First atomset in PBE400 file s0031/md027.r
-8.44987134 8.19445176 -5.36750416
0.00012021 -0.00040453 -0.00000758
2.95400096 -8.74742788 -1.61663353
0.00018173 0.00004338 -0.00010879
9.61776937 -1.58224708 -1.73874620
-0.00043547 0.00005459 -0.00004879
19.97460920 16.03186942 -5.04054499
0.00006631 -0.00044762 -0.00002318
-10.46496582 6.05257849 11.32692296
-0.00021993 -0.00033165 0.00014627
-16.56060782 -0.46792381 7.24688415
-0.00008577 0.00005522 0.00007131
-9.25043872 11.21775461 -9.72632394
-0.00029802 0.00008599 0.00005933
6.09332967 -12.35505836 18.50892552
0.00009051 0.00001838 0.00020744
-0.92724274 -0.43619548 -5.56189516
0.00001363 0.00011847 -0.00023547
13.83197171 -0.41732512 2.56843154
0.00027915 -0.00001088 0.00034270
2.64714751 -4.77419816 -4.74143958
-0.00005542 0.00039485 -0.00023561
-8.20471789 9.83940114 -0.31636910
0.00009481 0.00008389 -0.00024504
-1.54441235 5.37488910 14.12818082
-0.00010049 0.00032339 0.00030240
-13.44295543 -15.10094453 0.21758556
0.00024625 0.00002041 0.00019145
6.40743932 4.48081533 -8.60257273
0.00011268 0.00001242 0.00010989
18.39147974 9.22204483 6.34086134
0.00024581 0.00002392 0.00038082
-12.32528300 -8.66792033 -1.14346926
-0.00017216 0.00001179 -0.00013894
9.35502024 -7.95828738 3.58742347
0.00010120 0.00004334 0.00018544
11.96739987 1.57505311 9.31725935
0.00013506 -0.00036295 -0.00026425
-13.51739174 3.67738556 -20.11112520
-0.00008618 -0.00000580 0.00027132
16.88739162 24.45658009 -1.28528725
0.00003909 -0.00005042 0.00005075
15.70386445 19.06569613 6.16254679
-0.00022382 0.00003290 0.00016745
14.46118775 -3.80567809 -3.95211373
0.00001334 0.00011280 -0.00046587
17.71505330 -6.35790473 -0.06844181
0.00031482 0.00010788 -0.00008891
-0.83377569 7.13066054 -14.72022270
-0.00007096 -0.00005393 0.00054830
-5.01647636 -11.64471277 -12.26607595
-0.00006018 -0.00006140 0.00001901
4.12809965 -5.80038880 -33.58837509
-0.00003746 -0.00009006 0.00003764
-15.88352242 5.89411316 -3.87536440
0.00004876 0.00006761 -0.00010795
6.99522325 -3.32843353 3.15295725
-0.00057274 -0.00021751 -0.00011595
-4.14561985 16.63936469 -13.49061904
-0.00011526 -0.00009730 -0.00003658
15.22620786 21.47828100 10.72832542
0.00028878 0.00013408 -0.00030687
-3.82362788 -0.41296560 7.86784407
-0.00036150 -0.00009309 -0.00023252
8.88671950 18.88151604 -11.95973028
0.00025843 -0.00004722 -0.00009039
6.18606847 2.63017575 23.18622099
-0.00006517 0.00007413 0.00033006
-16.16063244 20.47188818 17.86806086
0.00027173 -0.00013010 0.00014007
1.78373529 -0.88771115 1.22895166
-0.00036929 0.00016328 0.00026791
-17.43932470 -11.93668418 6.25906532
0.00036409 -0.00014538 0.00036611
3.04960538 -1.19448107 -13.39833326
-0.00007204 0.00011649 -0.00058899
-0.71531389 -10.47095076 2.05360491
0.00004419 -0.00013742 0.00013331
-7.87567196 4.32510728 5.98046650
0.00012396 0.00034482 -0.00000065
-24.76715319 2.02396268 3.99396818
-0.00029779 -0.00049482 -0.00019785
-14.02412938 -8.00065399 -6.22540882
-0.00000328 0.00008730 0.00019322
-5.14643176 1.40547806 -8.35533764
-0.00010146 -0.00015121 -0.00020378
6.76322693 6.19437331 6.77302669
-0.00007405 -0.00003319 0.00001769
13.57415658 -9.33830105 -17.14629683
-0.00011841 -0.00025354 0.00042864
2.23499564 1.76584709 14.02180499
-0.00027132 0.00015922 -0.00024659
5.76533266 8.71269665 -12.18061276
0.00001996 0.00002950 -0.00011748
-0.05744730 5.18214201 21.96066955
