First atomset in PBE400 file s0021/md030.r
-8.08988526 -4.27213762 11.02893598
0.00005323 -0.00009878 0.00028646
4.61193500 2.74917597 -4.89077671
0.00011929 -0.00017184 0.00008429
-15.38792980 2.59131827 2.14383092
-0.00012208 0.00018271 0.00002591
22.14089761 -12.19077225 -3.48320268
-0.00002381 -0.00008183 -0.00013891
-6.78655501 -14.26268819 6.82407667
0.00010009 0.00009426 -0.00018311
8.14318570 22.75765291 20.50043277
-0.00013654 0.00014880 0.00039194
-13.52717921 -8.89592978 -23.17673504
-0.00004371 0.00027441 -0.00003190
6.80946237 17.22004987 12.73841291
0.00005786 0.00005427 0.00024527
-1.13078596 5.08915635 -12.86042204
0.00028842 0.00012665 -0.00018947
-5.67634757 0.08875125 12.04212119
-0.00042105 -0.00022429 0.00050389
-0.29052471 -21.81219584 -4.95371707
0.00002213 0.00009478 -0.00020438
-5.93643303 11.63623950 -0.19342597
-0.00015116 -0.00014500 0.00029986
-13.76288707 -9.38114836 7.94365290
-0.00016316 -0.00001053 0.00021350
2.46290383 -14.50480214 -9.51866030
0.00012546 0.00014336 0.00000666
12.47374468 10.86647185 21.63708186
0.00023544 0.00015809 -0.00035661
2.02121081 -17.21114279 6.56023311
-0.00014497 0.00030086 0.00003347
-4.58277758 6.53996523 0.78246338
0.00013741 0.00010544 -0.00034233
10.79365753 -2.43818077 10.60086264
0.00038971 -0.00057840 -0.00010558
0.97300706 -4.89796093 7.29890601
0.00011976 -0.00011134 0.00012582
11.28562869 -1.56163254 -18.11749297
-0.00011462 0.00012820 -0.00027634
2.48220492 -9.66995587 -20.33763209
0.00000416 -0.00028995 0.00024999
-24.02120690 -5.35288659 1.02034013
-0.00030426 -0.00002315 -0.00008844
-12.23386866 1.17251312 14.61066175
-0.00044930 0.00006148 -0.00028103
-9.76333750 4.34010703 -12.29401761
0.00011581 0.00010717 -0.00003944
-2.94835826 -15.18123889 -7.64082415
0.00026700 -0.00028561 0.00012276
0.54707299 2.35565076 1.86557702
-0.00018066 0.00018656 -0.00022917
6.44949830 7.77540858 4.24640773
0.00007849 -0.00002241 0.00042996
16.73474345 21.84832885 26.28129923
0.00003369 -0.00003874 0.00011123
-1.55646835 9.80455888 4.34309692
0.00010912 0.00008332 -0.00010809
10.03993627 8.20850187 15.07698218
-0.00018839 -0.00026220 0.00000278
-9.57272056 6.73838704 -5.84308307
-0.00008289 -0.00008968 0.00014226
5.45703362 0.66274887 -15.13536215
-0.00019966 -0.00014784 -0.00024031
13.38474051 17.24403384 6.12916969
-0.00035526 0.00017969 -0.00014268
-12.61154143 10.00024918 4.25594456
0.00005941 0.00036047 0.00013631
7.00689025 3.98946173 -9.25509240
-0.00022742 -0.00000462 -0.00002751
-5.60751877 3.21726022 -15.34372946
0.00014615 0.00005825 -0.00028378
-1.91450276 -0.75828346 4.36839778
-0.00013482 0.00009175 -0.00020427
15.75913921 13.52408258 -7.14311841
-0.00019412 0.00005797 -0.00011889
9.63929409 4.22917647 -15.12392692
0.00038773 -0.00060482 -0.00005395
8.93276728 -4.92068499 -5.85972894
-0.00011709 -0.00002645 -0.00005145
4.35815396 -1.17117307 1.05685949
0.00055389 0.00004209 0.00035183
5.48220679 -11.12087832 -0.59414673
0.00013242 -0.00016507 -0.00012452
-9.81851346 16.92864186 -3.38994411
0.00007609 0.00028471 0.00003287
-12.36351341 5.33475438 -1.20633983
-0.00035904 0.00003505 0.00020031
-3.48548253 -8.32353256 8.10985421
0.00015037 -0.00020169 -0.00019189
21.51658826 -3.56866884 -3.80495056
0.00011619 -0.00012917 0.00028158
6.50681767 11.99847482 14.41529963
-0.00004435 0.00024301 -0.00016189
-8.07568622 3.66649014 3.83080822
