First atomset in PBE400 file s0010/md012.r
-16.09898292 -0.57281056 -0.01975563
-0.00018084 -0.00007830 0.00002502
27.05692299 -4.72137978 -4.22998617
0.00007609 -0.00011752 0.00013029
7.15427426 -4.55448896 11.61766663
-0.00011324 -0.00018916 -0.00007244
-5.83135166 17.13013169 -14.92520319
0.00018556 -0.00008857 0.00031309
-0.52751782 6.31825687 2.64905384
-0.00010915 0.00005947 0.00003038
-8.76558581 10.24598464 0.18262626
-0.00014191 0.00006702 0.00001609
-3.90211078 7.77391028 6.23355580
-0.00036273 0.00034435 -0.00012656
-8.58276974 8.48162650 4.48569953
-0.00027078 0.00005373 0.00021040
0.50351777 -2.39749708 -0.94203797
-0.00014841 0.00010482 -0.00020457
-6.68266743 -0.87120405 21.66743210
-0.00004081 -0.00000241 -0.00001849
2.89856992 2.86208594 9.28992161
0.00011461 0.00012396 -0.00019077
-8.14449344 -9.91428257 11.68713948
-0.00012733 0.00046974 -0.00008087
-2.45994614 -6.41880187 0.01675265
-0.00021092 0.00034147 -0.00025129
-21.58434726 -6.26865296 -17.27307059
-0.00011006 -0.00022904 0.00016729
-22.61500848 -1.36750686 9.98896634
-0.00026941 0.00032874 -0.00035951
6.01372016 7.57605868 0.42874789
-0.00007055 -0.00021995 0.00013933
-2.78444641 -1.71072206 -5.62338029
-0.00017432 0.00043476 -0.00022433
12.80111440 -3.68487034 0.63172697
-0.00031950 0.00025051 -0.00023117
2.29029227 14.20719702 -12.99636707
-0.00026065 -0.00009043 0.00002643
-2.42328666 2.91538061 -3.38739482
0.00022996 -0.00009961 0.00037826
13.61377141 3.80821876 2.51099191
0.00017652 -0.00006773 0.00029079
13.23585071 -4.47468474 5.75011143
0.00018358 0.00030782 -0.00016496
10.89206559 -4.69827025 -6.92586898
-0.00000641 -0.00007206 -0.00006139
7.69707135 -1.58408122 -4.85020526
0.00019338 -0.00016616 -0.00031022
4.67868308 11.51947196 3.50033351
0.00004501 -0.00013402 0.00005332
-9.53318204 -9.29173723 -20.34177259
0.00009865 0.00017686 -0.00001682
3.39322069 -20.65773848 -0.99343773
0.00016251 0.00034516 0.00026240
-4.44522229 10.27393367 -5.83542015
0.00000472 -0.00011732 0.00019347
-12.56741054 11.44802763 11.73961826
-0.00028054 -0.00017550 0.00015679
10.16106095 6.60156605 -8.34825374
-0.00028921 -0.00008545 0.00036941
-15.04681206 3.36312387 3.42459651
0.00009254 -0.00007875 -0.00040243
8.54278733 -9.21703687 1.53777528
0.00001647 -0.00002305 0.00018369
19.44442159 1.06898216 -14.32136494
0.00005191 0.00003222 0.00010637
4.08334621 -9.45302596 17.04608694
-0.00008003 -0.00008981 -0.00009047
8.04649871 2.60474287 8.23938405
0.00005298 -0.00024354 -0.00013896
-12.33192090 8.80701519 -15.67999028
-0.00024727 0.00000695 0.00023839
4.93235116 7.06704124 -8.06178516
0.00023166 0.00007107 -0.00017807
11.67565681 3.02654227 12.05564480
0.00021639 0.00002403 0.00007186
-7.03804022 5.09928488 -12.50944037
0.00007507 0.00009026 0.00021233
-7.94214404 4.38480303 -2.64251311
-0.00005193 0.00025102 0.00010605
-0.65090679 -9.52154996 -8.93496334
-0.00030053 -0.00050975 0.00007353
5.66621743 11.11642428 8.52224053
0.00012099 -0.00016224 -0.00003377
-13.10304721 -12.19755288 -5.41645347
-0.00003461 0.00021481 -0.00018871
15.02835663 7.72778275 -6.06238799
0.00025049 0.00013045 0.00060345
-0.28827016 -10.83510332 2.43386561
-0.00018178 0.00015687 0.00014849
6.40707008 -4.59935517 2.76216534
0.00031752 -0.00042524 -0.00025731
13.37842210 -2.29818859 -11.75582320
-0.00025348 0.00004388 0.00054623
-1.00070458 -14.94035090 -9.82522093
