First atomset in PBE400 file s0021/md028.r
-6.60540277 -4.55500594 10.68581396
-0.00010128 -0.00008845 0.00000540
1.98159058 2.25305130 -4.64063923
0.00009266 -0.00015054 0.00008979
-13.06533604 3.10282357 4.57821222
-0.00020635 -0.00025796 -0.00024619
19.00393835 -11.74412738 -4.46108077
0.00022242 0.00035359 0.00007017
-6.12877861 -12.80860346 6.55984080
-0.00032266 -0.00003503 0.00020941
6.72987300 23.01069548 19.89094330
-0.00015675 -0.00005466 -0.00002470
-11.30903759 -9.88000781 -23.60512401
0.00005719 -0.00010379 -0.00020660
8.38953900 16.95756919 12.60836298
-0.00008134 0.00011061 -0.00005962
1.91190703 5.21676666 -11.40422047
0.00004953 0.00018372 0.00029413
-3.49765270 -0.44804310 9.43406465
-0.00005992 -0.00034191 0.00003757
-3.26015330 -22.36640681 -4.28019578
0.00006655 -0.00002506 0.00031670
-0.77872118 11.01903553 -0.55888087
0.00008493 0.00000832 0.00028568
-15.34769014 -9.64163649 8.84294035
-0.00041687 0.00007192 -0.00071321
0.69474689 -13.78493067 -10.21137240
-0.00008104 0.00036044 -0.00028676
13.55644427 8.84043610 23.22664506
0.00009009 0.00005921 0.00023646
3.85195169 -19.04095779 7.28160327
-0.00037001 0.00041995 0.00023289
-4.95891437 6.12214924 -0.10499246
0.00024265 0.00005238 0.00008796
11.97848165 -2.68784005 11.43656456
-0.00031589 -0.00022783 -0.00033176
1.08758714 -1.52286523 7.48239406
-0.00005446 0.00033920 0.00017502
10.98804514 -3.34469121 -17.30706437
0.00011430 -0.00026147 0.00037631
2.73414001 -4.91853525 -23.24811114
0.00007443 -0.00004542 0.00017220
-26.19542293 -4.39778827 2.36085108
-0.00002462 0.00023799 0.00011514
-11.32229889 1.41542433 14.59353991
-0.00030792 0.00004155 0.00015336
-7.54005270 3.59907995 -12.20838593
-0.00012073 0.00002210 -0.00007934
-3.90096499 -14.27953556 -8.53804119
0.00013905 0.00008165 0.00025573
2.39163562 3.40197910 2.31781424
0.00031225 -0.00011968 -0.00014619
7.03562900 9.70469382 5.99798187
-0.00014063 -0.00045136 -0.00024979
14.96267627 20.68698597 27.13393464
0.00021488 0.00000490 -0.00020021
-2.05437660 6.89851413 4.57461527
-0.00028627 0.00007987 -0.00021696
8.97173343 7.82649342 14.85854156
0.00011791 -0.00031418 -0.00023492
-10.29639304 8.18480402 -4.95718547
0.00017799 -0.00006380 -0.00014062
6.21881054 1.06548405 -13.47148477
-0.00000059 0.00032468 -0.00010257
14.74637326 15.44126307 7.29067631
0.00042637 -0.00015506 0.00031651
-10.71220449 9.31175261 5.01900085
0.00009327 0.00001430 0.00021248
5.79434352 4.35241053 -8.66441929
-0.00028968 0.00011619 0.00017294
-5.55635001 2.78724890 -17.14956294
0.00030788 0.00003737 0.00013406
-1.97495536 0.59845592 2.85414581
0.00003522 -0.00001780 0.00013738
14.46992520 12.59685962 -7.99711936
-0.00002262 0.00043753 0.00042050
10.09075888 3.98662267 -13.22302166
0.00002406 0.00003510 -0.00012889
7.85220172 -5.24303761 -5.91357517
-0.00019319 0.00003772 0.00006131
6.24455199 0.33366403 1.54005023
-0.00003007 -0.00018055 0.00016729
6.90386690 -10.19486274 0.30069917
0.00018855 0.00013081 0.00009513
-11.13317441 16.09959989 -4.39142501
-0.00035351 -0.00000223 -0.00024726
-13.94036168 5.39446894 -0.66046348
-0.00015747 0.00008740 -0.00015613
1.91093678 -7.79976049 10.73675754
-0.00006965 0.00000300 0.00014350
18.55320744 -3.37564512 -2.66920147
-0.00010985 0.00010870 0.00013874
4.92348712 12.15049088 14.72167647
0.00034098 0.00036802 -0.00004762
-7.24476484 1.65247859 1.52617806
