First atomset in PBE400 file s0023/md035.r
1.42494600 8.56117492 11.64047383
-0.00008785 -0.00036894 0.00011192
8.32319236 2.17189837 1.75443284
0.00025624 -0.00009745 0.00016844
9.85137138 1.69263243 17.06300396
-0.00019455 0.00001431 0.00006377
-5.27896657 -0.33203029 -16.25187089
0.00035505 0.00003285 0.00021097
0.10479964 2.86444076 -25.16371311
0.00048503 0.00021338 0.00013890
-6.85771853 -8.76112292 14.03582880
0.00008938 0.00046003 -0.00029828
7.44755243 15.10866860 -19.41812866
-0.00008165 -0.00017877 -0.00013264
16.90632883 13.98366468 0.48170712
-0.00020473 0.00006850 -0.00012925
10.27845269 -17.18493757 -14.54251598
0.00033539 -0.00035208 0.00024750
3.83376220 3.87745063 -8.38613299
-0.00000257 0.00047569 -0.00030619
-5.76108378 -1.83095335 -4.81882580
-0.00011599 -0.00008641 0.00016083
13.75912753 -0.84265520 -31.97682833
0.00007132 -0.00003020 0.00023163
-11.07365634 -14.36020150 -3.47262405
-0.00004534 -0.00017261 -0.00002637
4.08490895 12.98112686 9.65585474
0.00023542 0.00011213 0.00000110
-2.18287126 4.16797708 7.22192138
0.00040308 -0.00002407 -0.00003843
-17.33350124 8.64303654 19.42679423
-0.00009727 0.00012944 0.00006799
-4.20013177 -14.17713308 -0.40212953
0.00030016 0.00047762 -0.00032296
-22.14584557 -6.27209242 -6.84019526
0.00009216 -0.00010641 0.00002185
-10.87763047 -5.73279560 -8.76888881
-0.00003689 0.00000858 0.00068954
2.55598813 19.30864891 1.64868166
-0.00023177 -0.00006841 0.00013312
-0.73981493 -2.06789945 14.46569557
-0.00022449 -0.00071784 0.00023033
-2.75113068 -9.38637143 -6.60203238
0.00024122 0.00004235 -0.00036416
3.66191446 8.39399464 -20.31930529
0.00016471 -0.00004306 -0.00030092
-8.85169836 7.22603257 5.91754217
-0.00005360 0.00000500 0.00036988
6.42634659 -18.61897300 -17.81714744
0.00008688 -0.00008411 -0.00003314
10.12915853 20.37981280 3.01951647
0.00019443 0.00018054 -0.00028891
2.94602086 3.76943512 8.99495235
-0.00018058 -0.00019523 0.00037528
5.00315117 -0.23827359 -0.62818253
-0.00014622 -0.00029171 -0.00008057
1.28801824 6.73026035 -4.92248222
0.00001210 -0.00025862 -0.00043303
17.55106126 4.89033554 -6.12307398
-0.00027813 0.00024301 0.00013424
-2.68132607 -21.90218799 -6.37747910
0.00013497 0.00005132 0.00039775
-3.99668348 7.63586803 -12.37170937
0.00023869 -0.00003237 0.00017138
-0.64286340 5.85865767 2.35446870
0.00006711 0.00012048 0.00009886
9.15314160 5.47042332 13.65269006
0.00006055 -0.00021286 -0.00041674
-7.55333648 -17.50737936 -1.90367584
-0.00044365 0.00030542 0.00011923
5.84464256 -11.57188633 0.08427451
0.00000962 0.00036848 -0.00038892
16.90335459 -1.43636260 -21.09044228
0.00005363 0.00016879 0.00025987
-9.04058499 1.50323409 10.09572655
0.00012619 0.00006935 -0.00002570
19.84765145 -12.45684401 6.22910928
0.00022215 0.00004777 0.00006682
7.01303070 -2.27531307 -4.65711948
-0.00009576 -0.00010868 0.00009412
-4.78405690 -8.23667790 9.45646411
0.00019004 -0.00014458 -0.00027781
-7.87996985 -7.46894727 28.82489600
-0.00004807 -0.00034189 -0.00040110
-15.36803289 -11.14520181 -7.09479775
0.00002009 0.00029377 -0.00028469
-14.52758066 -18.69365350 -2.57748022
-0.00045527 0.00008154 -0.00018503
-26.09050560 9.09669387 -5.84752402
-0.00018433 0.00022458 0.00002544
-14.54583952 -11.90516363 9.64666799
-0.00053303 -0.00041324 0.00011822
-4.50898327 -6.54446675 -3.09726903
0.00016543 0.00019495 0.00004911
-2.04858359 19.52288758 10.00715079
