403 -0.00027894 0.00139653
15.53771001 -11.50936669 -3.33445153
-0.00007036 0.00128186 -0.00016643
0.09625277 -22.14626183 5.16409957
-0.00018338 -0.00076425 0.00093327
2.97203846 -22.46746700 5.48846725
0.00026595 -0.00023235 -0.00011289
12.04359018 17.62875670 -9.02626585
-0.00023434 -0.00038588 0.00010876
10.13294075 18.41962340 -6.91197838
0.00036254 0.00047795 0.00010068
-3.05812172 8.93941595 -13.51103691
0.00097216 -0.00013341 0.00026779
-3.18191467 10.05684907 -10.46440929
-0.00025578 0.00010226 0.00041060
-21.58962226 -7.74426291 16.41092602
-0.00069467 0.00053381 0.00051454
-18.87017645 -7.43224872 15.53402918
-0.00040951 0.00024856 -0.00092530
-5.26648272 -0.63603124 8.31794794
-0.00021214 -0.00038955 -0.00048099
-7.23334452 -2.70473539 7.42616388
-0.00001993 0.00074330 -0.00058623
3.02566536 -12.71207265 20.30896944
0.00098108 -0.00097885 0.00088937
4.54390198 -10.87754023 18.09771923
0.00092014 0.00024060 -0.00075109
22.65990699 2.82383356 -2.44973155
-0.00082761 -0.00013030 0.00053728
24.05854938 4.46247042 -4.58774362
0.00082583 0.00048683 -0.00067266
27.66405144 3.97072035 -11.12808046
-0.00024481 -0.00043772 -0.00012371
28.96430380 2.44808785 -8.85533237
-0.00067903 0.00126272 -0.00087692
-13.88559563 -7.30565798 1.44280401
-0.00059659 0.00006539 0.00109743
-14.31234862 -6.45624974 3.88098801
0.00033183 0.00027618 -0.00093441
14.20848476 -1.66669728 13.48988744
-0.00028532 -0.00040859 -0.00071649
12.58024551 -0.45026686 11.27373185
-0.00132422 0.00045627 0.00051157