First atomset in PBE400 file s0023/md048.r
-1.35411023 11.23951387 15.41506513
-0.00026953 -0.00021964 -0.00006820
7.41472109 3.83656388 2.61494900
-0.00013556 0.00009909 0.00011413
7.27819327 2.68725413 16.96210774
-0.00014592 0.00000459 -0.00017123
-0.30203876 -0.99717553 -16.71145044
-0.00009018 -0.00008113 0.00050447
2.94710622 4.35831866 -27.51283537
0.00017528 0.00051394 0.00024581
-6.35411345 -9.11588632 10.80184864
0.00014215 -0.00028074 0.00001483
6.92358221 15.57991017 -19.43843919
0.00004717 -0.00015848 0.00016733
17.92934018 14.58967119 -3.72405163
0.00044707 0.00014623 0.00015839
11.60149098 -13.08597503 -13.62687631
-0.00026296 0.00012375 -0.00014544
7.82422958 6.63222120 -9.57781958
-0.00032480 -0.00000679 0.00009638
-13.27705327 -2.32749728 -0.95146208
-0.00008614 -0.00006622 -0.00045052
15.81011323 -2.89618132 -31.81727227
0.00002722 0.00016437 0.00012422
-9.73264245 -16.06009378 -1.88613674
-0.00028804 0.00001717 -0.00006415
3.52191440 12.36290265 10.63902667
-0.00026253 0.00038853 0.00014200
-2.12258390 1.50593093 1.76671776
-0.00001799 -0.00017820 -0.00034923
-18.35525209 9.25796660 19.79933285
-0.00008654 -0.00012422 -0.00006642
-3.67684639 -15.34334098 0.06124717
0.00025207 0.00008930 0.00013271
-24.28551853 -2.67553126 -6.80373268
0.00027480 -0.00002309 0.00006690
-12.10059135 -4.97788160 -9.29078753
-0.00036946 0.00037813 -0.00000504
4.75165371 19.95461682 5.03200765
-0.00006036 -0.00004016 0.00011695
-1.85233581 0.93541772 13.32012688
0.00017241 0.00026895 0.00001149
-7.03089402 -13.85428912 -10.41834209
-0.00000275 -0.00057047 0.00001095
3.90959892 8.66837078 -19.40935158
-0.00018415 0.00016748 0.00026063
-8.29555142 11.03455898 5.99568504
0.00017674 0.00013450 0.00003132
8.83532944 -15.57488932 -17.67683483
-0.00008844 -0.00005575 0.00021154
11.85524079 18.03077019 2.95871719
0.00023360 0.00007839 0.00011128
8.63709654 4.31277130 9.65089751
-0.00003784 0.00021279 -0.00035846
5.24650077 -1.50487200 0.29592296
-0.00003544 -0.00009350 0.00013645
2.77720348 7.25285398 -9.47638907
-0.00027767 0.00000979 0.00024330
15.49612666 4.24907421 -5.29411434
0.00007910 -0.00006183 -0.00006031
-1.30725147 -19.37279582 -6.21819402
-0.00009766 0.00027033 -0.00030825
-0.33044114 3.78562241 -14.38625422
-0.00021745 -0.00006841 0.00023339
1.48849137 5.28104776 0.94775122
-0.00007043 -0.00028048 -0.00015057
12.69258699 5.62480768 13.87682776
-0.00043838 -0.00021804 -0.00006754
-9.72080418 -20.43658994 1.35933242
-0.00005437 0.00007375 0.00031158
4.16047013 -10.80417050 0.42889865
-0.00046872 -0.00028814 0.00015171
20.78636448 -5.42837838 -16.15869342
0.00003920 -0.00024257 -0.00000410
-7.02722594 0.57195959 11.53616911
0.00013211 0.00016589 0.00001906
17.15702488 -17.33483179 4.28710916
0.00033245 -0.00000031 0.00005881
0.15158670 -2.40300061 -1.19578893
0.00002706 -0.00033292 0.00003635
-8.08174668 -4.77663830 8.20067271
-0.00023678 -0.00007663 -0.00016275
-2.92736794 -10.53900604 30.35805484
-0.00014574 -0.00017787 0.00007192
-17.53548963 -10.78813873 -7.88913859
0.00001756 0.00006787 0.00014356
-14.98434517 -18.32241980 -2.66046619
-0.00046640 -0.00055572 -0.00021305
-27.94986800 8.58113632 -5.18716828
-0.00013408 0.00002219 -0.00014044
-15.44699394 -9.31374425 8.94024920
-0.00007733 -0.00031788 0.00023372
-7.17486435 -3.44781480 -3.15758998
0.00006644 0.00014725 0.00039160
-3.97742261 16.41107256 15.44557505
