First atomset in PBE400 file s0019/md113.r
-16.67955780 -8.23018902 -2.71167965
-0.00026196 0.00013200 0.00028006
5.66627182 -0.08179391 -1.29248562
-0.00023704 0.00064294 0.00023769
6.46581160 3.69730061 -21.90699798
0.00002423 0.00006871 0.00014753
1.55980228 28.25769016 -1.05230807
0.00029886 -0.00002230 0.00012529
-9.40272117 1.76980349 2.62793077
-0.00005425 -0.00033134 0.00009645
-23.31541968 13.59351609 9.37804998
-0.00014122 -0.00018123 -0.00041938
-9.66869318 3.10943614 -8.88767539
-0.00035226 -0.00021416 0.00020651
11.01960981 -10.95661668 -17.59978214
-0.00004850 -0.00019864 0.00006765
6.39704954 -11.37270205 27.25777324
0.00008031 -0.00030254 0.00020430
2.64387533 5.64228445 5.40240823
-0.00034603 0.00007400 -0.00012113
3.02081275 -5.26636120 -3.73664671
0.00015909 0.00036193 0.00036954
5.49240141 20.37077562 38.63914096
0.00012232 0.00017390 0.00038699
-12.16026958 -8.51847925 -8.21226523
-0.00006555 -0.00023374 -0.00013708
23.51193846 11.25266701 -0.08148527
-0.00012001 -0.00005887 0.00013812
15.88193340 13.20603692 -5.18394698
0.00002953 0.00024084 -0.00024351
9.57661559 -13.79987660 22.48083955
-0.00005755 0.00006392 -0.00013758
-9.32750579 2.91757644 -14.24313492
0.00012762 0.00001087 0.00003535
5.82330485 5.60457576 9.30310473
-0.00004172 -0.00001248 -0.00009580
-2.98972671 14.33201411 20.13073999
0.00014616 0.00003952 0.00001614
33.46807738 -2.09777741 0.35519462
0.00010615 -0.00003637 0.00014981
-11.51722547 -6.77438742 8.89752005
-0.00015241 -0.00012202 -0.00010833
7.79812997 -18.65573821 18.77014314
0.00059448 -0.00000926 0.00016640
-1.10259916 21.79419934 -22.34321608
0.00010194 0.00035186 -0.00015276
-1.44298809 -1.58442193 -12.57754502
0.00025218 0.00025374 0.00020298
-5.45104743 -2.50380646 -4.03275684
-0.00006497 0.00004881 -0.00023513
17.53213266 2.29653880 -5.41203394
0.00000103 -0.00000035 0.00000832
1.37519428 -0.47284104 -8.39716174
0.00038085 0.00037879 0.00017394
7.42191655 -6.67353270 2.48168807
0.00003465 0.00009185 0.00038360
-3.64371447 7.17584099 1.24624618
-0.00022227 -0.00036399 0.00004812
-8.08488164 -13.32355998 1.76618680
-0.00047787 0.00008818 0.00006793
-27.64413112 2.05798664 3.21332318
0.00026564 0.00017262 0.00008154
23.72610838 0.38847160 -3.68299298
-0.00005770 -0.00033557 -0.00030372
1.75336158 -5.11698753 8.33182258
-0.00043319 -0.00009816 -0.00028831
3.47145092 -3.74239682 3.85475050
-0.00014577 0.00003447 -0.00022269
-8.10154396 16.51917986 2.35919159
0.00001666 0.00016341 -0.00026492
-30.56773263 21.57037308 -12.46662158
0.00004489 -0.00030589 -0.00026289
-8.96516010 -3.11776033 6.43435603
0.00015284 0.00007861 -0.00017726
1.28422272 -12.16392343 28.73149849
0.00045238 -0.00011519 -0.00011632
20.11912465 6.60056381 11.23366834
-0.00002717 -0.00011128 0.00005230
-17.23365985 -5.24904799 -12.96510837
-0.00042097 -0.00006793 0.00023014
7.46158787 11.75729666 13.19009831
-0.00018371 -0.00029462 -0.00033821
6.49576152 10.42868801 18.70034014
-0.00001535 -0.00017231 0.00003650
13.17996138 -17.69286241 -1.31915391
0.00008689 -0.00000768 -0.00026791
-2.07590144 -18.00815110 -7.34443327
-0.00023029 -0.00032027 -0.00017368
1.66631344 8.78766987 -4.52872345
0.00024422 -0.00007541 -0.00005995
2.53668551 11.03165031 -10.31597654
-0.00031515 0.00010411 -0.00010535
12.52247124 -27.88198703 -4.53571164
-0.00026923 -0.00024012 -0.00042109
19.54772468 -8.11339182 6.28139134
