First atomset in PBE400 file s0015/md011.r
7.28580093 11.55153267 -25.18031172
-0.00002596 -0.00015157 0.00000498
14.20307449 -12.32600818 -9.31593783
0.00021189 -0.00005986 -0.00006939
-1.08894685 14.35407393 -5.30242147
-0.00004883 -0.00033991 0.00001379
10.47411113 19.61499701 -4.25212176
0.00007993 -0.00044256 0.00007950
-11.89259563 9.90364908 -17.44611673
-0.00042114 -0.00009883 0.00023625
-11.99160603 0.29953626 9.57898125
0.00023750 0.00005220 0.00001371
-0.76230081 -8.10653375 23.68484433
-0.00006696 0.00019052 -0.00021817
-6.76432839 6.58701576 -7.36797279
0.00010643 0.00021864 0.00015594
22.36569500 -6.47051980 8.66569698
-0.00016767 0.00038547 0.00024376
-13.49927762 4.93329321 4.05441431
0.00045530 0.00006212 0.00019813
-0.24458944 1.99614830 4.36714780
0.00009847 -0.00015184 0.00015893
-11.42882113 -3.32755942 -10.82779264
-0.00004472 0.00022916 -0.00052793
1.06796346 7.97294571 2.55820797
0.00016630 -0.00019334 0.00014332
-18.91133494 -10.92077917 5.00265407
-0.00017201 -0.00012948 0.00025484
-1.63520698 -2.01952057 -12.37558617
0.00003187 -0.00034820 0.00003584
-4.43414814 -0.60366730 -7.79349040
0.00008745 0.00017158 0.00013637
5.57185644 -4.36896040 -5.21156263
0.00026992 -0.00034536 -0.00012192
-3.66615922 -8.44247364 13.74119099
0.00006582 0.00008266 -0.00018748
-12.61620805 0.68185936 -7.53488777
-0.00018283 -0.00001333 -0.00020765
4.45199823 -2.97053782 4.05066858
0.00001388 0.00007613 0.00001143
17.26545453 7.84283171 7.74656946
-0.00012015 0.00017247 -0.00017019
0.17224436 -3.68583764 -6.40604193
-0.00014336 0.00034672 -0.00009332
4.10907007 -9.14616143 -5.90297513
0.00001653 0.00015250 -0.00004574
4.45592887 -0.54990638 -0.97853314
-0.00001026 0.00035011 0.00013339
-30.43668552 -8.15550717 6.21023907
-0.00040681 -0.00003275 -0.00001692
-0.16400876 5.86553495 -12.51007052
0.00014913 0.00025366 -0.00020392
-3.76270631 -14.74564468 -10.69420762
0.00000963 0.00002552 -0.00011038
3.26145000 1.78666754 8.09152274
-0.00000916 0.00005375 -0.00036295
-8.89822844 2.47390117 -1.75076736
-0.00014625 -0.00018710 -0.00011887
0.51767607 -15.28386675 -2.04439815
-0.00013223 -0.00002777 -0.00063818
8.90130995 12.54372103 -13.79101423
0.00029986 -0.00027390 0.00011916
10.22823712 11.07803280 -5.63798921
0.00014166 0.00020318 -0.00002214
-15.66591915 3.40565231 8.69340131
-0.00016015 -0.00025478 -0.00019548
3.54321494 -1.77081350 11.40434778
0.00011734 0.00027686 0.00008397
-3.63630942 -11.53610297 4.09268331
-0.00015974 0.00007700 -0.00004742
-4.80534479 1.83927790 8.92853166
0.00021850 -0.00003606 0.00022913
15.25105987 12.13659850 -4.24563151
-0.00014055 -0.00007316 0.00001292
2.53006571 -9.96678863 11.23373386
0.00001797 0.00027243 -0.00003637
15.59294048 -6.04929108 17.98362802
0.00009220 -0.00017935 -0.00006423
-12.39026887 13.03467970 1.49470399
0.00013751 -0.00028669 0.00003489
13.58040521 -7.66629383 -13.50685788
-0.00001299 0.00018143 0.00005091
10.25170881 6.61359897 -11.69880222
-0.00013436 0.00011662 0.00025128
-12.22250371 5.26312874 -4.49167997
-0.00018610 0.00013760 -0.00015114
6.37004544 6.13860463 -2.78605655
-0.00007739 -0.00013757 0.00012690
-7.53556927 -2.56361523 -1.15871777
0.00023478 -0.00009182 -0.00021594
-4.41488119 -20.74505084 20.10493776
0.00019903 -0.00030274 0.00009296
6.59687458 10.72277913 -9.22830665
0.00006443 -0.00018107 -0.00003720
0.27988990 2.50302624 22.04776261