0.00011736 -0.00003033 -0.00000177
2.50128649 -18.36901705 4.83207067
-0.00010100 0.00012819 -0.00019844
10.29289821 0.96023854 -7.89877787
0.00024410 -0.00001223 0.00009293
-6.93390887 5.21941812 24.45079014
0.00002233 -0.00009686 0.00005437
2.57741057 -29.19534757 25.73476517
-0.00000105 0.00018749 0.00034506
14.32428260 3.10226303 -6.36328116
-0.00007376 0.00007369 0.00014625
-2.44944794 -12.03352053 -7.25527042
0.00015200 0.00007189 -0.00001154
0.84807385 -11.21063576 8.22559920
-0.00003149 0.00025231 0.00021312
-5.07239335 -3.88399321 13.96795868
0.00028628 0.00015741 -0.00002405
-5.74929482 -10.60701527 2.51458097
-0.00000554 -0.00001282 0.00018883
2.81772811 -14.51929059 24.35989249
-0.00016412 0.00021969 0.00013658
2.52951334 11.97731192 -8.63242540
-0.00002824 0.00028276 -0.00023153
20.59263414 -2.27862590 -1.06789811
0.00009359 -0.00000821 -0.00017865
-12.30646036 10.55623958 9.19003375
0.00014806 -0.00002305 0.00027844
-23.61045055 18.88546035 7.24177783
-0.00019616 -0.00012221 -0.00017347
-3.49039253 -16.13388497 -4.91291091
-0.00034976 0.00007847 -0.00004136
-10.57244246 -7.13777469 -9.98824802
0.00023527 -0.00001381 0.00018126
-8.72514248 9.26369076 -6.99695790
0.00023378 0.00019452 0.00027297
-6.52711863 7.86900161 -5.26752537
0.00014678 -0.00002983 -0.00046856
2.91602342 -7.12395621 -2.48952684
0.00023731 -0.00006674 0.00085198
4.09529803 -9.99701180 -2.56770489
-0.00013944 -0.00040093 0.00059363
9.26061645 -2.19720182 -0.04292729
-0.00019259 0.00014624 -0.00008048
8.59776805 0.15279694 -1.61430444
-0.00054667 0.00007013 0.00082806
19.29157084 16.73000229 -3.49440343
-0.00075901 0.00038711 -0.00032519
19.45282443 17.44541918 -6.26342000
0.00022738 -0.00042258 -0.00048192
-10.30140655 6.44817697 13.17026680
-0.00014257 0.00022890 -0.00066317
-11.32652403 7.59675267 10.61186269
-0.00069205 -0.00118291 0.00011729
-18.22643268 -0.87373484 8.40906888
0.00132000 -0.00016595 0.00065997
-17.02158156 1.18034182 6.31605229
-0.00054150 0.00066342 -0.00061312
-9.81947401 12.98013026 -9.94238861
-0.00075358 0.00092815 0.00122674
-7.51970519 11.45065919 -10.57176230
0.00040546 -0.00021289 0.00055429
6.56521893 -14.11823597 19.21959782
-0.00003405 0.00030038 -0.00105806
4.94139098 -12.38075402 16.99604437
0.00017296 -0.00003822 -0.00081648
-2.31441332 0.52263120 -6.18735330
0.00017830 0.00044080 -0.00004974
-1.74743216 -1.38653798 -4.09486420
0.00010652 -0.00025469 0.00027236
14.26667979 -2.08376973 3.37190179
0.00013295 -0.00169633 0.00019651
15.02798110 -0.54919742 1.00634335
-0.00055701 -0.00019162 -0.00010555
1.39279248 -3.41343722 -4.67710970
-0.00109134 0.00053842 0.00033376
4.22195877 -3.74241110 -5.24658917
0.00008696 0.00091425 -0.00004457
-7.04035177 11.17457530 0.47728535
0.00036552 -0.00041854 0.00050250
-8.02713584 9.58755504 -2.05403790
-0.00027921 0.00030304 -0.00029313
-1.67561204 6.56426913 12.69064383
-0.00069181 -0.00029560 -0.00003125
-0.18644288 4.11163596 13.71340348
-0.00004692 0.00025487 -0.00088158
-11.90047682 -14.16363594 0.11823852
0.00014288 -0.00004693 0.00058107
-13.40516982 -16.31913617 1.53455852
0.00053687 0.00014866 -0.00047656
6.85945249 5.45730858 -7.16747734
-0.00007542 0.00022804 -0.00041846
7.65481205 3.06714451 -8.39698022
0.00055982 0.00027458 0.00050126
20.15994530 9.17509560 6.69363633
-0.00017496 0.00024745 -0.00007052
17.93171304 10.66072306 5.11431178
0.00012724 -0.00050297 0.00046226