0.00008657 -0.00040590 -0.00014898
-2.60334020 20.03526848 4.52468433
-0.00018496 -0.00021099 0.00003523
0.46175365 24.15067587 4.40654764
0.00023010 0.00001541 0.00015025
-5.68882006 -2.71626384 -10.16925188
-0.00008477 0.00010743 -0.00000300
-5.16252766 -6.79213431 19.45229295
0.00023783 -0.00013927 -0.00016554
4.57055630 -13.33014759 -3.69339114
0.00025034 0.00033189 -0.00052396
3.36000702 -15.84629760 -12.71304142
-0.00021169 -0.00005558 -0.00012209
-10.85386873 -7.63580218 -3.30424339
-0.00011380 -0.00020409 0.00016735
1.79894367 -1.82106504 15.30684896
0.00003693 -0.00017173 0.00044761
-1.64081066 3.82239178 15.33617761
0.00035493 0.00007960 -0.00005025
8.18900418 -3.09465225 7.04016729
0.00023220 0.00017294 0.00010559
-12.93822464 7.87100305 -1.78709125
-0.00008384 -0.00038344 0.00003118
8.18291166 -8.76184290 -8.95877802
0.00020862 0.00040622 -0.00015319
23.07187678 -13.10408593 -2.86376329
0.00003178 0.00008621 -0.00034735
-2.69691862 12.55460391 7.89219487
0.00021156 -0.00048010 -0.00025146
-7.08590725 0.01951126 4.84708158
0.00004988 0.00003468 -0.00001044
4.41710800 2.17294744 -6.24061412
-0.00021531 0.00023501 0.00023130
-17.70440269 0.42565482 -0.19918825
-0.00029698 -0.00048517 0.00016924
-16.63261772 -1.79437449 1.40752781
-0.00056580 0.00106382 -0.00101557
27.50786751 -6.49011625 -4.75938277
0.00029235 0.00023395 -0.00144234
26.60490755 -3.87893073 -5.87059340
0.00114181 0.00033985 -0.00048748
5.34627546 -4.84737408 11.79993784
0.00051848 0.00117612 0.00085712
7.97997600 -6.07105779 12.25379158
0.00015262 0.00105409 -0.00053329
-4.54126174 18.00103735 -16.06862119
-0.00030946 -0.00078909 0.00013053
-7.37178327 17.66449468 -15.88640952
0.00015151 -0.00003331 -0.00019051
-1.71698266 6.00295452 1.30500126
-0.00049062 0.00044867 0.00057589
-1.75777363 6.53910166 4.09142779
0.00000177 0.00041414 -0.00008053
-7.70260602 10.67840888 -1.28990816
-0.00144634 0.00099691 -0.00079263
-9.51294370 11.87917237 0.85477186
0.00002735 -0.00097900 -0.00001012
-4.63006304 7.00287997 7.94618135
0.00051273 0.00021021 0.00067819
-3.31048081 9.57189546 6.64519621
0.00028879 -0.00016453 0.00038812
-7.93193361 9.21205545 2.95271514
-0.00124947 0.00064145 -0.00012144
-7.15581797 8.09771527 5.58957003
0.00059707 -0.00041561 -0.00045073
1.60849382 -2.91462670 -2.47558652
-0.00041079 -0.00011358 0.00086665
0.16139708 -0.51692374 -1.10922454
-0.00010789 0.00045609 -0.00023357
-8.16193718 -1.56364813 22.60766325
0.00036199 0.00033748 0.00047055
-5.72098307 0.28799754 22.73429434
-0.00110150 -0.00007518 0.00084327
4.81001035 2.97376830 8.77945959
0.00014607 -0.00076684 0.00031154
2.39201852 1.09079072 9.52956693
0.00035875 -0.00089457 -0.00008287
-7.44936202 -9.87402391 9.96536389
-0.00000650 0.00051665 -0.00012394
-8.05679233 -8.18291253 12.14191022
0.00061011 0.00062422 0.00029994
-1.67938519 -8.07186604 0.42634680
0.00007713 -0.00050555 -0.00038855
-1.27181320 -4.95019569 -0.45582775
0.00019865 -0.00034223 -0.00013503
-21.88699627 -7.91684874 -17.89520470
-0.00056455 0.00021843 0.00023261
-23.29447345 -5.51591179 -17.29189125
-0.00015836 -0.00001526 -0.00098152
-24.24191264 -0.59255209 9.93342207
0.00007740 -0.00022361 -0.00037948
-22.36431154 -1.72416268 11.88376844
0.00038474 -0.00018710 0.00070048
7.87393002 8.11217279 -0.14572291
0.00047153 0.00052281 -0.00063941
5.37851196 8.92574182 1.45257949