0.00019218 0.00018261 0.00003240
21.28765100 -3.45060780 -1.07801619
0.00001759 -0.00018422 -0.00014042
-10.13960720 -21.97636324 -20.77119235
0.00009033 -0.00030119 -0.00004538
-0.26207847 -13.44602784 7.83440190
-0.00009900 0.00030670 -0.00006384
4.82623638 4.43242186 1.30166105
0.00025565 0.00007056 0.00022786
-17.01758233 17.74716654 10.14873892
0.00020390 0.00040073 -0.00036482
1.59201367 -6.47955740 -18.97004119
-0.00003694 -0.00032358 -0.00010475
-3.83232382 11.11768492 -1.89051590
-0.00040716 -0.00000165 0.00033739
4.21048155 5.70251498 13.02711868
-0.00038351 -0.00021093 0.00016084
9.68626607 -5.02210489 -22.46918426
-0.00010541 0.00021839 0.00030747
-13.90992050 -7.67732768 -9.14130923
-0.00037440 0.00009089 -0.00009140
-8.47768263 -3.35046951 3.77490828
0.00016192 0.00008025 0.00002947
5.26983037 0.96964885 -7.61658629
-0.00034649 -0.00013661 -0.00030480
-6.63774869 19.34853342 13.28596696
0.00006376 0.00025755 0.00009905
-3.28373662 21.07863230 4.37930911
0.00040043 0.00005676 -0.00003515
-8.76231943 -20.29367613 13.12091319
-0.00015868 -0.00004577 0.00042894
10.70126769 -4.97028122 6.74793571
-0.00029685 0.00049367 0.00010362
5.72446161 12.13391812 -26.02962687
0.00050723 0.00045842 0.00046270
7.14842219 9.75021088 -25.23817953
0.00061265 0.00047145 -0.00018590
13.45516903 -13.55386529 -10.48971650
-0.00032774 -0.00015533 -0.00036551
15.82224419 -11.81961294 -10.04498959
0.00075511 0.00003630 -0.00013921
-1.19484831 13.70922399 -3.51793783
0.00071139 -0.00140468 -0.00036523
0.85191639 14.36569421 -5.37732702
-0.00060324 -0.00034958 0.00103355
10.29213790 19.22476079 -2.36555087
0.00085772 0.00143345 -0.00063336
11.63854157 18.36059357 -5.01312559
0.00001358 -0.00030472 -0.00018189
-12.47699384 8.14811403 -18.10773021
0.00021207 0.00005373 -0.00062241
-10.17805423 9.54310294 -16.72765909
-0.00039404 0.00021118 0.00144572
-10.37926580 1.23665653 9.88294843
-0.00014725 0.00026178 -0.00024226
-13.54189558 1.44129184 9.54358981
0.00018462 0.00010474 -0.00031220
0.13241386 -7.49740038 25.27409114
-0.00037473 0.00028177 0.00048113
-2.05778980 -9.20666734 24.39388041
-0.00006784 0.00041877 0.00003284
-6.09328525 7.53747560 -8.74278071
0.00044146 0.00014271 0.00011124
-7.94200291 7.75234693 -6.40573665
0.00029767 -0.00038354 0.00107202
20.64055416 -7.09179044 8.39910865
-0.00089997 0.00025265 -0.00009382
22.32177885 -4.84382751 9.52681936
0.00010111 -0.00097827 0.00040005
-14.97934825 5.17430270 2.95158724
0.00066855 0.00145149 0.00004484
-14.38603335 4.43674264 5.65344384
0.00123588 0.00080769 0.00045490
-1.55588039 0.72115861 4.47171966
-0.00017159 0.00010148 0.00048494
-0.42737988 2.75757053 2.66933258
0.00013834 -0.00000622 0.00032964
-9.60077035 -3.33058079 -10.96579971
-0.00031701 0.00116649 -0.00048496
-11.99730690 -1.93635027 -11.97936200
0.00022658 0.00035760 -0.00015332
0.79919646 8.39110212 0.77492230
0.00059002 -0.00141308 0.00092220
0.64033189 9.07283205 3.91457144
-0.00092124 -0.00074617 -0.00052366
-19.29935855 -12.30490287 3.87665474
-0.00018652 -0.00057947 0.00090435
-17.03169224 -10.80758270 5.16430709
-0.00043894 0.00107408 -0.00148325
-2.51056014 -0.64500296 -13.29321919
0.00011114 0.00032182 -0.00138187
-1.96859851 -1.42478128 -10.66725758
0.00019973 -0.00020165 -0.00025088
-5.29922517 -2.06932824 -8.86720602
-0.00018789 0.00040063 -0.00023625
-2.93297232 -1.08962913 -6.70949294