-0.00005260 -0.00018805 0.00005120
-11.11327490 -11.42579136 5.06310697
0.00023994 -0.00024938 0.00007605
4.35367557 -1.22942741 -8.85138454
0.00004880 0.00005997 -0.00008432
9.81417985 -0.64452703 8.02692176
0.00013090 -0.00002997 0.00005916
2.41746428 -4.44589672 7.10333123
-0.00002889 0.00030074 -0.00025133
4.79146938 -1.09819364 -13.98679539
0.00012622 0.00016240 0.00030463
9.88248952 16.66057910 10.49753532
-0.00006230 -0.00003157 0.00024585
-13.58578418 -7.33989470 -4.30012294
0.00027396 -0.00014836 -0.00012013
-1.76292544 -2.57417986 0.10705882
0.00031351 0.00007431 -0.00014290
-8.65006287 -17.25057381 -10.66356378
0.00030857 0.00005902 -0.00016097
-10.60559800 10.59666654 14.84978027
0.00009551 -0.00029759 0.00029744
-1.02804308 14.44684021 1.28081780
-0.00008634 0.00030423 -0.00002161
1.12504134 12.23481049 -18.01504745
-0.00037205 -0.00016317 -0.00023552
5.15510044 -7.76303292 13.87760339
0.00026800 0.00029523 0.00017885
-11.37022891 -10.09975960 22.99874468
-0.00030708 -0.00017719 -0.00027599
-20.52117244 -7.52597890 -1.80387318
0.00018792 -0.00022083 0.00005062
13.78984446 2.63466402 1.97197817
-0.00006362 -0.00036596 0.00026158
2.34019718 7.22086961 10.79269105
-0.00019114 -0.00007633 -0.00095342
2.23344131 10.13735336 11.01518174
0.00064160 -0.00021444 0.00021074
10.22393607 2.14248862 1.92974587
-0.00042694 -0.00013150 -0.00073752
7.77616536 3.34028311 3.22615941
-0.00052559 -0.00003078 0.00050629
8.86050622 0.29119566 17.77865783
-0.00019858 0.00022499 -0.00020520
9.78315821 3.02784569 18.25584972
-0.00077477 -0.00025065 -0.00019792
-4.76120908 -1.72758477 -15.16781669
-0.00039582 -0.00104313 -0.00007232
-5.86787245 -0.99950218 -17.91082036
-0.00005837 0.00072989 -0.00021896
-0.33297559 3.72094298 -23.39454457
0.00039706 0.00039712 -0.00043897
1.76377206 1.96958196 -24.85571150
-0.00114429 0.00056596 0.00041648
-5.45734333 -8.95046931 15.47175669
0.00060486 0.00104327 0.00080345
-7.85685142 -10.48705497 14.18647509
0.00097857 -0.00038866 0.00016355
7.36722289 13.88902163 -20.86918941
-0.00043722 0.00039387 -0.00023550
6.78791278 14.13253638 -17.93962075
-0.00027806 0.00003575 -0.00076570
15.00332054 13.82530065 0.10359158
0.00023020 0.00002896 -0.00018876
17.34128474 12.17841217 -0.10997082
-0.00100194 0.00005056 -0.00043808
10.07688351 -17.48374416 -12.79369738
-0.00020584 -0.00005724 -0.00031282
12.17292615 -17.29464775 -14.88152506
0.00009324 -0.00046151 -0.00007365
3.29224377 3.98290759 -10.12883523
0.00033468 0.00008649 0.00102894
2.92960505 5.09060914 -7.18627369
0.00064571 0.00050830 0.00002654
-5.90910117 -3.66182691 -4.28056929
0.00016419 -0.00089157 -0.00015717
-7.19982651 -1.86930464 -6.02963173
-0.00120991 -0.00024531 -0.00030141
12.95393906 -2.57106426 -32.21141423
-0.00030823 -0.00004119 -0.00042905
12.38127485 0.09844596 -31.12438909
-0.00068620 0.00045322 -0.00077305
-9.64336874 -15.59643885 -3.21323227
-0.00082642 -0.00009469 -0.00022081
-11.20588771 -14.18788864 -5.28193274
0.00039338 -0.00004347 -0.00000394
5.80929715 12.51586843 9.69598186
-0.00096023 0.00110132 0.00082684
4.30400836 14.39399260 10.85711715
0.00037091 -0.00081940 0.00043587
-2.79911963 2.28587608 7.11947844
0.00122201 0.00112942 0.00050159
-0.39309226 4.03682140 7.91123556
0.00053213 -0.00054623 0.00033738
-16.50125651 7.01827851 19.94451339
0.00010948 -0.00059205 0.00036775
-19.13374444 8.10576365 19.35609055
-0.00105619 0.00043084 0.00002645
