First atomset in PBE400 file s0001/md071.r
10.47867522 11.72887431 -6.40541609
0.00004230 0.00011536 -0.00025306
32.21638404 18.74360468 15.60852651
0.00007740 -0.00001675 -0.00023780
-4.80039888 -11.16796486 -5.08725169
0.00006388 0.00000320 -0.00008533
0.53638076 14.59734044 -9.12433672
0.00011626 0.00028383 0.00008852
-6.53516330 0.76329241 0.68980235
-0.00018201 -0.00025969 0.00005140
5.57789864 -12.27788478 -8.11346078
-0.00026321 -0.00008026 -0.00023227
0.40777758 -4.12862550 -25.88116761
-0.00025611 -0.00001399 0.00008206
-7.60270496 -6.12285026 -2.31710414
0.00036877 -0.00011173 -0.00004374
-17.43696173 -6.96355147 -3.64974837
-0.00025366 0.00006183 -0.00021895
26.97702375 -9.75814917 -13.13408741
-0.00036669 0.00012955 0.00011619
-15.67376801 23.59648944 16.12960710
-0.00017628 -0.00018864 0.00013228
-17.87515768 -2.27927619 -20.97536889
-0.00006740 -0.00022460 -0.00034500
19.02068282 5.36675068 -0.26117583
-0.00009298 -0.00011466 0.00037833
7.12023153 11.03068308 -15.42604573
-0.00003840 -0.00002840 -0.00013579
-6.74085559 23.71103866 -6.47098684
0.00024925 -0.00006537 0.00006407
-18.53430406 -6.86401359 4.78821873
-0.00010864 0.00007917 -0.00005103
13.12805098 16.04842894 16.15535864
0.00020937 0.00005463 0.00017441
-6.49944884 -10.00875340 0.75685482
-0.00018853 0.00024546 -0.00024706
0.66129265 2.68692220 -4.75687211
-0.00008398 -0.00013887 0.00002013
4.50421358 8.79696889 24.05144518
0.00023203 0.00014442 -0.00012609
6.03591379 5.75535541 3.81645464
-0.00054339 -0.00010581 0.00012855
-8.76335693 7.03356096 4.57129132
0.00057217 0.00011050 0.00032822
-3.80667768 -16.84795845 6.07137793
0.00000764 0.00019701 -0.00014134
-0.87495983 -23.01216794 23.11740530
0.00003061 0.00016354 -0.00001237
13.26758459 -0.65210999 -10.23945756
0.00004314 -0.00021882 -0.00006029
0.65173788 14.84159104 -0.28499371
-0.00018768 0.00012725 0.00010224
-8.95455066 -6.79489080 3.93771679
-0.00011944 -0.00013566 0.00024824
3.74074936 7.07189579 -4.26363164
-0.00014409 0.00012364 -0.00005981
13.42730597 4.95082614 9.03352675
0.00008937 0.00000462 -0.00012189
-15.85861212 -1.75997009 7.17704200
-0.00001532 0.00001599 -0.00021734
-5.87893514 -17.64796038 11.78066883
-0.00012267 0.00031889 -0.00004401
-11.13872125 0.89577829 5.99309629
-0.00038952 0.00014857 0.00030034
-12.96069342 3.88581414 1.18300722
0.00002464 -0.00011898 -0.00033337
0.18980314 -11.89424808 -4.37438011
0.00007836 -0.00005963 -0.00025523
6.69307965 4.15952175 8.92735892
0.00005596 0.00052533 -0.00010252
-17.66844695 2.36591502 -1.51716060
-0.00027954 0.00012834 -0.00009027
2.85549874 -0.01733150 -8.05244984
0.00014757 0.00007976 -0.00041931
8.84667725 -25.47410658 22.00112807
-0.00006940 -0.00021937 -0.00046184
-1.36405011 -22.07496180 8.39485986
-0.00039757 -0.00001067 -0.00053238
-1.88015810 -12.72023389 9.55066716
-0.00003780 0.00005189 0.00035006
7.45516576 -29.44816499 9.69647254
-0.00024093 -0.00011911 0.00021112
-0.28653040 -15.47868119 2.26754716
-0.00015476 -0.00002044 0.00025366
-27.11868922 -3.76959629 -5.48694095
0.00017181 0.00009228 -0.00002553
9.64090593 7.64589681 11.65068740
-0.00011080 -0.00003132 0.00033004
-11.40207804 -12.22690684 -22.59171640
0.00001883 -0.00006700 0.00031146
7.22014250 13.50661650 1.10826936
0.00010262 0.00002916 -0.00026239
-6.74983404 7.55684397 19.67387434
0.00006071 0.00019693 -0.00017088