-0.00010140 0.00043080 -0.00010348
-9.40332173 -9.82726890 1.88725815
0.00069120 -0.00014270 0.00008627
3.06664128 -2.15861155 -11.46367374
0.00043220 -0.00016674 0.00057833
10.97670161 1.50764519 5.71661229
0.00032966 -0.00013732 0.00013262
0.80098673 -7.21267927 12.24953540
0.00036334 -0.00016868 0.00024793
6.54261241 -0.09687198 -14.60659259
0.00032174 0.00023010 -0.00020394
9.80188872 19.39065187 9.43786117
-0.00012941 -0.00013235 -0.00002345
-16.97122270 -3.40311167 -6.85233605
-0.00012071 -0.00015575 -0.00014820
-4.34933876 0.99559255 -2.97354050
-0.00046670 -0.00012878 0.00011676
-5.44845157 -18.21607573 -14.56570176
0.00018467 -0.00016416 -0.00009550
-12.70240733 13.50441437 15.10738052
-0.00011244 0.00034515 0.00004383
-3.31442362 12.79581952 1.17606137
-0.00003148 0.00019735 -0.00032492
0.50004386 8.90939776 -15.38456449
-0.00001268 -0.00013069 0.00029709
3.04120625 -7.02132250 18.12998810
-0.00009122 -0.00022137 -0.00020397
-10.09322242 -10.84402424 19.86202515
-0.00021563 0.00013696 -0.00034377
-23.10329077 -7.54425029 -1.04404544
-0.00001842 0.00002586 -0.00006807
16.32980434 -1.77721437 1.80510032
-0.00027949 0.00008172 0.00034942
-2.35283851 11.08697364 13.79873900
0.00050400 0.00092649 -0.00002535
-2.53963324 10.39244935 16.54742174
0.00042022 -0.00046324 -0.00028773
8.87923944 4.00807649 3.79403332
-0.00000482 -0.00028679 0.00025611
6.34374922 5.22412427 2.88375881
0.00022339 -0.00090947 -0.00164094
7.24379913 3.81596459 15.40598968
-0.00044764 -0.00000112 0.00107852
8.26096207 3.34289587 18.42716439
0.00100792 0.00109211 0.00006470
1.39878653 -1.61953997 -17.32340803
0.00059839 0.00043269 -0.00119123
-0.98154815 -2.70559742 -16.25745405
0.00043048 0.00065380 0.00078377
2.58555420 4.22522270 -25.63489370
0.00067497 0.00042709 -0.00039974
4.48878402 3.67654989 -28.09911856
0.00019453 -0.00012711 -0.00042622
-5.59900098 -8.51753425 12.47617897
-0.00005290 0.00037636 0.00018529
-7.71195358 -10.15538319 11.53005506
0.00043914 -0.00000854 0.00005733
6.08135735 14.62102384 -20.92324601
0.00035450 0.00057749 0.00016756
7.35281927 14.75199750 -17.77948952
-0.00013044 0.00025682 -0.00057529
16.41891904 13.36746943 -4.02205191
0.00037213 0.00041326 -0.00012919
18.50192898 14.25498221 -2.08038630
0.00006044 -0.00043151 0.00094852
12.61143033 -14.23766731 -12.48872244
0.00037088 -0.00020677 -0.00048620
12.73006676 -12.88481973 -15.38453831
-0.00096252 0.00005229 0.00091646
7.77387231 5.88734925 -11.28382940
0.00065387 0.00083862 -0.00005456
6.07453541 7.16839446 -8.96303673
0.00162432 0.00052234 0.00132032
-13.45195362 -2.88652691 -2.71768232
-0.00023417 -0.00043097 -0.00076488
-15.09193085 -2.18767737 -0.42346577
-0.00011338 -0.00071076 0.00006829
15.69629735 -2.57787472 -29.96129039
0.00137177 -0.00020884 0.00010101
14.19449940 -3.82264412 -32.33281558
-0.00028038 0.00036675 -0.00028132
-9.72076074 -17.09379619 -0.30253829
-0.00006262 0.00063839 0.00095702
-9.50729510 -17.36886334 -3.25522013
0.00016310 -0.00004414 0.00014879
2.19897283 13.63398894 11.11891572
0.00067731 -0.00045971 -0.00048264
4.20715720 11.95912596 12.28196370
-0.00036673 0.00085241 -0.00048064
-3.73201246 2.44612083 2.34670083
0.00006082 -0.00085235 -0.00091114
-1.52823793 0.45100617 3.24948838
0.00086001 -0.00018240 -0.00020662
-16.87040330 8.01363340 19.80248295
-0.00061913 -0.00075397 -0.00040718
-19.75995031 8.03864650 19.55770823