-0.00011639 0.00003290 0.00041048
-11.69405658 14.44091194 -24.65998827
0.00012747 -0.00006915 -0.00023234
-6.73007502 -7.70023586 -12.65565048
-0.00002837 -0.00003844 -0.00023372
9.58427785 2.53042368 -16.12906510
-0.00015105 0.00010646 0.00007158
7.80371365 -2.11500953 7.02455098
-0.00016626 0.00020948 0.00033231
-7.61667463 -12.93967312 -11.53161405
0.00026158 -0.00015157 0.00004253
11.53837261 -3.48743979 -10.50102213
0.00003898 0.00009964 0.00039417
-11.74388208 7.96160045 -8.13753983
0.00003273 -0.00022125 -0.00001274
-1.88201031 2.61976295 8.20561058
-0.00004445 0.00034224 -0.00016957
-3.96160427 -5.49818581 14.47597097
0.00016077 0.00002225 0.00026295
4.07442066 -19.38176543 -32.76995014
0.00038055 0.00005935 0.00017760
10.40411663 8.65344948 -13.46638238
0.00069392 -0.00013842 0.00009733
0.37052321 15.10777478 -7.48804649
-0.00023970 -0.00024382 -0.00036748
-7.45296158 -15.66593875 7.47269436
0.00006186 0.00028536 -0.00009039
-4.00939607 -28.90694334 0.08467998
-0.00020056 -0.00005721 -0.00049146
-14.01626450 -0.77856335 16.57176297
0.00016910 -0.00003798 0.00031901
-6.33827484 -15.27573480 -5.06768511
0.00010589 0.00038093 0.00040725
-15.46818825 -7.42750681 -3.74078872
0.00010349 -0.00019499 0.00019949
-17.12671942 -10.04018603 -3.22069786
0.00002685 0.00036616 0.00042906
4.40210477 -0.27279658 -2.61836275
0.00056575 0.00022065 0.00027221
7.16582655 -0.96996556 -1.73592525
-0.00045843 0.00006180 -0.00084929
6.23782489 2.22635638 -23.05322417
0.00036744 0.00023127 0.00039389
7.66838098 4.91498680 -22.97373355
-0.00043132 -0.00082107 0.00084644
3.28873391 28.51423806 -0.33350124
0.00004412 0.00049987 -0.00084589
1.50537889 29.63589580 -2.25703356
0.00064180 0.00052907 0.00071192
-7.62916876 1.27559926 2.57031615
0.00059990 0.00017834 0.00007084
-10.35891027 0.32653857 1.69814895
0.00026107 0.00013087 -0.00073723
-22.59042267 12.75973806 7.82565037
0.00037642 0.00130862 0.00068691
-25.05828262 13.51909248 8.83768812
0.00132102 0.00023456 -0.00069344
-10.58410402 1.59316432 -8.31581111
0.00061452 0.00026574 0.00062439
-10.51376703 4.92540673 -8.66668152
-0.00021788 -0.00053324 -0.00042399
12.25129590 -10.88968883 -18.94254856
0.00050917 -0.00002070 0.00054619
9.50240778 -11.55924094 -18.40061415
-0.00054942 -0.00019560 0.00133267
6.81296608 -9.52678209 27.43253892
0.00024190 0.00071879 0.00201434
6.22714107 -11.61919064 25.40078269
-0.00076170 0.00094844 0.00056463
3.85297148 5.30067053 4.08131496
-0.00020910 0.00133216 -0.00012633
3.80515518 5.45518740 6.96831798
-0.00037935 -0.00024101 -0.00011650
4.36204982 -6.50435212 -3.00306628
0.00051718 0.00069121 0.00012741
2.39535170 -4.06681753 -2.45726569
-0.00010521 0.00031729 0.00090282
5.30017345 19.25898272 40.11882834
0.00034911 0.00025929 0.00001328
3.95170028 21.42075628 38.50014896
-0.00099433 -0.00039145 -0.00031368
-12.42541583 -7.08405779 -9.45348706
0.00051706 0.00082461 0.00018307
-13.31271947 -10.04911386 -8.53760578
-0.00141266 -0.00062160 -0.00000574
22.27261500 12.70194104 -0.58846644
-0.00119647 0.00054251 -0.00031030
24.49172855 11.41644172 1.40165810
0.00018247 -0.00003800 0.00021797
15.11210531 13.80745984 -6.83489031
0.00010841 -0.00051565 -0.00011745
14.68749540 13.66158011 -3.85035181
-0.00059954 0.00045301 -0.00032723
8.71390378 -13.51306356 20.88610422
-0.00006446 -0.00090162 -0.00101954
10.06794197 -15.64644001 22.54757529
0.00041080 -0.00003430 0.00029035