13.25371733 11.72776098 -12.12485557
-0.00007552 -0.00015322 -0.00007891
-0.20122338 15.49776033 6.59048065
0.00021087 0.00023194 0.00010204
-8.05683509 -6.01084208 -11.42316087
0.00005177 -0.00001688 0.00021572
-7.35425122 -1.82997243 -18.70520821
0.00027177 0.00000071 -0.00024698
17.58939043 10.83087870 -9.91584487
0.00007977 -0.00016020 0.00056545
-2.37746936 12.32730601 -20.20457282
0.00007857 0.00013214 -0.00005655
-3.73037170 4.38811087 16.66584505
0.00022089 0.00008572 -0.00001192
-2.19135547 -3.41846050 8.67678646
-0.00004610 0.00012304 0.00011182
12.22930274 -7.74544311 -15.17858987
0.00045209 -0.00031716 0.00008557
9.03983126 4.95271759 15.78709391
0.00023370 0.00016512 0.00004684
1.89280514 2.88651303 -19.06294370
0.00017961 0.00000521 -0.00042101
-22.13143982 7.48836898 -10.85817172
0.00036305 -0.00015190 0.00040913
10.98670283 7.28288429 -2.96418237
0.00005923 0.00013690 0.00009769
3.21527600 -5.20528932 -7.10142589
0.00013281 -0.00034824 0.00002951
13.66284034 -1.40441115 -2.19983940
0.00007199 -0.00003842 -0.00000228
-3.48041852 -5.89940491 -10.33434103
0.00004558 -0.00015263 -0.00038347
2.43298544 -20.68729779 11.29237063
-0.00022998 -0.00016875 0.00010975
10.17841948 10.64386882 -4.92625573
-0.00099186 0.00038050 0.00099597
11.53146630 10.76220972 -7.62643856
-0.00022474 0.00066555 0.00038815
33.78020961 17.85340590 16.21841466
0.00006465 -0.00107716 0.00087725
32.13438257 18.89425860 13.81102153
-0.00025023 -0.00052229 -0.00024419
-4.97891351 -10.13914247 -3.63375013
-0.00155768 -0.00029961 -0.00002459
-2.91018383 -11.42535102 -5.11213009
0.00100530 0.00035681 -0.00020591
1.28783016 16.08128265 -8.29430378
-0.00033467 0.00068140 0.00044250
0.36229651 13.29822192 -7.91943631
0.00082551 0.00015474 -0.00119961
-6.53565471 2.64031011 0.46687581
-0.00008326 0.00084832 -0.00005859
-6.91762885 0.11240644 2.51260399
0.00069587 0.00058303 -0.00029296
5.20517380 -11.22600581 -9.57163573
-0.00018828 0.00009390 0.00031405
7.09540434 -11.56540430 -7.28334835
-0.00160492 0.00022952 -0.00099578
0.04838774 -5.42214293 -24.69006123
0.00007263 -0.00104428 0.00003204
-0.10003340 -2.45029236 -25.02519246
0.00069759 -0.00058102 0.00039663
-8.39261902 -4.52676643 -1.61697881
0.00094819 0.00023717 -0.00035223
-8.82103574 -6.57739672 -3.79857518
-0.00031930 -0.00096938 0.00000972
-16.68865677 -5.32990830 -3.08286461
0.00002489 -0.00120388 -0.00026935
-16.67788338 -8.26208369 -2.52567364
-0.00030001 0.00018318 -0.00039563
28.05452442 -8.17385479 -13.26789636
0.00032982 0.00119215 -0.00056238
25.90979999 -9.64589992 -11.42603915
0.00000913 -0.00048395 -0.00075360
-17.47223263 23.73737026 16.22476337
-0.00015604 -0.00031331 0.00052400
-15.20389453 21.67071793 15.88072676
-0.00006131 0.00105533 -0.00008972
-19.57391030 -1.85631249 -21.69047594
0.00059833 0.00095007 -0.00079615
-16.57209798 -2.04727106 -22.35517960
-0.00034100 0.00022347 -0.00030072
18.32075142 6.44708408 -1.67853396
0.00090392 -0.00039691 0.00076644
20.42702724 6.38413799 0.53158059
-0.00000755 -0.00041239 0.00014515
7.34516549 10.50240626 -17.14228039
-0.00002574 0.00041164 0.00040885
5.63875908 12.20396528 -15.28772812
-0.00068998 0.00131352 0.00003173
-5.64376523 25.19066674 -6.24589188
0.00060294 -0.00057157 -0.00069807
-5.65544756 22.29812869 -6.48788761
0.00079913 0.00064893 0.00008949
-17.67819358 -6.84628479 6.41638551
