First atomset in PBE400 file s0019/md096.r
-14.60820379 -9.56474160 -5.09510397
-0.00050565 0.00000006 0.00010762
3.01974219 -0.79654457 0.83464353
0.00004850 0.00028148 -0.00001506
4.60003670 4.85500429 -21.47057875
0.00064266 -0.00022024 0.00010198
3.76220657 30.86287390 -10.27482455
-0.00010065 0.00013816 -0.00004741
-7.98809067 0.88869312 -1.73786510
-0.00009395 -0.00017717 -0.00015962
-19.94453677 11.73897039 4.76960703
-0.00024316 0.00010353 -0.00038867
-12.38709736 4.22937580 -11.12880335
-0.00028005 -0.00018986 0.00035639
9.04771602 -15.79543965 -19.31298838
-0.00028888 -0.00004348 0.00003715
7.71133118 -8.57642478 23.09227006
-0.00006255 -0.00046078 0.00004273
1.02931473 7.18428605 6.05533648
0.00036214 0.00005479 0.00040350
0.31168022 -7.23690901 -3.53886713
0.00024801 0.00011313 -0.00006913
3.79920399 21.18153899 39.16963931
-0.00029555 0.00012536 0.00006523
-9.61046278 -8.35499982 -8.26707911
-0.00020364 -0.00003983 0.00019925
21.46769616 8.44358784 -2.17849408
0.00001498 0.00013347 0.00003882
13.98179570 13.74231703 2.12793940
0.00015723 0.00020080 0.00003224
11.62850318 -13.93012338 17.85870608
0.00000486 0.00020748 -0.00024537
-2.52762223 3.22342198 -10.66924343
-0.00003757 0.00009178 -0.00028520
3.74816647 4.56223484 9.27766282
0.00002698 -0.00017550 -0.00014006
-3.42481625 13.09087874 18.52059512
0.00020131 -0.00000238 -0.00021960
28.48659490 -0.10955998 -3.42070516
-0.00030752 -0.00008171 -0.00001560
-11.66353352 -2.19990972 2.10601734
0.00034753 -0.00049786 -0.00009394
4.00729210 -18.55713560 17.48735558
-0.00002791 -0.00005875 -0.00005890
1.74153548 16.19595332 -17.20122254
0.00007232 -0.00010411 -0.00008516
-8.75782785 -3.29561501 -4.87521988
0.00006517 -0.00017834 -0.00018972
-13.14898393 2.79696654 -2.20956761
0.00020709 0.00003783 0.00022219
14.80759767 -8.09642820 -2.62224699
-0.00017960 0.00002667 0.00004580
-0.78470573 -4.95013090 -8.13856942
0.00013425 0.00005401 -0.00001398
-3.45229592 -10.52868157 1.26599087
0.00016086 0.00003963 0.00019052
-2.94193274 6.14179202 2.56422674
-0.00005680 0.00043462 -0.00024487
-4.24922283 -8.78300081 8.97867022
-0.00020795 0.00040532 -0.00018830
-26.43002416 -0.28315446 8.64205537
-0.00021495 0.00050939 0.00004478
22.87001604 -1.93561284 -2.78044972
-0.00000849 -0.00029892 -0.00000784
5.39105620 -3.61122549 6.26837874
-0.00004430 -0.00042622 -0.00033126
6.98006614 -3.90413908 1.52340106
0.00030267 -0.00000472 -0.00019156
-5.90818172 17.52502547 3.96509937
0.00006868 -0.00007069 0.00003785
-28.94513730 18.61484211 -8.95578520
0.00009066 -0.00039990 -0.00050900
-8.17130066 5.61755064 4.68643218
-0.00020696 0.00044827 0.00005829
2.22494753 -10.69362437 23.45716658
0.00019582 -0.00004296 0.00020631
15.84076363 5.82388337 14.09428289
0.00029400 -0.00000997 0.00022259
-14.18943111 -6.72871806 -16.25282083
-0.00003082 0.00024792 -0.00008265
7.21497090 14.25174288 11.44145828
-0.00013927 0.00049027 0.00024798
9.12292751 5.51957396 17.06171346
0.00029023 -0.00013949 0.00045666
12.20498854 -16.49717597 0.12470081
-0.00018722 -0.00027066 0.00002690
-5.85036985 -18.71768072 -3.80175028
0.00032894 0.00017100 -0.00002502
2.72593194 7.39763793 -1.80117744
-0.00009443 -0.00026879 -0.00011743
-0.80543188 7.86933021 -12.64224715
0.00010119 0.00010752 0.00005512
10.12325829 -28.79046097 -9.69797375
-0.00011035 -0.00035669 0.00017446
17.24955265 -4.05997742 9.38775439