-3.34461563 -14.65091916 1.17529960
0.00054235 -0.00017018 -0.00061715
-5.38780661 -15.70096710 -1.00514629
0.00029655 0.00002233 -0.00070300
-23.53691270 -7.61229660 -7.19989355
-0.00027013 0.00027692 -0.00049184
-23.23327657 -4.55865405 -6.79736586
-0.00017995 -0.00029217 -0.00105808
-11.69849492 -6.35928790 -7.24034696
-0.00008862 0.00002667 -0.00035104
-9.18968115 -6.76514839 -8.87380870
0.00057321 0.00002940 0.00001480
2.88650842 17.75629964 0.66820175
-0.00023385 0.00038431 -0.00020079
2.59856759 18.92190116 3.50959243
0.00023091 -0.00027023 -0.00022727
-1.61908426 -0.46195911 14.90503827
-0.00032739 -0.00078146 -0.00050099
-1.10126528 -2.51665389 12.59817957
-0.00018166 -0.00004655 0.00001754
-2.92630543 -8.41213410 -5.01019410
-0.00016365 0.00001931 0.00078006
-3.21856882 -11.10147201 -6.03156481
0.00017878 -0.00009881 -0.00001742
4.19089738 9.54000618 -21.67278570
-0.00036129 0.00025645 -0.00058539
2.61350033 9.74261225 -19.31915995
0.00073324 0.00005052 -0.00009756
-7.09081422 6.65952088 6.15811302
0.00031321 0.00061675 -0.00044277
-8.90027705 8.97171101 5.42872491
-0.00077374 -0.00133307 -0.00053839
5.74724310 -16.96386219 -18.56328343
-0.00006482 -0.00017321 -0.00030732
7.83730125 -18.10306831 -16.65352527
-0.00031935 -0.00044893 0.00036612
9.98112164 18.60891316 2.52002526
-0.00089019 0.00063987 -0.00016306
8.79966954 21.20861662 2.16816242
-0.00044469 -0.00069646 0.00014798
3.77372003 1.96813730 9.40425365
-0.00022398 -0.00029104 -0.00017635
4.06115686 4.43290276 7.57081736
-0.00039359 -0.00056145 -0.00046719
6.25487590 0.75915329 0.16802991
0.00053804 -0.00009549 -0.00043329
4.63733130 -1.60068627 0.61806653
0.00016887 0.00036507 -0.00132318
0.55663786 5.36034669 -3.68019523
0.00024287 -0.00042246 0.00056149
-0.10016984 7.70680676 -5.55818775
-0.00067668 -0.00098275 0.00059203
16.18842595 4.83663191 -7.49653530
-0.00087361 -0.00021150 0.00064423
18.83256090 3.28437967 -6.41536628
-0.00038848 0.00087145 0.00024559
-1.31075548 -21.58670340 -5.06283839
-0.00018396 0.00026969 -0.00061023
-3.65317857 -23.49436300 -5.77581162
-0.00013981 0.00104384 0.00055655
-2.34848219 8.20205794 -11.76133960
-0.00084899 -0.00016485 0.00004684
-3.46847036 6.31151160 -13.55970491
-0.00003667 0.00089335 -0.00115865
0.81650752 6.76559122 2.87072619
-0.00032904 0.00065745 0.00095304
-1.52918333 5.25121001 3.93434601
0.00049014 0.00056531 -0.00078207
7.51136669 6.20245883 13.95479207
-0.00055979 -0.00025651 -0.00040679
8.88819805 3.92057518 14.67762560
-0.00084827 -0.00021426 -0.00005154
-6.95190177 -18.62805326 -3.26490898
-0.00060023 -0.00001933 -0.00067326
-7.98381242 -18.61439827 -0.41867100
0.00013058 -0.00042801 0.00063209
6.25407094 -12.57057788 -1.45770980
0.00040487 0.00041948 0.00055129
5.19982861 -10.02376861 -0.54584411
-0.00120405 -0.00075352 0.00018670
18.70009084 -1.68197208 -21.76228473
-0.00034394 -0.00066472 0.00044050
16.09380067 -3.15558306 -21.69253914
0.00044366 -0.00032528 -0.00025826
-7.55220674 1.10240144 8.92026976
-0.00014062 0.00000032 0.00045750
-8.83588377 0.28397345 11.68894988
0.00006754 -0.00053382 0.00081100
19.51126821 -10.91330246 7.26190378
-0.00120320 0.00055758 -0.00012222
19.53567718 -13.88077574 7.45305099
0.00019835 -0.00085078 -0.00010961
5.94897966 -2.53047970 -6.07929815
-0.00028103 0.00054369 -0.00053845
6.00650047 -1.45293136 -3.25417655
0.00040446 -0.00015938 0.00104206