0.00009357 -0.00014491 0.00010890
-17.26973520 7.35113441 -2.24048031
-0.00012299 -0.00013871 -0.00016243
4.95239093 13.42645189 8.75898041
-0.00002544 -0.00028388 0.00023903
-10.46470321 1.51427081 -4.17491264
0.00020046 0.00006188 -0.00017720
26.53128658 -25.37164671 -12.11606435
0.00014212 0.00006566 -0.00000775
-6.98082210 -2.65846984 -2.27761674
-0.00031726 0.00030101 -0.00002091
12.76586237 -11.76662488 12.14792961
0.00001031 0.00034373 -0.00014850
-4.43531825 -6.67969440 -9.30359216
0.00000291 -0.00005317 0.00021833
0.17292670 33.92369481 9.45946848
0.00012237 -0.00014954 0.00015121
-17.76088258 -4.56909154 4.80628013
0.00011763 -0.00019004 0.00022066
4.61540277 -8.63294891 -5.00120815
-0.00030788 0.00002671 -0.00011379
-0.67932753 -31.65026066 -6.34732186
-0.00038319 -0.00003403 0.00001939
-4.38046517 -19.08898028 -4.45733824
0.00008618 -0.00033311 -0.00007310
-6.19286480 -8.02086428 -20.37787341
-0.00011163 -0.00015782 -0.00018284
-0.61342101 0.60260601 13.72555816
-0.00018154 0.00023353 -0.00021665
-6.59821850 8.28518782 12.12194558
-0.00007342 0.00010230 0.00012847
1.56806990 -15.54464081 0.89263309
0.00018892 -0.00021595 0.00013368
-8.51480842 -4.80573227 9.29403283
0.00035006 0.00099223 -0.00061259
-6.60529987 -5.58074578 11.48070043
0.00044647 -0.00017831 0.00054903
2.83111393 2.35366609 -4.67793585
-0.00056029 -0.00137547 -0.00070148
5.57732901 1.14630108 -4.57329518
-0.00059066 -0.00021732 -0.00009966
-16.59204238 1.17480608 1.61762632
-0.00031293 -0.00006212 -0.00004871
-16.53611867 4.01829308 2.33713366
-0.00000702 -0.00009846 -0.00121554
20.60123959 -12.15754170 -2.49790254
0.00093123 -0.00056664 -0.00019187
21.69540407 -13.22906662 -5.04246727
0.00051527 0.00050124 -0.00059248
-8.61116250 -14.40577301 7.01790999
-0.00038330 0.00060590 0.00047568
-6.30170756 -14.92232058 8.43540953
0.00121658 0.00033854 -0.00042979
8.85565610 21.38410554 19.42186530
0.00049339 0.00030841 -0.00032693
9.60090625 23.94569119 20.47595247
0.00086637 0.00039836 0.00022195
-12.60569171 -10.31956131 -24.06715593
-0.00029755 0.00010608 -0.00013270
-12.83684221 -8.64651677 -21.52763354
-0.00022200 0.00061336 0.00031373
7.15934472 15.41690820 13.51769328
-0.00043518 0.00002876 -0.00028627
7.52331393 18.22834837 14.13988065
0.00108029 -0.00005059 -0.00019376
0.38956008 5.92142805 -13.65840346
-0.00067006 0.00005483 0.00025191
-1.81310545 6.40741278 -11.74179353
0.00045655 0.00093721 0.00036281
-6.26184068 -1.44278037 11.26303226
0.00013301 0.00026705 0.00037081
-3.84974341 -0.20907153 12.44062853
-0.00100585 -0.00053929 -0.00055766
-0.90387195 -23.53911085 -4.64612299
0.00017768 -0.00024907 -0.00143583
-0.24775153 -21.81425635 -6.82567254
-0.00041320 0.00127684 0.00018812
-6.12204863 12.93391387 1.06923584
0.00008768 -0.00014372 0.00019850
-5.83336563 9.97661121 0.65671859
0.00014020 0.00054810 0.00031330
-13.60158472 -10.59116707 6.61251727
-0.00028654 -0.00013563 0.00006811
-15.50612772 -9.68509262 8.60318956
-0.00082163 0.00057175 0.00117264
3.78704461 -13.21561503 -9.37360914
-0.00062774 -0.00031712 -0.00017364
1.05124738 -14.11896571 -8.28624681
-0.00028932 -0.00096689 0.00038100
12.15207061 9.02025078 21.18890643
0.00064096 -0.00054432 -0.00082027
14.20435442 11.37864472 21.32684341
0.00013906 0.00025602 -0.00037029
1.96084596 -18.94448655 5.91435037
-0.00060453 0.00017139 -0.00049830
0.77531815 -16.25937125 5.78172574