-0.00023965 0.00009726 0.00004295
-18.12240663 8.24884541 -0.74756106
-0.00014951 0.00028481 -0.00014101
4.16937375 15.06215056 4.01673302
0.00010261 -0.00005126 -0.00013854
-12.36206824 1.56918955 -3.97065647
0.00016395 0.00000784 -0.00035874
27.12967126 -24.74571064 -8.90798550
-0.00010521 -0.00019523 -0.00009306
-10.23601458 -2.82900363 -2.08775645
-0.00003146 0.00006424 -0.00016067
11.50996656 -13.03639067 11.56112069
0.00020327 -0.00009682 -0.00007352
-4.85073997 -8.30814052 -9.59632524
0.00004464 0.00011354 -0.00010737
0.90796162 35.45617297 6.15252408
-0.00037321 -0.00018340 0.00001316
-18.02118415 -3.25159971 5.39958183
0.00002086 -0.00036533 -0.00036469
3.27310924 -9.22144822 -4.34791924
0.00048292 0.00009249 0.00010115
-2.15952840 -30.64026407 -4.39394658
0.00019670 0.00030218 -0.00027308
-6.28613582 -18.18198527 -5.22797328
0.00002197 0.00013229 -0.00032046
-3.34040300 -9.79252965 -20.07594301
0.00007658 0.00013120 0.00045614
-1.19548349 0.83610836 13.93987628
0.00014381 0.00011647 -0.00015372
-7.16390438 8.76688126 11.17094615
-0.00015777 -0.00002119 0.00015923
2.61579198 -15.95274764 -4.70347601
0.00012292 0.00026050 0.00054671
-7.35233502 -5.47565121 9.20516244
-0.00002614 0.00083489 -0.00021050
-6.24398902 -5.79180045 12.10060638
0.00013267 -0.00000538 0.00032633
0.28770592 1.71380781 -4.05537669
0.00039660 -0.00065494 -0.00034612
2.86141361 0.64481794 -4.86232233
-0.00005179 -0.00001443 0.00066777
-14.38566405 2.11506756 3.76082236
0.00030149 -0.00118928 -0.00010494
-11.51012155 2.44087168 3.68833969
0.00059685 0.00012916 0.00058760
19.97819239 -12.38747908 -3.03061217
-0.00064809 0.00004561 -0.00051739
19.21155489 -13.03950997 -5.87263060
0.00004399 0.00033516 -0.00023499
-7.74448660 -13.44268588 5.84929201
-0.00006222 -0.00059992 -0.00080655
-6.04619965 -13.45355079 8.32970101
0.00022154 -0.00027187 0.00034089
7.45050912 21.23741597 19.99999993
0.00113456 0.00050471 -0.00021804
8.29753817 23.85562761 19.09690657
-0.00036274 0.00022905 0.00061972
-10.75165208 -11.61096704 -24.28264471
-0.00061409 0.00015973 -0.00027640
-10.60099449 -9.87453216 -21.89659403
0.00021086 0.00017891 -0.00060217
8.48506967 15.32496104 11.50793919
0.00008588 -0.00037500 0.00094797
8.01106569 16.84780223 14.47610764
0.00002075 0.00070581 -0.00004194
1.91123691 4.82895451 -13.39026011
-0.00063387 0.00099662 -0.00004551
1.62485914 7.04068008 -11.28712371
0.00069918 0.00000129 -0.00049846
-4.62668370 -1.85037502 9.55197754
0.00012332 -0.00132310 -0.00041139
-2.71118040 0.11258831 11.00468033
0.00109330 -0.00038336 -0.00017853
-3.77654224 -24.09240937 -3.76815819
-0.00028270 -0.00146682 -0.00064793
-3.06090696 -22.45283076 -6.05243877
-0.00033022 -0.00029981 -0.00105379
-1.97859230 11.85718176 0.60287321
-0.00139371 -0.00086835 0.00027668
-0.30953763 9.50482586 0.40170339
0.00017389 -0.00002419 0.00010059
-16.34561965 -10.85491339 7.75761366
0.00036587 -0.00039687 0.00005213
-15.74004069 -8.03858227 8.05498861
0.00078290 0.00008189 0.00017964
1.72679899 -12.91379423 -8.91187043
-0.00078314 -0.00038615 0.00027209
-0.92010262 -14.08892810 -9.55429637
-0.00085929 -0.00111676 -0.00041409
12.94127036 8.53910762 21.43664111
0.00039762 -0.00056440 -0.00116233
15.34782177 8.41318713 23.13506172
0.00029751 -0.00066467 0.00100412
4.53952498 -20.63229420 8.12865602
-0.00003585 -0.00054783 -0.00044676
3.16957813 -19.39733828 5.49824565