-5.41240307 -8.17655188 11.23529756
-0.00020483 0.00052967 0.00010564
-6.27553655 -8.19353142 8.17355699
-0.00103942 0.00082001 0.00032760
-9.09572919 -8.87499128 28.53853186
0.00077032 0.00031807 0.00008643
-6.69570983 -7.84467116 27.60144912
-0.00052081 0.00010353 0.00148031
-16.21067241 -12.56296936 -6.22088764
-0.00042066 -0.00005534 -0.00094217
-16.36228048 -10.29455298 -8.48619058
-0.00053123 0.00007638 -0.00036911
-14.93107612 -19.57578157 -1.06201091
-0.00036194 -0.00030111 0.00055944
-12.88508077 -17.76920875 -2.06977051
0.00002508 -0.00013712 0.00115495
-26.28396497 8.90873966 -4.01074454
0.00009274 0.00012821 0.00024744
-27.44273807 7.90682219 -6.78419940
0.00000798 0.00085606 -0.00087735
-13.42059814 -10.54429141 10.42706456
0.00004702 0.00146025 -0.00067243
-13.87646975 -13.72631903 9.73116192
-0.00025299 0.00003829 0.00012369
-3.67155122 -5.27786849 -2.12766244
-0.00130519 0.00036726 0.00099064
-5.48095158 -7.40196166 -1.67233136
0.00089824 -0.00012146 -0.00026218
-0.53164315 19.32613031 8.89083734
-0.00048379 0.00049032 0.00023210
-2.64078189 17.64517269 9.89370479
0.00075995 0.00056611 0.00095810
-11.70734774 -10.68260315 3.42683795
0.00040046 -0.00018716 0.00013100
-12.78486460 -11.57216002 5.86711999
-0.00092632 0.00061884 0.00037008
2.59305844 -1.83388262 -8.42093879
-0.00026849 0.00040686 -0.00002199
4.45723085 0.60872341 -8.50528524
-0.00141786 0.00007049 0.00050440
10.68705394 -1.50185979 6.57994164
0.00003209 0.00019651 -0.00062355
11.01247266 0.51074421 8.83265757
-0.00028829 0.00011602 0.00043881
3.52624732 -3.21605118 8.14973079
-0.00030133 -0.00047401 -0.00070427
3.24809902 -6.00921453 7.43235332
-0.00087049 0.00088729 -0.00044683
6.67563113 -0.99482985 -14.38665843
0.00080199 0.00139056 0.00012102
4.66131338 -1.47618341 -12.03145336
0.00033251 -0.00041975 0.00065535
10.06202981 18.04961277 9.31492483
0.00011004 0.00064679 0.00056383
10.83721834 17.18989825 12.01400965
0.00016764 -0.00048345 0.00081480
-14.50081672 -8.70298644 -5.36175027
0.00094320 -0.00060613 -0.00080474
-14.76184523 -5.82403798 -4.41767751
-0.00025182 -0.00021225 -0.00114303
-1.17656688 -1.19468951 -1.03989589
0.00026473 0.00020397 -0.00063369
-0.12846333 -3.06278740 1.04528062
-0.00015659 0.00008522 -0.00050782
-8.94849206 -18.79981665 -11.53064665
0.00037695 -0.00030971 0.00045830
-6.77800180 -17.11436468 -11.00573968
-0.00000577 -0.00099823 0.00004140
-10.20531941 8.81318785 14.04195461
-0.00013769 0.00062945 0.00044294
-12.48712466 10.78492897 14.99862846
0.00007713 -0.00001010 0.00105332
-2.68089602 13.63039356 1.33396275
0.00022567 -0.00116329 0.00016276
0.09365827 13.76164684 2.63413986
0.00092383 -0.00072013 -0.00061809
-0.65916536 11.96644160 -17.55861157
0.00081437 -0.00017395 0.00034080
1.95573986 12.98839459 -16.58639135
-0.00052222 0.00033655 0.00127460
3.66711428 -6.74800144 14.48893191
0.00009720 -0.00055897 0.00006345
6.38868430 -6.47978760 13.49352610
0.00075946 -0.00012624 0.00016005
-12.24818627 -9.02856659 21.60424214
-0.00083760 0.00068093 0.00024601
-11.46526039 -11.77423345 21.96007494
0.00002263 -0.00080270 0.00051883
-20.56989832 -6.98445652 -3.51653366
-0.00054936 0.00049823 -0.00034483
-22.11240890 -8.45860298 -1.29551607
-0.00042853 -0.00027630 -0.00086392
15.15985341 1.35483477 1.84672326
-0.00077143 0.00164914 -0.00005819
14.03813295 3.83340423 3.33447583
0.00047665 -0.00013356 -0.00132831