0.00011404 0.00031947 -0.00017875
-15.04327815 12.55024173 -19.23507218
-0.00006674 -0.00018927 -0.00008462
2.20964208 -7.73274276 -12.13896272
0.00009349 0.00015974 0.00040076
8.87708652 3.89134130 -15.77937047
-0.00042249 -0.00027474 -0.00033958
14.21565315 0.79117038 5.57726120
-0.00001445 -0.00002337 0.00019284
-2.78765380 -11.54491235 -10.86848064
-0.00008680 0.00037785 0.00006400
12.36123745 -2.71641991 -14.43493160
-0.00019319 0.00036673 -0.00023517
-9.87302452 9.95779481 -11.90223539
0.00001349 -0.00001864 0.00023457
2.02909203 -0.40206281 9.42665794
-0.00017362 0.00037563 0.00004802
-0.78960567 2.28507741 17.82864441
-0.00007191 0.00010582 0.00011621
-2.14692745 -21.75141279 -19.31944072
-0.00014157 0.00011041 -0.00025790
8.72552817 9.36802803 -12.99107451
-0.00012347 0.00004556 0.00026670
4.52835170 11.90189110 -7.18710873
-0.00044101 0.00004396 -0.00001570
-7.03591760 -12.29928466 6.39148200
-0.00002490 0.00003670 -0.00018555
-4.55881763 -25.37458778 0.89998032
0.00028020 -0.00004058 0.00027957
-12.43300670 0.28527020 16.21023302
0.00022290 -0.00017791 0.00022786
-7.59734899 -14.15986090 -2.46426089
-0.00001449 0.00012855 -0.00024274
-14.88324539 -9.40076219 -3.26335543
-0.00009838 0.00030282 0.00093015
-16.16516331 -9.95119759 -6.00990757
-0.00056601 0.00010619 0.00018037
2.87637946 0.82296688 1.66204662
-0.00018838 0.00044884 0.00103812
3.81545681 -0.29926320 -0.86110484
-0.00037944 -0.00036908 0.00005357
6.26064422 5.62805949 -21.35473832
0.00033973 -0.00051159 0.00022841
3.69607369 5.65398781 -20.03805285
0.00030630 0.00037741 -0.00033110
2.04810138 31.13639997 -10.81759907
0.00081758 0.00054533 -0.00072204
4.00856590 29.58707534 -8.86375533
0.00017170 -0.00086063 0.00117010
-9.76812668 1.41342846 -1.41605644
-0.00136135 -0.00009752 -0.00068863
-8.19839375 -0.70850910 -2.77262473
0.00030527 0.00035512 0.00046989
-20.58628735 12.17007568 2.93280851
0.00001999 0.00012548 0.00053550
-18.28845990 12.60676115 4.68585444
0.00099942 0.00062036 0.00112778
-12.30282796 2.77600344 -9.96164571
0.00131033 -0.00008266 -0.00037867
-10.73351651 4.97939524 -10.60962505
-0.00032583 -0.00020691 -0.00071551
9.10404419 -17.12267107 -17.89657385
-0.00012761 -0.00045559 0.00070261
10.54108357 -15.94334620 -20.47205115
0.00007058 -0.00154041 0.00075814
7.19030316 -6.83113936 23.67310002
0.00025871 0.00032190 -0.00037998
8.25708507 -9.43276936 24.74934285
0.00065714 -0.00032294 0.00094182
2.16256773 6.20758693 7.27748960
-0.00016974 0.00155714 -0.00068444
1.73204706 8.90436182 5.61450707
-0.00105540 -0.00003245 0.00038252
0.68895696 -8.60773293 -2.16360587
-0.00109366 -0.00148918 -0.00053182
0.19787195 -5.44645430 -3.00693732
0.00016497 0.00035007 -0.00211896
3.13734028 19.73908502 38.49987566
0.00041319 0.00049704 -0.00084684
2.46716507 22.55487043 38.81683700
0.00034407 -0.00006905 -0.00001228
-9.82969981 -8.95540591 -6.50261802
-0.00124292 0.00015591 -0.00085561
-7.89862530 -7.55270576 -8.09686988
-0.00150963 0.00018815 -0.00017720
20.96028085 9.91659817 -3.18455135
-0.00037660 -0.00033738 0.00189100
20.48188070 8.24438115 -0.65460364
0.00035249 0.00069721 -0.00033231
15.11170677 15.12582421 2.62187872
0.00004744 -0.00031594 -0.00036750
12.26094318 14.08267119 2.84800443
-0.00035767 -0.00085156 0.00064256
10.64655865 -12.32462901 17.99239398
-0.00012635 -0.00023166 0.00107705
13.08006082 -13.63598560 18.84599988
-0.00020088 0.00011890 -0.00001722