-0.00016456 -0.00016271 0.00001875
-6.10125654 4.68836298 0.38527598
-0.00069947 0.00125661 -0.00053747
-3.61718065 6.29107531 1.16872935
-0.00079989 -0.00029537 -0.00057669
10.85176330 -4.20345232 12.02101469
0.00088252 0.00009389 0.00028750
13.67002203 -3.51787412 11.22252728
0.00192695 0.00031486 -0.00009458
-0.80354404 -1.26759916 7.77539173
-0.00014459 0.00001846 0.00072521
1.61081513 -1.53376704 9.20639899
-0.00008720 -0.00009054 0.00010907
11.09375240 -2.83176337 -15.50861965
-0.00011909 -0.00129330 0.00077447
9.14705575 -3.06505208 -17.78880768
-0.00022216 -0.00024871 -0.00023340
3.77196972 -3.52696247 -22.78906378
-0.00001068 0.00050042 0.00019108
2.85126594 -6.32374061 -21.98487994
-0.00016923 0.00022091 -0.00041638
-24.50442502 -4.44191329 1.47284960
-0.00070104 0.00041000 0.00084113
-26.06965784 -2.72110819 3.15674788
-0.00181125 0.00014160 0.00025241
-11.83422044 2.69161241 13.27289009
0.00033839 -0.00027780 -0.00108051
-11.62046941 -0.23580841 13.65945766
0.00089288 0.00042903 0.00023942
-6.74096124 2.57678318 -10.85780346
0.00021933 0.00025547 0.00005399
-6.29768161 3.39872133 -13.70516849
0.00001785 -0.00103217 0.00003938
-4.28086267 -16.05506986 -8.12601816
-0.00006030 -0.00064969 0.00020279
-5.08879478 -13.97045050 -10.12162186
0.00000220 -0.00022993 -0.00002474
3.76279402 2.27505713 1.63458438
-0.00000135 -0.00109541 -0.00053042
2.73645464 4.92181999 1.31059721
0.00055618 -0.00114477 0.00119650
6.14958029 8.09463068 5.88760890
0.00004308 -0.00000851 -0.00026367
6.56523878 10.70302861 4.46675812
-0.00007653 0.00015903 0.00048836
13.42564469 20.77327632 28.19760141
0.00017969 0.00026686 0.00106412
15.90103299 19.07921174 27.48659567
0.00034286 0.00070128 -0.00002439
-0.51554580 7.45930589 5.17524749
0.00088501 0.00004911 0.00023178
-3.18468301 8.32640435 4.82550684
-0.00074835 -0.00084924 -0.00100908
7.49469789 6.43189933 14.92961360
-0.00015368 0.00044168 -0.00015858
9.68464682 7.87960374 16.58937554
-0.00101175 -0.00149258 0.00050358
-9.43108746 9.56177457 -5.84526455
-0.00022381 0.00089945 0.00032238
-9.09600101 6.76832141 -5.38665971
-0.00031318 -0.00028695 0.00011124
6.61583699 -0.50410316 -14.21469068
0.00128565 -0.00152744 -0.00098628
7.76912862 1.95419360 -13.27016975
0.00000611 -0.00042582 -0.00022160
13.06875450 15.67418933 6.59834435
-0.00183816 -0.00000052 0.00009188
15.36731752 13.62229215 7.11867209
-0.00035828 -0.00106451 -0.00053729
-10.60071693 8.78762186 3.25224824
-0.00079368 -0.00034305 0.00057303
-11.99652414 8.50553631 6.10936144
-0.00039382 -0.00044333 -0.00017833
4.43617418 4.87816725 -9.95420084
0.00045189 -0.00013685 -0.00033793
4.71827270 3.47490163 -7.53695395
0.00010772 0.00099036 0.00042338
-4.53524839 1.43075379 -16.43931852
0.00056357 0.00096590 0.00070402
-4.30585964 4.14616618 -17.49109472
0.00043253 -0.00055937 -0.00003891
-3.56879041 1.24126896 2.29877081
-0.00051057 0.00139780 0.00085011
-0.52740079 1.54020890 2.46027158
0.00105544 -0.00110331 -0.00004202
13.41272203 12.01976049 -9.35979322
0.00003432 -0.00037072 -0.00110123
13.77200628 14.09498663 -7.12997971
0.00017037 0.00024760 -0.00041441
11.70892104 4.01742070 -14.13213713
0.00059175 -0.00105751 0.00000329
9.85920527 5.65435683 -12.42756855
-0.00009757 0.00136843 -0.00129772
9.52101376 -5.93350033 -5.15608353
-0.00047295 0.00073911 0.00014990
6.38839196 -6.14627819 -5.03553111
-0.00074948 0.00044134 -0.00069348