0.00061350 0.00097120 0.00027761
-5.84136306 5.59927403 1.88342946
-0.00124295 0.00040388 0.00077103
-2.97153231 6.24674569 1.71037307
-0.00010158 0.00011321 0.00014285
9.24612377 -3.35236998 10.81794780
0.00004292 -0.00013211 -0.00080219
12.02001697 -3.54774522 11.49579436
-0.00021296 0.00079232 -0.00034015
1.45535846 -4.85702472 9.08697503
0.00069606 -0.00055810 0.00057839
-0.14150951 -6.36098933 6.94542068
0.00039677 0.00029547 -0.00118636
11.32077265 -0.80941992 -16.49508892
0.00023893 -0.00070843 0.00013759
10.78870971 -0.49020599 -19.42567090
-0.00016760 -0.00068588 0.00037729
2.36447789 -10.69615031 -21.97043993
-0.00019417 0.00008553 -0.00039388
4.25897254 -9.26968598 -20.65012107
0.00032280 0.00096141 0.00024786
-23.63892529 -6.84548314 1.95654506
0.00115967 -0.00053699 0.00006394
-24.77412156 -4.11453259 2.12755131
-0.00083749 -0.00099720 0.00003842
-13.82623899 1.96108744 14.15717318
-0.00057933 0.00045698 -0.00046234
-12.00292554 -0.44269744 13.58166500
0.00039780 0.00028903 -0.00043806
-10.60311770 3.46687197 -10.75402819
-0.00072413 -0.00014217 0.00132515
-8.64096104 2.95282762 -12.94636406
0.00021817 0.00076665 -0.00016584
-3.56039248 -16.56695010 -6.48557168
0.00011423 0.00032765 -0.00012283
-4.33034774 -14.86812117 -8.73505200
0.00002958 0.00005018 0.00024653
1.93934555 1.17669035 1.37361436
-0.00020963 -0.00005238 -0.00060482
1.01624065 3.84827438 0.81750269
-0.00012057 -0.00077069 0.00095482
5.95525857 7.83154506 6.08714488
-0.00047571 -0.00053066 0.00021574
4.95883553 8.21309008 3.40406565
0.00045662 0.00027893 -0.00011777
15.71522901 20.76344798 27.40223323
-0.00008539 -0.00029888 0.00034038
18.35260866 22.22182889 27.14551136
0.00017925 -0.00077810 -0.00029586
-0.79816385 10.73578301 5.76906099
-0.00016807 0.00102705 -0.00042822
-3.37727801 9.72167731 5.08083307
0.00011849 0.00028380 0.00097797
8.64306269 6.76787622 15.11838146
0.00088566 0.00080176 -0.00027459
11.49323692 7.42035291 15.98492002
-0.00117556 0.00040441 0.00053465
-8.07595835 7.21516218 -6.89888231
-0.00052487 0.00016914 0.00025705
-9.03991996 5.01205577 -5.43282458
-0.00016461 0.00052757 -0.00017438
5.80843182 -0.50391625 -16.74766185
0.00033794 0.00070423 -0.00010768
6.86804146 1.96237762 -15.00632240
-0.00064771 0.00039848 -0.00100972
12.60409750 18.77667552 5.36129603
0.00002938 0.00053458 -0.00056070
11.94530245 16.31730490 6.85031435
-0.00007866 0.00013599 0.00037905
-11.46598484 9.14219430 3.27114718
0.00054503 -0.00041418 0.00087135
-14.28293422 9.23833833 3.84710715
-0.00039505 0.00054660 0.00110312
6.04692236 4.83514595 -10.55022994
0.00003432 -0.00037039 0.00021133
5.90554603 3.46871727 -7.68886222
0.00078504 -0.00114218 0.00115243
-5.18464740 1.64392206 -14.40049513
-0.00025475 0.00003384 -0.00028480
-4.23234862 4.32265390 -15.06961705
0.00006089 -0.00011699 -0.00046595
-0.83680060 -1.54794242 5.65636031
-0.00007656 0.00023428 -0.00072028
-0.94630598 0.81130288 3.65176401
0.00158630 -0.00034526 -0.00025222
14.40289907 12.79973755 -8.15918304
-0.00092770 0.00035205 0.00076503
15.13978016 14.55062228 -5.59981868
-0.00067420 0.00027762 0.00037510
11.04780305 5.03632927 -13.97138472
0.00004072 0.00057468 -0.00034251
10.19989093 4.45991580 -16.83079380
-0.00024354 0.00009067 0.00030743
10.53969462 -5.37935642 -5.18619847
0.00035524 0.00047527 -0.00011027
7.78543842 -6.14167465 -5.07278263
0.00032556 0.00021663 -0.00078880