-4.22504490 3.73874004 -10.24188700
-0.00055716 -0.00075960 -0.00003645
-2.96710175 2.04066320 -12.14776284
-0.00015142 -0.00020998 -0.00098670
3.94453095 5.77865446 10.82308619
0.00044786 -0.00102327 -0.00024585
5.36958007 3.98378217 8.80761422
0.00031852 0.00021174 -0.00014464
-3.36025912 13.03740645 16.70083328
0.00060327 -0.00048163 0.00014473
-2.04587627 14.32259186 19.14423485
0.00009484 0.00054621 -0.00005524
28.65781243 -1.39964219 -4.80712254
-0.00007881 0.00130699 -0.00047428
27.71551420 1.51752202 -4.37042096
0.00074188 0.00045279 -0.00030650
-10.63087450 -3.15953242 0.95934236
0.00020592 0.00060181 -0.00024373
-13.23493603 -3.07593518 1.88170751
-0.00039456 -0.00012875 0.00028735
5.96096433 -18.67324565 17.36167967
0.00023043 0.00038416 -0.00015965
3.66404816 -17.30972904 19.03063480
0.00040997 0.00014499 -0.00042185
2.19900031 14.42799700 -17.65586475
0.00033601 0.00066028 0.00054167
-0.13280892 16.41506253 -17.13836600
-0.00031567 -0.00086937 0.00033877
-8.53274980 -4.81962610 -3.71403374
0.00021917 0.00032680 -0.00111812
-7.54983162 -3.55949176 -6.34152643
0.00081217 -0.00024914 0.00012097
-14.57705139 1.60578588 -2.04810005
0.00044644 -0.00042135 0.00025031
-13.45873107 3.57474063 -3.92946869
0.00032739 0.00028193 -0.00059755
14.31226535 -8.88960326 -1.07295044
-0.00059217 -0.00042049 0.00026122
16.24431627 -9.06828557 -3.10199366
0.00041045 0.00094743 0.00093393
-0.97254520 -5.89534384 -6.56837709
0.00046606 0.00011277 -0.00064742
-0.03542995 -6.07544627 -9.29200003
-0.00077580 -0.00081798 -0.00106101
-3.68443997 -8.61961451 1.63490349
-0.00000474 -0.00016304 0.00032975
-1.59113815 -10.53335231 1.20455186
0.00016569 -0.00021437 0.00032118
-4.70015163 6.52686791 3.38764088
0.00064386 -0.00026410 0.00059746
-1.75350832 6.55777064 4.01310994
0.00011810 -0.00035764 -0.00082423
-5.17641477 -9.85414181 7.75026658
-0.00017940 0.00081741 0.00040058
-4.44393317 -9.69188905 10.61048530
0.00059098 0.00016979 0.00047675
-24.78101573 -1.11964155 9.11537089
0.00019282 0.00002612 0.00036774
-25.97318451 0.46581365 6.89897784
0.00021154 -0.00140122 -0.00046322
23.74884952 -1.53958363 -1.02525269
0.00062953 -0.00045516 0.00005943
23.12817146 -0.42440335 -3.82567864
-0.00049281 0.00040496 -0.00024825
3.74215394 -4.45649593 6.02145465
-0.00012793 -0.00013939 0.00051915
6.69571203 -4.97149264 6.59598123
0.00036917 -0.00059440 0.00042440
6.37560869 -3.70967823 3.32096159
-0.00054147 0.00069006 0.00040888
5.74495222 -2.83627664 0.66542759
0.00045258 -0.00024161 0.00061832
-5.35320102 19.20312915 3.41905550
-0.00051177 -0.00041185 0.00021214
-6.00881315 18.09923843 5.77860245
-0.00016588 -0.00037264 0.00034129
-29.01793373 18.91318986 -10.83920760
-0.00048896 0.00059282 0.00031019
-27.04548407 18.90728491 -8.67189952
-0.00006645 -0.00051818 -0.00040686
-9.21787182 5.68573462 2.96094438
-0.00005888 -0.00101396 0.00014848
-8.30740504 3.69425161 5.20680241
0.00114071 -0.00107200 -0.00029702
2.51369364 -12.27551295 22.48890251
-0.00008153 0.00051280 -0.00037396
3.98696921 -10.01173112 23.04898177
-0.00040516 -0.00023295 0.00048451
15.98701879 5.31351504 15.89592418
0.00121438 -0.00011752 -0.00025322
15.47958792 7.55509732 14.15201400
0.00000925 0.00015570 0.00024131
-14.67237203 -7.53863277 -14.68893272
-0.00043036 0.00022658 -0.00063109
-12.89860770 -5.41278793 -15.37043983
0.00010198 -0.00060436 -0.00049450
