First atomset in PBE400 file s0031/md014.r
-7.48030420 7.45135085 -3.65312540
-0.00008153 0.00005050 0.00043381
5.33545927 -4.01738143 -0.57882259
0.00016439 -0.00015789 0.00002805
12.85576114 -1.06677149 0.59649922
0.00046827 0.00004296 0.00028431
15.93345894 15.76254214 -5.23184742
0.00007882 0.00012700 0.00049087
-10.23960008 4.35591356 10.94791651
-0.00032247 0.00025668 -0.00029878
-19.62667966 -2.25348633 9.20567496
0.00002495 0.00008519 -0.00022092
-13.11067482 9.94501758 -11.04149662
-0.00039398 0.00039028 0.00013518
0.01831808 -6.90659535 18.87451833
-0.00000755 -0.00012990 0.00021334
-4.04500191 -4.24122567 -4.07055154
-0.00009766 0.00023674 0.00003029
14.87545222 6.42832391 3.24573036
0.00015660 0.00002087 0.00029164
2.09760378 1.54031451 -5.20719076
0.00016619 0.00036501 -0.00019993
-1.71442718 6.78216353 1.77011873
-0.00000688 0.00011759 0.00007263
-2.01590350 -0.55472241 12.06487870
0.00030414 -0.00013174 0.00008012
-4.41942643 -12.37857918 1.88137718
0.00024406 0.00005501 0.00022142
7.51206783 3.49682484 -3.36018017
0.00001582 -0.00013925 -0.00005204
20.88357968 3.75107156 6.01528129
0.00004709 0.00013861 -0.00005215
-9.49448126 -8.49214649 0.08887432
-0.00011357 -0.00003833 0.00002751
9.65687738 -4.71874661 1.85193342
-0.00014152 0.00037308 -0.00024685
12.22247395 -0.34957546 12.96605595
0.00009245 0.00018439 -0.00000645
-6.50696540 8.64563885 -16.17570124
-0.00008019 -0.00030073 -0.00045729
16.82577003 26.62016558 -1.09475503
-0.00033382 -0.00027567 -0.00020622
18.12247620 16.84855466 2.66580614
-0.00018630 0.00044834 -0.00006711
12.10823782 -4.54814211 -4.52721809
-0.00025436 -0.00032192 0.00000425
18.91741177 -11.58062119 -3.25666934
0.00010741 0.00018331 -0.00042617
0.53837983 6.82990721 -13.27373495
0.00004679 -0.00049393 -0.00001818
-10.22295165 -10.18906881 -14.06757208
0.00032324 -0.00010576 0.00019677
-1.63451484 -9.03041506 -33.84297219
0.00003422 0.00036258 -0.00021379
-10.59454122 9.69425665 -0.38234137
-0.00016196 -0.00000023 -0.00006743
10.57261564 2.71627049 4.22911760
-0.00008999 -0.00042041 0.00017934
-7.63723807 16.92840348 -16.18543768
-0.00012836 -0.00012531 -0.00010538
8.49659416 21.23798153 6.06874940
0.00017418 0.00014583 0.00020367
-2.68005247 -4.04611724 8.05712945
0.00007301 0.00001035 0.00018125
4.79563153 12.65034477 -12.99922338
-0.00004117 0.00032571 -0.00023410
3.76585305 6.80313153 18.76793974
-0.00014281 0.00006044 0.00003514
-17.82186858 18.52949130 13.95914082
-0.00017321 0.00004724 0.00017931
5.45571334 3.94375832 3.35850312
-0.00005895 -0.00046913 -0.00039262
-17.12660372 -10.90730446 1.71843839
-0.00019001 0.00011133 0.00020393
1.18323057 -2.63791887 -8.23436594
-0.00004287 0.00029154 0.00012944
-1.98392502 -12.31009586 8.13490934
0.00028150 -0.00004957 0.00006518
-6.73713072 1.26691431 9.27738600
-0.00003584 -0.00009927 -0.00012559
-22.44669343 -1.01868025 5.05877198
0.00012019 0.00016080 0.00054074
-14.73647932 -12.00867742 -3.51036929
0.00005837 -0.00016600 0.00012806
-5.77862029 0.14396632 -8.02917327
-0.00032523 -0.00012215 -0.00009920
5.05905692 4.95586076 8.14963004
0.00003663 -0.00011359 0.00001833
9.09777412 -8.63532614 -17.14268270
0.00015807 -0.00024129 0.00012538
6.19865970 1.77280450 12.21285826
0.00034844 0.00022349 0.00021094
11.43518052 5.34550594 -7.16489746
-0.00011617 0.00025407 0.00013114
-2.17707726 4.80744228 18.86450918