0.00008469 -0.00034517 -0.00077068
-2.03020041 -16.11918873 -0.15115606
-0.00015184 0.00019890 0.00042827
-4.39129610 -16.06898777 1.54857650
0.00034781 -0.00005668 -0.00035192
-25.52162229 -4.14508182 -6.94817351
0.00089939 -0.00103405 -0.00071892
-24.90514580 -1.31390649 -7.88175221
0.00056810 0.00199033 -0.00113448
-13.43872826 -4.13122427 -8.33633830
-0.00016045 -0.00024883 0.00063143
-12.43003044 -6.98139824 -9.10593220
-0.00001306 -0.00071519 -0.00033210
5.51560527 21.24090791 6.12029899
-0.00010741 -0.00033003 0.00009438
5.88622458 18.44546345 5.00526730
0.00076640 0.00016447 0.00049520
-1.78964094 2.27904356 14.79199284
0.00017735 -0.00006778 -0.00031227
-3.56385567 0.57483083 12.65612906
0.00101957 -0.00004781 -0.00036044
-7.69908903 -15.64165353 -10.67771289
-0.00005990 -0.00000708 -0.00162160
-6.84737084 -13.71234891 -8.53918775
0.00018302 -0.00131634 -0.00075451
3.82533533 10.32481952 -20.21537550
0.00090797 -0.00005465 -0.00100107
3.00757026 8.92416119 -17.69013777
0.00107241 0.00046810 0.00021045
-7.81540081 9.30483575 5.10753245
-0.00062624 -0.00065898 0.00009341
-8.57932656 12.27262918 4.59589674
0.00026702 0.00004800 -0.00089532
7.21783242 -15.01818349 -18.27906838
0.00029369 0.00098701 -0.00028768
9.60395875 -14.41675251 -16.43283471
-0.00011557 -0.00000455 0.00104152
10.37247673 17.12241464 3.42311397
0.00032860 0.00014322 0.00034984
11.12317947 18.82467203 1.48841624
0.00000857 0.00010453 -0.00015966
7.33674153 3.12869145 9.26993711
-0.00007002 0.00017281 -0.00012803
8.67633069 5.70224529 8.35723240
0.00020395 0.00105206 0.00037535
5.57196459 0.17240586 0.90170797
0.00009193 -0.00063844 -0.00092782
4.92907057 -2.44765171 1.86111519
-0.00058810 -0.00057950 -0.00083756
1.97343013 5.62051231 -9.27476981
0.00029555 -0.00016246 -0.00005291
1.35318135 8.45845151 -8.95944777
-0.00009784 0.00055537 0.00041695
14.65077635 3.76191040 -6.89887479
0.00082946 -0.00010274 -0.00006739
16.62207660 2.89410514 -4.85172389
-0.00001252 0.00119449 -0.00009509
0.32153614 -19.30774827 -5.18677653
0.00034015 -0.00099309 0.00033971
-2.38169978 -20.12233038 -4.87131769
-0.00083817 0.00044936 0.00012727
-0.99096498 3.38148966 -12.73402929
0.00018922 -0.00061346 -0.00096503
-0.15790145 2.30858817 -15.44024667
0.00065351 -0.00007050 0.00009028
1.85971579 6.34611549 2.40599012
0.00036789 0.00032168 -0.00005873
0.34516166 3.89213682 1.44606576
-0.00046110 0.00008122 -0.00076534
10.96944914 6.10901664 14.17370710
-0.00082342 0.00113391 0.00080441
12.36310637 3.94169064 13.27927257
0.00017322 0.00022218 -0.00005818
-9.23139749 -22.12300298 0.67877813
0.00036806 -0.00000543 0.00084836
-10.75272089 -20.85681806 2.81028652
-0.00067673 0.00060064 -0.00018572
4.21297527 -12.17443643 -0.89723227
-0.00009683 -0.00019755 0.00110014
2.62772443 -9.78771998 -0.34006939
-0.00022282 0.00157556 -0.00081631
21.16503873 -7.23185009 -16.01521847
-0.00001108 0.00107254 -0.00019141
18.99921303 -5.23910164 -16.00563066
0.00002212 -0.00102922 -0.00066173
-7.20839781 -0.87231326 12.82201523
0.00022728 0.00068300 0.00014409
-7.24084076 -0.57412492 9.96158674
-0.00072148 -0.00082633 -0.00055788
16.20225316 -18.67540598 3.14087697
0.00013262 -0.00025230 0.00006517
17.60638025 -17.97095066 5.92376483
0.00050251 0.00000045 0.00074885
-0.31431099 -2.42100885 -3.00294772
0.00055225 0.00049703 -0.00131724
1.96869943 -2.37393002 -1.30708691
0.00036702 0.00012153 -0.00031752