0.00014086 -0.00035021 -0.00036853
-3.72807747 -3.03006764 -4.60636396
0.00094380 -0.00045788 -0.00000044
-2.21714481 -0.49593716 -4.38243866
0.00168660 0.00026704 0.00121592
13.10644931 -4.97611615 -0.78754790
0.00012252 -0.00060158 -0.00073651
11.26117522 -2.79492901 0.49514790
0.00038224 0.00016961 0.00104380
3.84361146 13.22774522 -13.31648830
-0.00002734 0.00018647 0.00029923
2.19587587 15.44140402 -14.48346584
0.00013166 -0.00022247 -0.00074342
-0.93155862 3.13180780 -2.22243759
0.00013031 0.00044473 0.00039008
-1.68626773 3.10255493 -5.10646533
-0.00007309 0.00004553 -0.00104599
14.47556585 5.49763955 2.74912184
-0.00086106 0.00029690 0.00004509
11.76226867 4.24596157 2.49345416
-0.00055989 0.00015040 -0.00086010
12.88109125 -4.97797913 3.95809199
-0.00054481 -0.00017694 -0.00062908
14.13872865 -2.77882803 5.74362432
0.00069532 -0.00019574 0.00096605
9.42245474 -5.80769614 -7.52033797
-0.00056693 -0.00049078 0.00104002
10.17150630 -3.28197025 -6.13610275
0.00070586 -0.00040865 -0.00037167
7.88175017 -1.22176394 -3.02523711
0.00011282 -0.00095584 -0.00060869
6.24076469 -2.77924562 -4.35114075
-0.00002450 -0.00023642 0.00005581
5.68647452 13.14247679 2.97224180
0.00073545 0.00034660 -0.00030962
5.04700416 11.07903625 5.31763278
-0.00076761 -0.00024887 -0.00036324
-11.30273352 -9.26574276 -20.85097741
0.00035149 0.00035333 -0.00048573
-8.72863574 -7.64259650 -20.65599460
-0.00073435 -0.00015178 0.00008442
3.70453824 -20.04744459 -2.80360420
-0.00017709 0.00055850 -0.00087817
4.10572054 -19.16484237 -0.13071518
-0.00005793 0.00019335 0.00024097
-4.15137714 9.53743608 -7.63233878
0.00037305 -0.00067661 0.00044712
-6.42423688 10.09720033 -5.65950548
0.00067440 -0.00025591 -0.00077196
-11.03531993 12.51014777 11.73787113
-0.00061724 0.00005531 -0.00039097
-12.38770587 10.59626481 10.14899545
-0.00067983 -0.00084224 -0.00044086
10.87894903 5.00137590 -9.13198218
0.00063452 0.00031138 0.00051525
10.71397776 7.77670341 -9.63634602
0.00000200 0.00027772 -0.00030640
-16.07916409 4.73340725 2.64014533
-0.00139701 0.00065772 0.00006884
-15.38866907 1.95010554 2.26315204
-0.00073547 0.00050596 -0.00071671
8.29677753 -9.69328867 -0.16453379
-0.00034330 -0.00053001 -0.00050762
8.07146850 -7.47404196 1.59509374
0.00085632 0.00051740 -0.00018858
18.58752358 2.44295518 -13.34177933
0.00025544 -0.00023560 -0.00098430
18.01179499 0.74559777 -15.37329775
-0.00003546 -0.00130961 -0.00044964
4.34345045 -11.06501966 18.11934748
-0.00054847 -0.00021772 -0.00039531
2.23032310 -9.79337971 16.41245477
-0.00060374 -0.00016582 0.00058576
7.45383905 2.95083578 6.40145840
0.00070803 0.00037016 0.00024083
7.79640188 0.85744050 7.98587575
-0.00005428 0.00061717 0.00073952
-12.68858837 7.11914311 -15.53452442
-0.00104145 -0.00026892 0.00054262
-11.02391545 8.94736428 -17.07546209
0.00039599 -0.00105815 0.00081445
6.86075746 6.92841375 -8.17152913
0.00034542 0.00034888 -0.00038400
4.79910711 8.34710562 -6.47637084
-0.00025994 -0.00043356 0.00051942
10.39813809 3.30879132 10.62426480
-0.00008758 -0.00126721 -0.00016734
12.37636376 1.21967663 11.82661138
0.00000291 0.00000895 0.00001024
-8.63138821 4.13871324 -12.53910275
0.00085731 0.00040635 -0.00123657
-6.72180033 5.58100336 -10.82457851
-0.00043088 -0.00041662 -0.00063502
-7.45460789 2.62977877 -3.29445190
-0.00029510 -0.00031790 -0.00138718
-9.71839270 4.50373028 -2.09594490
0.00030843 -0.00142400 0.00078776