0.00003045 0.00004185 -0.00018880
3.34710267 -15.53199555 0.58389476
0.00013958 -0.00043422 -0.00007024
8.64721356 -0.42965403 -7.18901712
-0.00011242 0.00020719 -0.00026598
-2.06581952 1.83605065 23.63827411
0.00004356 -0.00021375 -0.00010776
3.04803726 -23.30378102 23.92919709
-0.00032834 0.00001757 -0.00013230
13.48180364 0.43919817 -4.03383224
-0.00011802 0.00047567 -0.00055399
0.44492792 -11.79055419 -4.91863173
-0.00024972 -0.00032966 0.00026660
1.65875712 -9.60225386 5.07977195
-0.00005456 0.00043320 0.00008237
-10.31600675 -2.46851475 8.57833240
-0.00006439 -0.00035493 -0.00016514
0.58347842 -5.40681693 1.58751826
-0.00011129 -0.00018888 -0.00003491
6.19833815 -13.50991250 14.95459744
-0.00010714 -0.00019072 -0.00023328
-6.66782470 12.59425323 -10.19704111
0.00054563 -0.00012358 0.00010707
17.98056593 -1.88196767 0.34448851
0.00007090 -0.00028772 -0.00000113
-13.88173225 7.49273129 7.23629763
0.00017784 -0.00042573 0.00036874
-22.17602891 16.79923941 9.23899718
-0.00040017 -0.00007746 0.00027451
-1.35446185 -15.03533248 -8.51460848
-0.00024000 -0.00007650 0.00003913
-15.74381810 -6.72120506 -4.28588909
0.00020751 -0.00021775 0.00005597
-8.50308271 7.24896863 -5.35864181
-0.00034929 0.00026265 -0.00018977
-6.05074180 8.65554372 -4.11857356
0.00074015 -0.00066023 0.00053414
3.90367968 -4.93616100 0.29764573
0.00001857 0.00036379 -0.00017428
5.76272556 -5.00231131 -2.11244186
0.00010865 -0.00024208 0.00096735
12.24911834 0.42955035 1.40657182
0.00026838 -0.00016321 -0.00030636
12.33321628 -0.89804626 -1.14613577
0.00024137 -0.00002770 0.00008358
17.21299221 17.28109249 -5.11409758
-0.00014461 -0.00080911 0.00001830
16.35684778 14.73770204 -6.80543239
-0.00034411 0.00094172 -0.00076211
-8.78258187 3.22687972 10.38503241
0.00067840 0.00019402 -0.00004657
-9.50770137 6.05198086 11.06922603
0.00042484 -0.00090998 0.00012524
-18.81360082 -1.00645595 10.27693354
0.00040961 0.00020686 -0.00076765
-20.44347908 -1.38222240 7.72751733
0.00115116 -0.00032380 -0.00109773
-14.84519590 9.76472792 -10.16879330
-0.00005551 -0.00024081 -0.00034694
-12.72417928 11.89308007 -10.96151224
0.00054343 -0.00014448 0.00043329
-1.72117910 -6.30160448 18.70976951
-0.00024403 0.00017740 -0.00119129
0.87982545 -6.05967399 17.48763376
0.00093233 0.00056498 -0.00043154
-3.95221944 -2.75944886 -5.28807264
-0.00045964 -0.00066972 0.00084703
-4.56839967 -3.52028305 -2.42233913
0.00038670 0.00015819 -0.00014564
13.29998230 5.29881025 3.64025030
-0.00097893 -0.00039645 -0.00007918
15.76818480 5.46496147 1.92931747
-0.00060155 0.00001610 0.00062234
0.55864678 2.75154865 -5.27739779
-0.00018257 -0.00054934 0.00075023
3.61074011 2.70537648 -4.88340235
-0.00109587 -0.00050533 0.00017082
-3.05265701 8.02326562 1.94231833
0.00044115 -0.00041410 0.00055161
-1.86185547 6.00106642 3.46694484
-0.00034474 -0.00019482 0.00131982
-1.60763004 1.19581617 11.90391726
0.00006973 -0.00101357 -0.00093338
-0.68534107 -1.46857220 13.09551180
0.00042943 0.00038853 -0.00065646
-4.34786793 -12.00847574 0.03451288
-0.00051263 0.00038875 0.00029277
-6.18860057 -12.51153322 2.22166561
-0.00071238 -0.00070468 -0.00057095
8.73857578 4.12460451 -4.68652814
0.00005402 0.00033044 -0.00089855
6.36092033 5.03010728 -3.26366004
0.00045005 -0.00040166 -0.00059714
22.22439987 2.43204064 5.80122885
-0.00103467 0.00054982 -0.00079974
21.85938933 4.87104764 7.16597526