4.54575660 -2.09003304 -0.54371058
0.00009066 -0.00004253 -0.00051868
5.14731296 -2.35148250 2.57387315
0.00021675 -0.00029038 -0.00068725
6.96413155 -9.97950120 -0.22841286
-0.00067999 -0.00055175 0.00035401
6.09336603 -12.92261712 -0.64695038
0.00092162 0.00016238 0.00040112
-10.74583490 16.21613004 -2.07908019
-0.00034834 -0.00024799 0.00005176
-8.82242380 18.49440013 -2.58387194
0.00061500 -0.00058642 -0.00076382
-11.28436927 4.22861692 -2.11998903
0.00120117 0.00020261 -0.00042484
-13.14580975 4.30963059 0.10613697
-0.00022618 -0.00019228 -0.00003183
-4.83438159 -8.87223251 6.93372554
0.00020525 -0.00035903 0.00047420
-4.19199068 -7.62217774 9.61355060
0.00041710 -0.00004211 0.00034099
21.72945826 -4.28912523 -2.04074371
0.00004048 0.00048452 -0.00081528
22.07984566 -5.23742671 -4.49292550
0.00025966 -0.00124355 0.00016472
7.93348179 10.91394109 14.94319197
-0.00054936 -0.00050969 0.00069599
5.62208963 12.64614575 16.02525511
-0.00205803 0.00063917 -0.00059735
-8.09900308 2.02213491 3.02482112
0.00134881 0.00045498 0.00027555
-7.47432544 3.30467468 5.64805549
-0.00023995 0.00045348 0.00030045
-15.49201597 6.74971003 -2.15660882
-0.00002551 -0.00026393 0.00026919
-18.21387329 6.02175323 -2.86030362
0.00067412 0.00007517 0.00102314
3.70287572 12.97331040 7.46797772
0.00012756 -0.00067062 -0.00027263
4.33493378 12.92040733 10.39269727
0.00041995 0.00018543 -0.00042494
-9.35488167 0.21599422 -3.32143536
0.00035270 -0.00076883 -0.00044547
-10.59285973 0.86409708 -5.95258402
-0.00059381 0.00016081 0.00067838
27.11734070 -26.70729311 -10.96419945
0.00030941 -0.00043578 0.00149402
28.05562847 -24.76186982 -13.05241679
-0.00025334 -0.00069076 -0.00124947
-6.82805036 -2.51302821 -0.41398611
0.00013981 0.00057544 -0.00067963
-5.16016078 -2.90470691 -2.87469443
0.00027694 -0.00046350 -0.00047374
11.33330945 -12.94438160 12.69073849
0.00040468 0.00050179 0.00023934
12.05472892 -10.62813223 10.71686434
0.00029813 0.00035233 -0.00029147
-4.91942917 -5.27604742 -8.19117569
-0.00049621 -0.00046751 0.00055739
-5.79525383 -7.91718395 -8.60410906
0.00065039 0.00045273 0.00154558
-0.79466955 35.47273541 9.78696471
0.00036358 0.00037844 0.00046821
0.87560403 33.39682163 11.09054194
0.00034172 0.00010130 0.00083552
-19.30883055 -4.35471491 5.86410321
-0.00048836 -0.00050437 -0.00006068
-16.59016440 -5.50260353 5.95820800
-0.00046745 0.00078710 0.00057230
4.45173899 -9.41152416 -3.34368940
0.00078110 0.00096402 -0.00021202
3.05630954 -7.64793719 -5.47825893
0.00027828 0.00055221 -0.00070277
-2.17450418 -31.27738788 -7.34244404
-0.00009941 -0.00058064 0.00044204
-1.10445594 -33.18109039 -5.36763571
0.00117647 0.00063314 -0.00060837
-2.68061480 -19.90953417 -4.50664431
-0.00026548 0.00006622 -0.00029670
-4.39111268 -18.08916536 -2.78205359
-0.00009899 0.00056608 -0.00044569
-7.74657743 -7.51290629 -19.41591408
0.00070936 0.00027630 -0.00062522
-5.29890980 -6.43063090 -20.88889558
0.00077726 -0.00042788 0.00035532
0.80395799 -0.46222132 13.05082367
-0.00005754 -0.00077617 -0.00031348
-0.60946143 2.19559298 12.91664382
-0.00082207 0.00070869 -0.00066361
-7.89362557 9.63609559 12.08022606
0.00079001 -0.00030028 -0.00052692
-7.31386559 6.64310635 11.52161125
-0.00096148 -0.00023563 0.00040377
0.10256416 -14.52887481 1.69353879
0.00128895 -0.00014995 -0.00018491
2.00768798 -14.57950134 -0.61231531
0.00007585 -0.00109068 0.00024810