-7.88193058 -6.54299408 8.84329389
-0.00030285 0.00054530 0.00012695
-9.60979223 -4.80478983 7.29851516
0.00014564 0.00058099 0.00044637
-4.56544876 -11.11158484 31.32914756
0.00066526 0.00019420 -0.00167957
-1.64317984 -11.72444360 30.83300764
-0.00059189 -0.00011454 0.00014064
-17.91232971 -11.95856265 -6.36166006
0.00017575 0.00071513 -0.00022741
-18.30356734 -9.31422678 -7.21272996
0.00168475 0.00007129 -0.00011335
-15.03818126 -19.02467483 -0.83478223
-0.00030708 0.00058488 -0.00063525
-13.48397921 -17.22307824 -2.66493746
0.00052505 0.00060434 0.00028609
-28.54197796 8.48823290 -3.46937339
-0.00040910 -0.00018473 -0.00025561
-27.47597322 6.85541835 -5.74105650
0.00080060 -0.00016583 -0.00034748
-14.19143869 -10.55763816 9.75965074
0.00046832 0.00034801 -0.00065193
-17.20040006 -9.77229793 9.64660630
0.00046455 -0.00050762 -0.00004465
-7.08654343 -3.25108609 -1.29561819
0.00038182 0.00123438 0.00010037
-7.06204683 -5.28236860 -3.49148336
0.00060703 0.00042662 0.00034024
-4.04570603 15.22703928 16.83674556
0.00026975 0.00021745 -0.00131354
-5.13631326 17.75008755 15.79797889
-0.00082051 0.00048750 0.00005917
-9.49703957 -10.11720440 0.20093506
-0.00067883 0.00109297 0.00047040
-10.05596081 -8.08744414 2.10794509
-0.00013051 -0.00059057 0.00050709
1.62530956 -1.23819132 -10.66527014
0.00018909 0.00138269 -0.00020777
4.29438985 -2.50497322 -10.09709863
0.00014295 -0.00062771 -0.00143071
9.84761234 0.27814771 6.66785654
0.00007778 0.00032192 -0.00069830
11.41640640 2.92663590 6.84569998
-0.00041338 0.00036208 0.00017949
-0.51328447 -7.13180668 13.46206029
-0.00080396 0.00051563 -0.00007364
1.51046562 -5.54891020 12.13404243
0.00078187 -0.00011187 -0.00001035
7.69875278 -1.59573666 -14.30264717
-0.00020619 -0.00068707 -0.00038993
5.07688588 -0.44714766 -13.42443836
0.00006418 0.00036741 0.00098689
9.00006191 17.76509298 9.69670659
-0.00022890 0.00023099 -0.00046811
10.81169980 19.55284271 11.00180876
-0.00054245 0.00068091 0.00035553
-18.05593446 -4.46023011 -5.80911818
0.00044222 0.00075229 0.00041809
-16.85470633 -1.53509061 -6.21982341
0.00051417 -0.00034610 0.00040892
-2.92289483 0.68143414 -1.69050292
-0.00027768 -0.00082454 -0.00022962
-4.99842682 -0.67985443 -3.18626902
0.00010820 -0.00061893 -0.00104455
-6.08092810 -19.80403689 -13.80128210
0.00056809 -0.00051798 -0.00033906
-3.59809343 -18.33792780 -14.26245386
-0.00080628 -0.00095252 -0.00088406
-11.83318807 12.32950576 14.05142964
0.00044190 -0.00011516 0.00077013
-14.60729164 13.33153261 15.06754534
-0.00005135 0.00004105 0.00047602
-3.26661291 11.21550419 0.31827425
-0.00029626 0.00034381 -0.00035095
-3.16296464 12.34828472 3.07720608
0.00027919 -0.00088779 -0.00049373
0.35679066 7.10480579 -15.15651806
-0.00044498 -0.00031875 0.00010348
1.82804076 9.36019495 -14.06794241
0.00034891 -0.00039763 0.00086379
2.03074145 -7.56305605 19.59903546
0.00078052 0.00089397 -0.00005499
1.80132806 -6.22175991 17.04245051
0.00016420 -0.00011686 -0.00031293
-11.05461555 -10.87419725 18.37623250
-0.00066228 -0.00094396 -0.00110657
-10.14907444 -12.69314789 20.56543875
-0.00028528 0.00028001 0.00081850
-23.18460599 -5.67960413 -0.81613326
-0.00027979 -0.00025417 -0.00123752
-24.31385078 -8.64472039 -0.23887945
-0.00031096 0.00010680 -0.00002195
18.07080003 -1.30550848 2.24207703
-0.00005498 0.00011984 -0.00016791
15.77742616 -2.84111285 3.22806154
-0.00009134 -0.00150354 0.00021492