-1.69944616 -7.86701782 -9.05028206
0.00020709 -0.00074942 -0.00030879
0.60812280 -9.16106877 -10.44513258
0.00138846 0.00049629 -0.00077864
7.53129500 11.34084032 8.78128798
-0.00012617 0.00021973 -0.00112209
5.10479626 9.66177347 9.61725435
-0.00098995 -0.00026952 -0.00009289
-13.95250918 -11.39283622 -6.86646151
-0.00084223 -0.00025632 0.00095338
-12.38231344 -10.55904544 -4.68564833
0.00008087 -0.00064678 -0.00010013
13.26345423 7.88054019 -6.37061253
-0.00100271 -0.00106507 0.00045851
15.59695295 6.65548780 -4.66758491
0.00046655 0.00024206 -0.00009446
1.10111247 -11.69473899 2.90445240
0.00136391 0.00023930 -0.00056600
-1.16348090 -10.83115962 4.03950169
-0.00009956 -0.00041744 -0.00146421
4.62644301 -5.09953133 2.88496672
0.00009244 0.00045441 0.00090692
6.88146135 -4.60859877 4.54941662
0.00037243 0.00020015 -0.00021699
11.82470919 -2.71398598 -10.65562707
0.00059077 -0.00163638 -0.00105186
15.13115532 -2.47180979 -11.10353622
0.00026617 0.00006566 0.00100930
-0.77210979 -13.10275112 -9.32981594
-0.00048622 0.00102538 -0.00009006
0.36484512 -15.46726426 -10.91004163
0.00026674 -0.00029844 -0.00002370
-1.43999053 21.54499119 4.42209334
0.00074165 0.00006598 -0.00101750
-2.56279639 19.43547960 2.70574052
0.00015244 0.00069942 -0.00033659
0.17511352 25.54471216 3.17843326
0.00070134 0.00065931 0.00073075
0.04315237 25.11313853 6.02878134
-0.00003116 0.00030414 0.00000185
-4.88823503 -1.54768126 -11.32955518
-0.00019484 -0.00009502 -0.00104300
-5.67180499 -1.92640548 -8.48657495
0.00068401 0.00040685 0.00055877
-3.93462076 -7.57310223 18.45371828
0.00024468 0.00000186 0.00028836
-4.16402738 -6.73151272 21.20977510
0.00123762 -0.00031884 0.00118737
5.59012380 -14.17171807 -2.36643569
0.00023520 -0.00069270 -0.00029475
2.79177514 -13.46571302 -3.04724181
0.00009825 0.00066033 0.00078539
3.20842835 -17.67471379 -13.14589798
-0.00004818 -0.00038771 0.00025678
3.86958793 -16.01842498 -10.86819363
-0.00094452 0.00011920 -0.00060478
-9.03798305 -7.68377497 -3.81645554
-0.00069708 -0.00004664 -0.00044246
-11.52190869 -6.38706578 -4.43281239
-0.00084666 0.00056622 -0.00079071
2.46397546 -0.15059411 15.89084179
0.00113866 0.00012845 0.00023684
0.02928098 -2.00885216 16.13103765
0.00137945 -0.00091766 0.00031626
-1.41905759 5.61759114 15.07514702
-0.00013109 -0.00068877 -0.00015075
0.08594296 3.55636795 14.87548826
-0.00032952 -0.00028252 0.00101563
7.68484663 -3.83839491 8.74879397
0.00071281 -0.00058149 0.00050885
9.95288019 -3.82149532 6.88840002
-0.00016650 0.00120554 0.00001037
-13.17230720 9.04421805 -3.49135109
0.00000756 0.00105118 -0.00145799
-11.43285874 8.60030320 -1.08160453
-0.00038020 0.00002675 0.00033898
8.61043905 -9.89022366 -10.47128551
-0.00031285 -0.00076264 0.00075911
6.33031194 -8.86032671 -8.54460299
-0.00070863 0.00036759 0.00038079
21.45686037 -13.13065329 -3.88805722
-0.00051372 0.00021463 0.00109573
22.70930853 -13.56160341 -1.12877697
0.00036951 0.00001254 0.00007272
-1.64735449 11.73488245 9.09952235
-0.00027589 0.00042025 0.00050010
-3.69699113 13.89783170 8.66332679
0.00067654 0.00015429 0.00019279
-6.21107459 -1.00928536 3.59419354
0.00033903 -0.00006956 0.00040610
-7.81282038 1.32054534 3.80580451
0.00091392 -0.00041426 0.00033358
5.06438185 3.69437034 -7.12430802
0.00046886 0.00025562 -0.00028039
5.99947541 1.11756166 -5.91576558
-0.00017228 0.00085765 -0.00039234