6.41633440 -0.02450477 -0.30469285
0.00016072 0.00001274 -0.00056553
5.82864462 -1.25037857 2.41571451
0.00036910 0.00052497 -0.00042132
8.69905798 -9.74160858 -0.17946996
-0.00033065 0.00073987 0.00037779
6.37834267 -11.86434404 -0.58220447
0.00110231 -0.00052420 0.00033396
-10.76616513 15.05668221 -2.77448035
0.00055864 -0.00018833 0.00002166
-10.26140569 17.65769700 -4.14465726
-0.00006648 0.00038979 0.00003448
-13.56084466 3.94846952 -1.61986354
-0.00042665 -0.00017678 -0.00023007
-12.58994829 5.67911997 0.59804438
0.00045101 -0.00052227 0.00042326
3.58454992 -7.73784495 11.56234909
0.00033430 0.00013566 -0.00005214
1.01970955 -8.36808065 12.23155627
-0.00093084 -0.00033738 -0.00059789
19.00298580 -3.71734545 -0.82773608
-0.00054675 -0.00072491 0.00053194
19.42747575 -4.99605038 -3.42136251
-0.00034849 -0.00021947 0.00097800
6.45266808 10.98968880 14.90233018
-0.00012030 -0.00005053 -0.00026264
4.90394543 12.93492984 16.42216820
-0.00000542 -0.00017104 0.00056775
-7.81289789 -0.13260322 1.62153378
0.00047365 0.00048181 -0.00009405
-6.87735546 2.19320379 3.30480195
-0.00034861 0.00023491 -0.00005910
-16.49461516 7.25345891 -0.54598793
0.00005620 0.00000036 0.00019304
-18.68493870 8.11303976 -2.51039119
-0.00026391 -0.00055347 0.00030419
5.28989261 14.23184741 2.59076827
0.00047652 -0.00032739 0.00012953
3.32003188 13.58946194 4.80739544
0.00034833 0.00072563 0.00009380
-11.56469773 -0.02685366 -3.50589516
-0.00090573 0.00010900 -0.00046229
-12.14821084 2.03435177 -5.81267773
0.00030242 -0.00009809 0.00046446
28.38364005 -26.05748684 -8.30564200
0.00041852 -0.00048711 -0.00022363
28.06796586 -23.30624486 -9.63073854
-0.00089370 0.00036019 0.00023434
-10.31448596 -3.24055308 -0.26420695
-0.00102086 -0.00008969 0.00006506
-8.30488735 -2.58872187 -2.40171627
0.00094128 0.00163803 -0.00130919
10.24272859 -14.18493028 12.68802684
-0.00034186 -0.00035795 -0.00034561
10.64815803 -12.13749964 10.16292610
-0.00041003 0.00012835 -0.00074872
-4.83341422 -7.36291313 -7.87856058
0.00010653 -0.00001447 0.00023593
-6.14888381 -9.64761711 -9.11643845
0.00026747 0.00028142 -0.00090883
-0.54471393 36.34682723 5.42839546
-0.00023114 -0.00055969 -0.00070595
0.67926000 35.70054590 7.92285421
0.00083983 -0.00142852 0.00015049
-19.74839857 -2.71835382 6.00792568
0.00066945 0.00031648 0.00005951
-18.03760792 -5.05792783 5.23352434
-0.00044491 -0.00077655 0.00071640
4.51318598 -9.21394538 -2.94464600
-0.00003387 -0.00185790 0.00099565
2.35002821 -10.65551900 -3.70151972
0.00012231 -0.00060199 -0.00099684
-0.39420380 -30.79147020 -4.88788602
-0.00019873 0.00013285 -0.00060627
-2.62183008 -32.34045097 -4.91365176
-0.00078696 -0.00005349 0.00065473
-5.73254209 -20.04340485 -5.43048863
0.00010143 -0.00005706 0.00118194
-5.49056476 -17.64695783 -3.65774449
0.00093881 0.00051430 0.00047793
-4.39715493 -10.48376324 -18.75449428
0.00047482 -0.00013369 -0.00034178
-3.32929112 -7.92836457 -19.89994502
-0.00008670 -0.00120664 -0.00044585
0.36835902 -0.16703837 14.26019372
-0.00049126 0.00075700 -0.00054064
-0.26979561 2.44698649 13.37435479
0.00008917 -0.00008827 0.00039361
-9.01452481 9.42832496 10.93353889
0.00066601 -0.00018822 -0.00083906
-7.31800452 6.95677871 11.35718824
0.00121205 0.00051712 0.00073162
2.69307531 -15.69466878 -6.49950726
-0.00008983 -0.00088383 0.00012397
2.35954490 -17.77033164 -4.57030123
0.00079280 0.00024921 0.00006781