0.00001642 0.00014667 -0.00021613
-10.00195526 -10.15631139 -0.48966582
0.00031520 -0.00104294 -0.00050346
-11.02081472 -7.44045046 0.00896915
0.00009230 0.00073089 0.00024088
10.64037205 -3.30916123 1.20059676
0.00131498 -0.00024557 -0.00020976
7.95328611 -4.81460135 1.03264093
0.00027305 -0.00012272 -0.00017108
12.44108214 1.36976583 12.22267156
0.00030797 -0.00015949 0.00015779
11.07527775 0.02905592 14.46050841
0.00069433 -0.00070408 0.00082747
-6.93584508 7.39099501 -17.52861221
-0.00053908 0.00025165 -0.00032061
-7.41041838 10.07683693 -16.81244676
-0.00037940 0.00140609 -0.00120836
17.51975535 28.13645493 -1.93913007
-0.00113246 -0.00054213 -0.00115250
18.42012594 25.94225854 -0.29468378
-0.00019108 -0.00011230 0.00024233
16.89501033 16.04387469 1.47363047
0.00039436 -0.00032657 0.00059554
19.75447862 15.94526981 2.54634901
-0.00093485 0.00024741 0.00028467
12.68224341 -2.78293993 -4.75416364
-0.00002585 0.00002948 0.00016744
13.68295862 -5.73223666 -4.74484645
-0.00099670 -0.00031538 -0.00015629
20.71518427 -11.48235368 -3.40709200
-0.00065534 0.00024444 -0.00090037
18.07044589 -10.07798823 -3.83496756
-0.00031462 0.00001409 0.00009726
2.16317865 6.29242019 -13.96422710
0.00057206 0.00012307 -0.00058302
0.29094449 8.53107820 -14.08926029
0.00053441 0.00005948 -0.00052377
-11.72851019 -10.00827523 -15.13061377
0.00003917 -0.00014049 0.00113778
-9.49915426 -8.52069596 -14.68165781
0.00077465 0.00059093 -0.00017102
-0.34037570 -7.84554220 -34.57597069
-0.00053169 -0.00009065 0.00029892
-0.69989258 -9.62315500 -32.33209500
-0.00035840 -0.00052779 -0.00032052
-9.31542796 8.95508820 -1.59089620
0.00034217 -0.00013776 -0.00013002
-10.69351137 8.16501244 0.89435819
-0.00078877 0.00026567 0.00004542
8.90195618 3.42952455 3.77077176
0.00031171 0.00014115 0.00060511
10.35951640 1.19033192 5.19458664
0.00034850 0.00011952 0.00017709
-8.45737902 18.58092106 -15.91599840
-0.00049819 -0.00060284 -0.00023073
-6.71338064 16.87896082 -17.88992785
-0.00050606 0.00061599 0.00046069
6.87700656 21.27110291 6.88863832
-0.00043249 -0.00012754 0.00072942
8.38203610 20.28118668 4.44605066
-0.00017829 -0.00049967 -0.00027183
-2.16351245 -2.44946435 9.06010641
0.00014804 0.00038612 -0.00052803
-4.38385391 -4.25419892 8.49926868
0.00043149 0.00049807 -0.00021761
3.48987400 13.79518321 -13.64713226
0.00039913 -0.00008692 -0.00062550
5.87029474 12.03013751 -14.38366012
0.00070955 0.00171104 -0.00012052
3.31447202 8.15024648 20.03713917
0.00043512 0.00019968 0.00088515
4.61597263 7.89374816 17.45011538
-0.00045369 -0.00028779 0.00010770
-17.19917388 17.33919130 15.29875255
0.00010806 0.00043782 0.00001382
-16.73727583 20.02613760 14.13436125
-0.00000451 0.00000153 -0.00024513
4.70788027 2.70977365 2.16689021
-0.00015065 0.00087100 -0.00028347
5.02677037 5.76614429 2.90820643
-0.00061462 0.00032783 0.00048596
-18.37389681 -10.61478201 3.06067999
0.00000411 -0.00012508 -0.00044440
-15.57837025 -11.07778628 2.66362676
-0.00047445 0.00003197 -0.00075956
1.78111340 -1.10425651 -7.16148862
0.00029032 0.00024042 -0.00140051
2.74722521 -3.42446187 -8.87423039
-0.00117219 0.00146804 0.00077065
-2.76292639 -11.48940820 9.53401611
0.00026883 0.00025752 -0.00040667
-3.46100019 -13.41834656 7.64914083
-0.00069300 -0.00016661 0.00042201
-7.92046522 0.12084177 8.27572975
-0.00025088 -0.00044174 -0.00137628
-5.60537859 2.20286803 7.99368509
-0.00058026 -0.00026009 -0.00064258