-0.00040431 0.00068013 0.00028675
7.55545630 -4.41506039 -4.96975774
-0.00013764 0.00056417 -0.00049112
4.99234229 -3.31779534 -3.81086100
0.00044036 0.00013021 -0.00008730
-2.05129407 -8.63507417 12.78095747
-0.00064899 0.00032024 0.00083461
-2.94788992 -9.27843788 15.32274247
-0.00017332 -0.00069120 0.00027008
-12.01756466 -0.03735076 -5.90589475
-0.00076933 0.00030190 0.00082600
-12.89426049 -0.86301623 -8.42386612
0.00105647 0.00012708 -0.00020034
4.38903973 -1.34497363 4.93925673
-0.00001428 0.00013938 0.00011732
3.08666098 -4.10421156 4.57547125
-0.00004018 -0.00018712 -0.00064926
17.80979698 8.24169178 6.06441289
0.00018618 -0.00035615 0.00080465
18.76627102 8.51972860 8.61687166
0.00066645 -0.00013663 -0.00069903
-0.30460221 -5.47773410 -6.12727623
0.00117606 0.00062638 0.00015598
2.03026125 -3.37057937 -6.49867769
-0.00015074 0.00074962 0.00028450
4.99591182 -7.37416011 -5.88036554
0.00100982 -0.00021150 -0.00131289
4.64082262 -10.45967809 -7.31806094
-0.00033448 0.00000575 -0.00036188
4.55626533 -1.64921525 0.53971487
-0.00093155 -0.00018402 -0.00055742
2.79558805 0.06034227 -1.14556058
0.00021117 -0.00009170 -0.00000157
-31.49006602 -8.13131101 7.75206232
0.00033652 -0.00047886 -0.00042712
-30.94777381 -6.79999025 5.12090590
0.00016052 0.00011914 0.00053838
1.60674137 5.73575515 -11.90520833
-0.00060249 -0.00017211 0.00080226
-0.43086295 4.45847925 -13.81089644
-0.00076660 -0.00095079 0.00066029
-2.68836901 -16.11834395 -11.19597321
-0.00029701 -0.00014693 0.00055770
-2.73792404 -13.39765108 -9.91871861
-0.00066570 0.00020106 -0.00138987
1.93897606 1.76910205 6.76177478
-0.00081478 -0.00026326 -0.00008271
3.25471301 0.64707048 9.53310319
0.00000614 0.00099498 -0.00105049
-7.15581940 3.01502902 -2.01793221
0.00031197 -0.00090522 -0.00026891
-9.43042081 2.32014915 0.06962838
0.00032178 0.00014685 0.00076561
2.26460995 -14.77952332 -2.68994389
-0.00047341 -0.00084286 -0.00017436
-0.79462294 -14.30688413 -2.82921697
-0.00004434 -0.00105044 0.00073200
10.04416637 14.03368793 -13.52374433
-0.00011386 -0.00047687 0.00032866
10.12821356 11.45209543 -14.65625118
0.00004831 0.00081567 -0.00027629
11.05766983 9.38402913 -5.73076304
-0.00005346 0.00064778 0.00029723
9.38801530 11.33849671 -3.95648081
0.00063770 0.00034542 0.00048678
-15.39433886 4.95179730 9.78068497
-0.00091962 -0.00049170 0.00065515
-17.62020180 3.22649791 8.40344352
0.00004266 0.00045991 -0.00001325
1.74114305 -2.20725122 11.28193070
0.00041567 0.00003964 0.00061826
3.98638469 -0.98795213 13.05860780
0.00145388 0.00060750 -0.00076690
-4.92793032 -10.57137129 5.00721725
-0.00034225 0.00043291 0.00096704
-2.61669230 -12.15781050 5.39155614
-0.00029505 -0.00060245 -0.00014969
-5.72327001 3.27374316 9.58671554
0.00005457 -0.00065393 0.00049639
-5.51548144 1.56953265 7.23129886
-0.00028824 -0.00036512 -0.00049242
14.10430898 12.18909397 -5.76252867
-0.00088880 -0.00034832 0.00042661
14.04498983 12.25745984 -2.75419585
0.00012217 -0.00023792 -0.00026881
3.65288950 -8.48258207 11.06037313
0.00073375 -0.00102148 0.00003873
3.73575179 -11.41028753 11.64629246
-0.00054488 0.00025343 0.00059270
15.70574729 -7.82549513 18.27066563
0.00006477 -0.00042198 0.00105573
15.97451912 -5.14322534 19.53149861
0.00024474 -0.00110820 -0.00068256
-12.48044372 12.21932104 3.20074670
-0.00032293 0.00029172 0.00016231
-14.02816826 12.86045591 0.75030981
0.00056931 0.00048157 0.00070013