-11.34662028 -10.17563404 -1.40201598
0.00005098 -0.00055630 0.00043907
-13.04558801 -8.71046303 0.65447482
0.00033938 -0.00054845 0.00007920
8.89584951 -6.14055413 3.45927543
0.00038088 -0.00017946 -0.00038645
10.57423212 -8.02985040 4.92344281
-0.00033392 0.00079775 0.00065781
10.51531528 1.31293419 8.19439648
-0.00115056 -0.00068505 0.00016863
12.23270656 3.37390537 9.94147419
-0.00032185 -0.00041606 0.00013387
-11.77919266 2.84494437 -20.02056500
-0.00075848 -0.00038214 -0.00129532
-13.90234268 4.63553392 -18.51842322
-0.00029775 0.00020929 -0.00101430
16.03873232 24.63605059 -2.90981459
-0.00021913 -0.00037781 0.00014431
16.45917827 26.06390221 -0.55324352
-0.00007736 -0.00064598 0.00129738
14.59260483 17.57976241 6.15109805
0.00066588 -0.00098084 0.00037180
17.01354956 18.05870370 7.06123898
0.00081666 0.00054315 0.00014690
13.32540649 -3.08024224 -2.77237261
-0.00100121 -0.00013458 -0.00063084
13.52796310 -5.25353888 -4.85791453
0.00101799 -0.00069026 0.00029004
16.41158188 -5.81535068 -1.34994764
-0.00061456 0.00056869 0.00060400
18.95330994 -5.05226088 0.35459474
-0.00058438 -0.00018046 -0.00052802
0.88593856 6.29239240 -15.11770037
-0.00005957 0.00026851 -0.00015177
-0.26702842 8.83168926 -14.65948507
0.00015684 0.00038128 -0.00044331
-4.43072989 -9.86987514 -12.49669647
0.00098505 -0.00046510 0.00067629
-5.01603828 -12.60479141 -13.85515839
-0.00108214 0.00015947 -0.00040843
5.77702652 -5.66295225 -34.42866846
-0.00088219 0.00042687 -0.00015175
4.06025575 -4.99334348 -31.95502144
-0.00010606 -0.00019021 0.00016670
-14.62743155 6.34827897 -2.68690978
-0.00081674 0.00011132 0.00027876
-16.85718711 4.68892973 -2.69732343
-0.00061462 0.00032221 0.00010284
6.83714286 -2.09571557 4.51527915
0.00007179 -0.00054412 -0.00016445
5.46742567 -4.23561237 3.06802072
0.00009677 -0.00008622 0.00069734
-3.71791882 17.76539371 -11.96947515
-0.00008132 -0.00042798 -0.00059444
-2.50322245 16.74745065 -14.57002491
0.00085258 -0.00003890 -0.00047225
14.06074987 22.97539008 10.24067053
-0.00029689 0.00085247 -0.00102356
15.32905796 20.43887796 9.15777135
-0.00028384 0.00031534 -0.00019170
-4.39010378 -0.15710145 9.61780952
0.00003346 0.00045387 -0.00045640
-5.23457685 -0.08225946 6.77048038
0.00034119 -0.00023436 -0.00008555
10.27017825 17.63424170 -12.16213263
0.00070377 -0.00021763 -0.00013083
9.64388634 20.42357926 -12.59655802
-0.00035668 0.00022120 -0.00008451
4.63273230 1.79983100 23.69757661
0.00104320 0.00016306 -0.00024137
7.38144845 2.86688758 24.62978091
-0.00003551 0.00041443 -0.00126177
-15.18961618 20.73193764 19.60558511
-0.00025359 -0.00012601 0.00080928
-15.78779653 18.66870384 17.46220904
0.00070694 -0.00033321 0.00004428
2.61890718 -2.55301349 1.86068014
-0.00072335 0.00072258 -0.00055187
0.86820119 -0.28572201 2.60117087
-0.00008345 -0.00029746 -0.00028856
-17.32225452 -13.61234681 5.44393156
0.00021453 0.00002451 -0.00043652
-16.44964278 -10.69159593 5.30420847
0.00113098 0.00001516 -0.00025883
2.61071408 0.35508519 -12.25154025
-0.00017279 -0.00046537 -0.00020665
3.33597940 -2.56581689 -12.17947637
-0.00026361 0.00029321 0.00022750
-0.15969510 -9.65245710 0.57619832
-0.00045698 0.00001229 -0.00097822
0.38378913 -11.96310588 2.08889315
0.00052451 -0.00093219 -0.00052847
-7.26258130 5.92822641 6.75693174
0.00013815 0.00040920 -0.00069536
-9.31828955 3.63297192 7.04011355
0.00024250 -0.00084184 -0.00074580