-21.92905514 -0.44114979 3.21206650
-0.00057214 0.00052382 -0.00011302
-23.86359121 -2.21943031 4.67937169
0.00082722 -0.00041402 -0.00009276
-13.33925196 -13.03904475 -3.02952369
0.00092229 0.00030573 0.00088257
-15.71658514 -11.80848280 -2.00006982
0.00023090 0.00044072 0.00003606
-7.59430260 -0.16562539 -8.24544489
0.00010166 -0.00088681 0.00060790
-4.78093154 -0.24884955 -9.59633514
-0.00071452 0.00046119 0.00015776
6.48166081 6.16592583 8.22686734
-0.00033669 0.00003604 -0.00040970
4.92086382 4.12669237 6.48609787
-0.00004729 -0.00082598 -0.00009883
9.21814193 -7.00375317 -16.30581982
-0.00068887 0.00021752 -0.00083860
10.13518696 -8.60574728 -18.77093679
-0.00009899 -0.00016116 -0.00025110
5.20053335 2.36734653 13.53803172
0.00025736 -0.00051127 0.00072998
5.92426357 3.12667664 10.90269273
0.00050070 0.00051653 -0.00000026
12.76331880 4.48469730 -8.07717404
0.00126155 -0.00002296 0.00029186
11.01397759 6.51168532 -8.63767509
0.00073707 0.00114663 0.00022226
-1.76670130 6.03707836 17.60079843
0.00056570 0.00067936 0.00037712
-3.75765576 3.87828645 18.45554845
0.00012754 -0.00017490 0.00000298
4.15384388 -13.93276009 0.89498334
0.00000521 0.00016750 0.00056360
1.58085661 -15.62233104 1.36532074
-0.00110308 -0.00053495 -0.00050128
8.09964032 -0.26881740 -5.41239606
0.00002220 0.00095344 -0.00054354
8.17275526 1.00722274 -8.25178655
-0.00038693 -0.00033465 -0.00044927
-1.62892019 3.59061468 23.88302378
0.00021874 -0.00050714 -0.00081336
-2.74076682 1.02230711 25.15136012
-0.00041736 -0.00003922 -0.00066394
2.14510513 -23.02146879 22.27883435
0.00013542 0.00000311 -0.00053372
4.25129062 -24.89005585 23.56789853
0.00017821 0.00024532 -0.00046044
12.37545537 1.81735910 -4.70551085
0.00178126 0.00074139 -0.00081205
14.95059017 1.31296887 -3.29824292
-0.00054675 0.00009989 0.00084717
-0.01642710 -12.85737678 -6.42527567
-0.00062336 0.00011964 0.00180939
0.77862375 -10.04374102 -5.38729898
0.00108719 0.00023580 0.00021378
0.01513692 -10.30548453 5.59203608
0.00088495 0.00114288 0.00030644
1.72305351 -8.20839787 6.30864790
0.00011106 0.00039116 0.00035562
-12.01340570 -2.54308858 7.68156882
-0.00023394 -0.00099517 0.00016142
-10.62159517 -2.04923646 10.46945733
-0.00081538 0.00025985 0.00015706
0.80566612 -6.84186046 2.58268482
-0.00007208 0.00099096 0.00057994
0.44321193 -6.16168673 -0.06879311
0.00015672 -0.00022848 0.00011661
6.62415889 -12.36032541 16.27398174
0.00101817 0.00067464 -0.00029783
5.43986830 -12.34270208 13.66675493
-0.00056217 -0.00018274 0.00058773
-8.26008113 12.63153776 -11.27708449
-0.00036741 0.00075487 -0.00007850
-5.67400247 14.14895913 -10.63094745
0.00024585 0.00077499 0.00041336
16.15204087 -1.82630704 0.09384302
0.00068650 0.00048389 -0.00021275
18.29239148 -3.05274115 1.67032939
0.00066194 0.00022889 0.00074918
-13.30002473 8.43740904 8.69169558
0.00026065 -0.00099388 0.00054129
-13.31816082 5.72647001 7.72101106
0.00025732 -0.00017871 -0.00040044
-23.79961672 17.68729139 9.13011740
0.00041549 -0.00110810 0.00140696
-20.90064270 18.13508603 9.86311614
-0.00000795 -0.00057640 -0.00073206
-0.80984700 -16.21044087 -9.93628023
0.00111694 0.00106825 0.00021912
-2.90535951 -14.27499626 -8.96001184
-0.00016147 -0.00100522 0.00021315
-14.03889003 -5.90321379 -4.67376693
0.00071755 0.00074443 -0.00105000
-15.30333329 -8.45178045 -3.93458322
0.00025239 -0.00065423 -0.00084868