12.38060890 -6.41088631 -14.39083654
-0.00053266 -0.00083873 0.00078167
14.35102476 -6.62288917 -12.21043044
0.00006447 0.00061161 -0.00010737
9.19075220 7.80024471 -10.62267117
0.00046745 -0.00001893 -0.00057744
10.89573089 5.24229590 -10.44012160
-0.00051836 0.00003159 0.00011701
-10.97544948 4.10516939 -3.58553457
-0.00043985 -0.00031012 -0.00068653
-12.80117919 4.22088428 -5.84393352
-0.00067155 -0.00030123 -0.00021300
6.20315566 4.89992353 -1.37598787
-0.00078741 -0.00072847 0.00013017
8.00047208 5.44148214 -3.66702813
0.00035553 -0.00134136 -0.00038366
-5.74359445 -3.09752748 -1.22835232
0.00019847 -0.00079958 -0.00052603
-7.46210666 -0.65648658 -1.27336306
0.00023459 -0.00061344 -0.00011849
-4.90248394 -19.26146370 19.07377802
-0.00057823 0.00052475 0.00077572
-4.79139383 -21.99701135 18.77234020
0.00008790 -0.00068627 0.00012567
7.56718434 11.72865049 -10.44903655
-0.00002235 0.00072796 -0.00021434
7.64594819 10.93101034 -7.74419848
0.00040164 0.00002545 0.00005004
1.01344050 4.17481698 22.20520995
-0.00009063 0.00012008 -0.00063028
-1.46026041 3.04011873 21.37307561
0.00024433 -0.00131260 -0.00036951
21.49283736 -5.33082997 -1.02868637
0.00094900 0.00018939 -0.00071630
22.49764534 -2.73400011 -2.41501756
-0.00112732 0.00091219 -0.00024780
-11.69827825 -21.31048841 -20.00740931
0.00039837 -0.00082809 0.00081987
-9.54364276 -23.63723071 -19.81856071
-0.00002208 -0.00058341 -0.00035566
0.17807229 -14.76174742 8.95519690
-0.00083371 0.00048569 -0.00052446
0.94449859 -12.07953773 7.90764154
0.00053941 0.00091841 0.00063557
4.13773940 2.73972262 1.42160993
0.00040220 0.00003488 -0.00052714
3.30757959 5.37945724 2.04158974
-0.00008526 -0.00057685 0.00054154
-15.87383834 16.99077412 11.53593247
0.00011502 -0.00070266 -0.00035900
-17.91039562 19.01806523 11.15303956
-0.00002715 -0.00044127 0.00010628
2.94912647 -7.80039444 -18.98577192
0.00062029 -0.00030576 0.00033116
0.76192391 -6.87920455 -17.32515560
-0.00017896 -0.00066538 0.00012469
-5.19832622 11.37370470 -3.00852571
0.00070585 0.00027770 -0.00036118
-4.15728109 11.04032775 -0.14675939
0.00048097 0.00010368 0.00023009
5.12690333 4.20116781 13.90668165
-0.00019540 -0.00111751 0.00029391
4.20069967 7.02745563 14.30136253
-0.00058021 -0.00002293 -0.00003228
9.58136576 -3.88037811 -21.19720260
-0.00005217 -0.00016541 0.00034819
9.74113924 -6.71207734 -21.80211683
0.00030035 0.00081285 -0.00109714
-12.77740335 -6.20164485 -9.51996015
0.00031004 -0.00017878 0.00064370
-12.85039631 -9.13204177 -8.75597501
-0.00000571 -0.00094874 0.00007966
-6.64442930 -2.93180964 4.09432863
0.00053585 0.00046024 0.00014377
-8.38504734 -3.34723601 1.90481156
0.00029293 -0.00008018 -0.00073430
7.14131620 0.52358408 -7.06512363
0.00019460 -0.00044973 -0.00017835
4.48749545 1.69617613 -6.05938570
0.00016607 0.00006440 -0.00054808
-6.89949798 18.60345800 15.08595350
-0.00073807 0.00034349 0.00015985
-5.40182444 18.25470974 12.59386059
-0.00094902 0.00117000 0.00000687
-2.10450928 20.63169098 3.02529331
-0.00002465 -0.00017668 0.00022669
-2.84958358 19.77075798 5.69045510
0.00012285 -0.00006618 -0.00062199
-8.77101129 -21.63553619 14.43299407
0.00031320 -0.00050513 0.00053002
-7.87928099 -18.88107289 13.96347552
0.00109016 0.00056254 0.00037347
8.96469862 -4.91764433 7.33000809
-0.00028044 -0.00021753 0.00046147
11.24184866 -3.16514417 7.11601263
-0.00077340 0.00064641 0.00119873