-8.89772778 4.51263666 -15.23278874
-0.00064068 -0.00010844 -0.00028626
-9.58097280 3.37188350 -12.41559359
-0.00036905 -0.00007780 0.00039979
4.98676097 5.14441466 10.81062557
-0.00024673 -0.00024842 0.00020674
6.97969591 4.13714202 8.67517863
0.00011084 0.00027197 -0.00067753
-4.48738816 14.11638721 19.05288206
-0.00011046 0.00001665 -0.00056499
-1.68786233 14.80257237 18.74037482
-0.00162498 0.00075476 0.00047797
32.26413101 -2.61759979 1.74701571
0.00017426 0.00141307 -0.00018237
34.06774372 -3.84598724 -0.01123315
0.00044936 -0.00004697 -0.00047108
-10.98582975 -5.56255999 7.61926243
0.00184625 -0.00017428 -0.00008446
-12.06466621 -8.43001067 8.22274090
-0.00020372 -0.00040693 -0.00001556
9.18297762 -19.87898002 18.27253178
-0.00031353 -0.00019038 0.00033283
8.53248482 -16.92877091 18.55473897
-0.00046690 0.00081024 -0.00125286
-2.24507006 20.33598076 -22.46423405
-0.00022379 0.00002052 0.00025701
0.46640188 21.05937073 -21.54746842
-0.00051873 0.00055734 0.00019794
-0.39609021 -3.21131598 -12.80002866
0.00000051 0.00012504 -0.00004748
-3.16223001 -1.96272994 -11.88538555
0.00081712 0.00008212 0.00028855
-5.44336513 -0.60280830 -4.26860592
-0.00045157 -0.00022896 -0.00024424
-4.59465747 -2.83057676 -2.37623919
0.00075884 -0.00072627 0.00023984
16.43917260 2.86395856 -6.74886096
0.00093421 0.00037395 -0.00032738
16.72912301 3.07127149 -3.84593746
0.00045736 -0.00042542 0.00056889
0.67606220 -0.24427077 -6.58643575
-0.00008835 -0.00007217 0.00030140
0.07695195 -1.30453703 -9.46221286
-0.00025989 -0.00038094 -0.00060834
5.96953468 -5.69526100 2.92494899
-0.00038293 0.00059885 0.00011054
7.10818127 -7.38750523 0.78599039
-0.00039295 -0.00051601 -0.00061035
-3.05906476 5.57910369 1.95184169
0.00035157 -0.00002676 0.00051711
-2.08417197 8.11393077 0.99292279
0.00061802 0.00092751 0.00066994
-6.43452119 -14.01166215 1.16916385
0.00110842 0.00153805 0.00044645
-8.25191402 -14.18232122 3.46265870
-0.00042325 -0.00047067 0.00056363
-26.73454038 0.67677910 2.69855939
0.00039403 -0.00062624 -0.00033279
-27.40697091 2.14412035 5.08411234
0.00086374 0.00014461 -0.00006722
23.19703440 -1.18022395 -2.70809913
-0.00026645 0.00009782 0.00008726
24.12140989 1.71631899 -2.31306844
-0.00069533 -0.00058307 0.00066654
1.22108581 -6.83165205 8.82946039
-0.00020991 -0.00011146 0.00020580
3.45703564 -5.23562488 9.08373547
-0.00042594 -0.00101769 -0.00020782
2.62629648 -4.56627079 5.47260259
-0.00005145 -0.00055930 -0.00061031
4.22960074 -2.12580218 4.51754041
-0.00048463 0.00060458 0.00024269
-8.74594339 17.53589779 3.80271728
0.00074184 -0.00021992 -0.00090400
-6.93409699 15.16511673 2.99542314
-0.00034425 0.00060893 0.00020637
-32.11284467 21.06407372 -11.41743773
-0.00022499 -0.00025756 0.00048379
-30.86903273 23.34734153 -13.19368944
-0.00020329 0.00021447 0.00043016
-8.89353842 -1.44023180 5.62899445
0.00051250 -0.00044016 -0.00027050
-8.09289576 -2.89076789 7.97848407
-0.00006536 -0.00073221 -0.00024346
1.51176498 -13.86801849 29.32734126
-0.00055922 -0.00050549 0.00003467
3.02685922 -12.09383979 27.89280339
-0.00055157 -0.00001925 -0.00016017
20.52639041 5.95654138 12.91501987
0.00040392 -0.00003193 0.00036491
20.71787316 5.29424005 10.12252161
-0.00052785 0.00013956 -0.00059651
-17.52762551 -4.51009479 -11.11298637
-0.00009580 0.00154410 0.00085289
-16.51409947 -3.87591045 -14.05704131
-0.00036902 -0.00120444 -0.00087369