8.25231709 12.84630049 11.07320245
-0.00011092 0.00088510 -0.00149830
8.07912009 15.72629987 12.52289903
-0.00079504 -0.00034862 0.00057537
9.39788282 4.88517584 15.38951784
0.00084640 -0.00007364 -0.00013759
9.94307547 7.14622146 17.26073646
-0.00059204 0.00037529 -0.00045359
13.42918976 -15.77730623 -0.97777648
0.00041261 0.00024385 0.00037332
11.42817567 -18.04114260 -0.67479266
0.00042109 -0.00068676 0.00002354
-4.02816768 -19.23864127 -3.87698288
0.00015052 -0.00015397 -0.00033805
-6.90963663 -20.16279409 -3.01022829
0.00009838 -0.00077610 0.00011369
2.89971677 6.28972706 -0.24336621
-0.00066852 -0.00010786 -0.00034796
0.83660771 7.90150917 -1.88803256
0.00026108 -0.00089818 -0.00041798
-0.55761215 7.86924913 -14.42910486
-0.00076614 -0.00014315 -0.00070523
-1.34120173 6.15489633 -12.21099375
0.00092431 -0.00012430 -0.00083020
11.61397402 -29.98978572 -9.33591516
0.00084257 -0.00141847 0.00063052
9.54079700 -28.59397238 -7.98068460
-0.00023705 0.00003773 -0.00025964
18.60730140 -2.95380372 8.89595545
0.00005541 -0.00112917 -0.00069171
18.19505215 -5.83746879 9.16833073
0.00015607 0.00022449 0.00033735
-14.50148034 13.54815457 -17.72584193
-0.00067558 -0.00023814 0.00048421
-14.58273035 10.68811889 -18.73676052
0.00030962 0.00004486 0.00137350
1.91655919 -7.36904752 -13.87744020
-0.00100502 -0.00028635 -0.00055721
3.91892442 -8.30299915 -12.13703643
-0.00019218 0.00016624 -0.00042359
10.04069973 3.84436333 -14.31983755
-0.00068119 0.00033112 0.00090709
9.97969215 2.89558712 -16.95186786
-0.00001883 0.00021305 0.00081251
13.29793936 -0.12260852 6.90831312
0.00028694 0.00079103 -0.00192943
13.44961376 0.07944830 3.98173855
-0.00081089 -0.00048581 -0.00013806
-2.45678391 -13.27517824 -11.57018916
0.00029334 0.00145674 -0.00064946
-1.14685278 -10.70048445 -11.13131570
0.00013256 0.00030820 0.00070671
14.19752134 -3.37872123 -14.38006192
0.00054677 0.00009359 -0.00065040
11.66582225 -2.68003325 -12.57636923
0.00014032 0.00030762 0.00043741
-9.35969092 10.07358391 -13.69383908
0.00086832 -0.00053876 -0.00003990
-9.85385325 11.64031942 -11.29849930
0.00064016 -0.00025169 0.00037630
3.24300556 -1.71023627 8.88463506
-0.00045032 -0.00048440 -0.00090421
2.73185561 1.29368954 9.01907461
0.00061637 -0.00010605 -0.00002074
0.53759807 3.69708091 17.89468111
-0.00041491 0.00019831 -0.00018202
-1.31197599 2.51464198 16.02926917
0.00070325 -0.00064560 0.00028206
-2.13664439 -20.18214471 -20.28278461
0.00002842 -0.00043485 0.00042663
-2.61131124 -23.10399238 -20.57762172
-0.00042484 -0.00073203 -0.00038417
10.51161109 9.21083765 -12.46275832
0.00009087 0.00052874 0.00058490
7.65914548 8.76301368 -11.60622239
-0.00008674 0.00035672 0.00045641
4.61384956 11.31358784 -8.95249043
0.00061277 -0.00038960 -0.00057612
3.98872546 10.37045671 -6.32170223
0.00019694 0.00004156 0.00019505
-8.43159820 -11.41016376 5.56345782
-0.00082954 0.00041823 0.00011290
-7.34653485 -14.12301178 5.85918618
0.00021083 -0.00078160 0.00028062
-6.01215952 -24.11411819 0.62022308
-0.00003331 0.00057598 0.00045575
-3.70481396 -25.42262062 -0.79267547
0.00051118 -0.00020275 -0.00005127
-13.65147171 -1.10113922 15.67559559
-0.00028380 -0.00007277 -0.00061117
-10.66258059 -0.29316160 16.31162222
0.00073459 -0.00051171 0.00010061
-6.35008175 -15.67791329 -2.86678135
-0.00011782 -0.00044961 0.00081465
-6.65602572 -12.68638605 -1.88159749
0.00008108 -0.00006319 0.00079877