-25.16805733 3.26540000 2.61371466
0.00011047 -0.00071899 0.00038501
-26.28036006 1.94767528 4.83632198
-0.00035214 0.00043481 0.00004046
-13.67616413 -8.17650047 -4.19658991
0.00040368 -0.00066598 0.00013449
-14.36164147 -9.86055865 -6.48661222
-0.00037152 0.00012384 -0.00033562
-7.04896352 1.92244217 -7.88986202
0.00011995 0.00068143 0.00052534
-4.59895188 3.03169757 -8.94041118
0.00123977 -0.00048051 0.00027422
6.84403941 7.23685043 8.21212636
-0.00006783 0.00037963 0.00006833
5.02108402 5.77443664 6.18326083
0.00035786 0.00024141 0.00001730
12.90722057 -10.64093470 -15.89686237
0.00020038 0.00004647 -0.00097625
14.25482292 -10.04865934 -18.69221952
0.00081705 -0.00021942 0.00086079
3.83506767 2.60730306 14.66016385
-0.00065029 0.00031872 -0.00068637
1.49537897 0.81349309 15.43154725
0.00023349 -0.00042542 -0.00076920
4.29140798 9.62018650 -11.50781619
0.00101671 -0.00005631 0.00018383
5.88556831 7.05010554 -11.26943190
-0.00009056 0.00015417 0.00133154
-1.57215375 5.66585157 20.83086926
0.00011638 -0.00070132 -0.00064078
0.38179350 3.48723207 21.36564370
0.00058523 -0.00017767 -0.00124548
2.48789104 -17.11417787 3.27886681
0.00114018 0.00033549 -0.00104192
1.10628885 -19.52629416 4.37288007
0.00031218 -0.00097996 -0.00071674
9.19826469 -0.50117800 -7.22540110
0.00009103 -0.00115887 -0.00037949
10.77374245 0.86506572 -9.62294205
0.00084491 -0.00026302 -0.00003136
-7.61489643 6.98366936 24.01883599
-0.00020953 0.00070571 0.00023867
-7.31478455 4.99594619 26.16314822
-0.00036919 0.00074413 -0.00047896
2.60320155 -30.76541022 24.77446307
0.00022875 0.00005537 -0.00065789
1.20579017 -29.52772959 26.98929094
-0.00004466 0.00067497 0.00064383
12.65178011 2.32261341 -6.48000733
0.00063325 0.00042724 -0.00021526
14.07188878 5.01803008 -5.87034537
-0.00088232 -0.00050310 -0.00018499
-3.00037522 -10.24221423 -6.69071032
0.00014207 0.00025490 0.00022898
-2.59782218 -12.23981308 -9.04406330
-0.00038434 -0.00052399 -0.00014541
2.51390335 -11.06850952 7.09775761
-0.00119647 -0.00060603 -0.00012192
0.68242505 -10.01117543 9.60487437
0.00019226 0.00021459 0.00125721
-6.63375324 -3.27709114 13.07635805
-0.00015722 0.00052709 0.00024320
-4.15910122 -2.43723823 14.70566699
0.00082318 -0.00011872 -0.00076894
-3.92166268 -10.52690694 2.53425972
0.00022269 0.00010663 0.00019139
-6.19049965 -8.94159283 1.87962910
0.00054590 -0.00042630 -0.00100027
4.16800084 -13.70466032 23.32001884
0.00073487 -0.00037355 0.00038614
2.01628859 -15.77873189 23.09682956
-0.00002060 0.00019399 0.00019869
2.65977054 13.78428309 -8.86897127
-0.00073644 -0.00008167 -0.00040164
0.98768570 11.46913048 -7.80426830
-0.00077216 0.00021014 0.00092098
19.48457325 -0.80750238 -1.08886238
0.00028633 0.00026219 -0.00040198
22.25482669 -1.76671169 -0.32280001
0.00003793 0.00030560 0.00004113
-11.09099269 10.61992598 10.49142410
0.00035813 -0.00043781 -0.00037551
-14.05478174 10.32820015 10.17418566
0.00041481 0.00009208 -0.00054867
-24.97435648 20.18543240 7.33503097
-0.00034618 0.00061568 -0.00038555
-22.30493324 19.48143675 8.34692600
0.00000419 0.00076256 -0.00055562
-2.96108726 -17.19236409 -6.54451818
0.00033627 0.00092193 -0.00093222
-2.54962008 -14.57037788 -5.33994400
0.00020944 0.00021815 -0.00006437
-9.68631219 -5.62682607 -10.11818537
-0.00100899 0.00079338 -0.00014148
-11.72100180 -7.07897632 -8.55284141
0.00159457 -0.00077981 -0.00097343