8.47551715 10.56429233 12.20089815
0.00047930 0.00068998 -0.00054395
5.73382889 11.32563668 12.87662520
0.00011463 0.00027477 -0.00046673
6.77241132 10.65393885 16.77896447
-0.00089573 -0.00022599 0.00050751
4.85846712 9.47022119 18.99369304
-0.00074297 -0.00114642 -0.00087679
13.78094725 -16.02260862 -0.58007185
-0.00026490 -0.00022774 0.00009644
13.60406577 -18.86855568 0.18071901
-0.00136239 0.00112986 0.00100965
-3.77014004 -17.22013010 -6.70533632
0.00033888 -0.00075216 -0.00034344
-2.32393589 -19.68432105 -6.64957299
0.00047398 -0.00017504 -0.00004189
0.90403160 7.31373117 -5.47712289
-0.00002665 -0.00007441 -0.00020567
0.75399237 9.39620758 -3.09995011
-0.00045550 0.00022479 -0.00065984
1.96027870 9.38064391 -10.20185532
-0.00009912 0.00040875 -0.00007340
1.56611086 11.73444759 -11.79390309
-0.00081174 -0.00056037 -0.00003563
14.23045046 -27.58349452 -4.06661799
0.00072676 -0.00076222 -0.00155101
12.60310914 -29.49132291 -5.53973992
0.00040844 0.00031718 0.00065252
21.01738327 -7.16165758 6.09644759
-0.00024490 0.00000384 0.00017908
18.50022824 -7.57836264 7.85464259
-0.00023278 -0.00034681 -0.00001557
-10.33422116 14.74501618 -23.29341689
-0.00032707 0.00035751 -0.00089724
-12.34968175 12.86679977 -24.14438099
0.00070385 -0.00062681 0.00012260
-6.02217502 -6.76142067 -11.18620662
-0.00077774 0.00043014 -0.00021813
-8.60906283 -7.34525309 -13.01656312
0.00089034 -0.00067770 -0.00044173
11.15711431 2.79911037 -15.00686233
-0.00025204 -0.00046072 0.00056442
10.23576363 3.15958446 -17.72727803
0.00009028 0.00040702 -0.00008187
8.85643815 -0.55237988 7.00978472
0.00034951 -0.00122057 -0.00031681
8.80819779 -3.18269380 5.84960493
0.00015477 -0.00097908 -0.00000793
-6.25118539 -14.18344557 -11.70554482
-0.00010276 -0.00027220 0.00046817
-6.97858503 -11.27965731 -12.15031470
0.00166330 0.00042023 0.00050687
10.29666088 -3.14244006 -11.71753247
0.00017321 -0.00030366 0.00120927
10.78661237 -2.87291241 -8.85195831
-0.00006221 -0.00082552 -0.00025748
-11.43379989 8.60598859 -9.81592633
-0.00014488 -0.00071564 0.00016557
-10.62252990 8.89778313 -7.02081330
-0.00075897 0.00030487 -0.00108308
-1.43436408 0.89339081 9.23496366
0.00067809 0.00011638 0.00040422
-0.29405462 3.07875651 7.19649435
0.00040311 -0.00038371 0.00031667
-4.46253844 -4.42094168 15.88731208
-0.00105932 0.00030320 -0.00059562
-2.52030506 -6.66177367 15.14762325
0.00030644 0.00057582 -0.00029872
5.50395005 -19.89673888 -31.49584579
-0.00002301 -0.00111530 -0.00007929
2.90644079 -20.91664812 -32.86091180
-0.00034029 -0.00012623 -0.00083431
10.26977887 9.86165954 -14.96548125
-0.00101561 0.00038385 0.00090428
8.98241444 7.45039118 -13.71899737
0.00022316 0.00105961 0.00026123
1.20589338 13.53101765 -7.97139791
-0.00039571 0.00067001 -0.00081962
1.50753547 16.01919423 -6.30101991
-0.00030264 -0.00075834 -0.00041849
-7.90562991 -14.24236465 8.52315721
0.00031348 -0.00102167 0.00019741
-5.87612823 -16.27225334 8.23034120
0.00067200 0.00085217 -0.00131668
-3.63667063 -29.95438130 -1.44936375
0.00152552 0.00040812 -0.00007250
-5.82871049 -29.28220850 0.67254262
0.00053411 -0.00057000 -0.00004358
-15.63846511 -1.70005814 16.02237919
0.00000224 0.00006503 -0.00047254
-13.22054825 -2.18957473 17.64946897
0.00006886 0.00019793 0.00005250
-6.71309124 -13.39660338 -4.82380042
-0.00065970 -0.00115272 -0.00016572
-7.00961621 -16.17685853 -3.50096534
0.00040462 0.00044239 0.00014956