-0.00020053 0.00002929 0.00035995
-18.28560745 -5.21784889 3.81172632
-0.00006041 -0.00032098 -0.00053959
12.53989375 14.31197037 16.09777828
-0.00119318 0.00089636 -0.00029403
13.76074502 16.69751078 14.57836791
0.00021105 0.00005668 -0.00034564
-6.80699936 -8.32333020 -0.18532817
-0.00077720 -0.00037388 -0.00070412
-8.25131330 -10.72657949 0.89515580
-0.00060747 -0.00010656 0.00021278
1.45340896 4.26037611 -4.39968798
-0.00104335 -0.00041171 0.00026572
1.57736626 1.77760977 -6.11950165
0.00118230 -0.00007752 0.00058937
2.71253527 8.87179562 24.79092674
-0.00200890 -0.00045752 0.00119137
5.55933299 7.58628079 25.14926285
0.00070310 -0.00055866 0.00039512
4.90235297 4.32566443 3.81744564
-0.00036432 -0.00018851 -0.00105373
7.64388819 5.08065266 3.23936144
-0.00064050 0.00031285 -0.00027117
-9.10687224 6.53847093 6.32203000
0.00038219 0.00049216 0.00063865
-9.24794605 8.67266708 4.14506335
0.00010185 -0.00068509 -0.00026778
-3.61893230 -15.29942685 7.19859150
-0.00053210 -0.00055418 0.00042701
-5.45768677 -16.52686743 5.23426810
0.00083695 -0.00069307 -0.00033318
-1.07613822 -21.88816267 21.51020931
-0.00100875 -0.00040228 0.00018138
-2.84794981 -23.16685068 23.76921911
-0.00045271 0.00020002 -0.00067115
11.68219618 0.15312916 -10.31432665
0.00096218 -0.00018978 -0.00048140
13.62124145 -0.34326792 -8.40971666
0.00217714 -0.00094050 0.00009731
2.37726694 15.20928298 0.21187216
-0.00001223 0.00068583 0.00053662
-0.07889833 13.73889359 0.98161283
0.00053057 0.00049540 0.00038386
-8.03156420 -5.19077608 4.36675405
-0.00010293 0.00001527 0.00027022
-7.72508159 -7.76562518 2.95311780
0.00097830 0.00022218 -0.00004690
4.13385720 7.88722106 -2.43393908
0.00009434 -0.00009985 -0.00058608
4.90599537 7.68652029 -5.58136408
-0.00039084 -0.00005755 -0.00010627
12.02305997 5.90965960 9.73404766
0.00073137 0.00068350 -0.00071870
14.86959759 4.92841499 10.24228339
0.00006226 0.00017820 -0.00041303
-16.57239982 -1.24244186 5.44385126
0.00036418 -0.00002346 0.00056690
-16.19351769 -0.22002733 8.15046528
-0.00031472 -0.00043748 0.00133949
-5.97255783 -15.84014332 12.73858437
-0.00105982 -0.00011200 0.00090627
-4.60198086 -17.25667841 10.45829380
-0.00013575 -0.00120833 0.00047064
-11.95225095 -0.43025974 7.13127723
-0.00002382 -0.00000976 -0.00024378
-10.90035741 2.31783810 7.28898513
0.00011618 -0.00025077 -0.00064182
-11.22735935 3.97295525 1.79618078
0.00014419 0.00067946 0.00038834
-13.48070251 2.22804979 0.60257934
-0.00028841 -0.00044393 -0.00045804
0.40428081 -11.03004909 -2.67930139
-0.00055223 0.00025157 -0.00053853
1.18632831 -13.53892311 -4.55434600
-0.00000560 -0.00013072 -0.00115896
7.40233464 5.40803085 10.01161274
-0.00036276 0.00058676 -0.00058848
6.41448865 4.83929641 7.20570143
0.00080433 0.00064839 0.00020005
-17.75839629 4.09281362 -2.01190234
0.00029716 -0.00010547 -0.00124522
-19.32914606 1.82003746 -1.87704158
0.00044413 -0.00031142 0.00060930
2.99975609 -1.81301324 -7.81862373
-0.00020559 -0.00025951 -0.00035173
3.07163535 0.63743235 -9.82603301
-0.00037604 -0.00007873 -0.00006254
10.82919195 -25.33899011 21.70445362
-0.00085206 0.00060380 0.00062156
7.94433372 -24.38223007 20.78089973
0.00021919 0.00027198 0.00118746
-2.60134366 -20.79332703 8.12517849
0.00047970 0.00012133 0.00080426
-2.02276616 -23.80931323 8.39830008
-0.00024050 -0.00033721 -0.00049713
-0.27775545 -13.61058971 10.42766687
0.00045331 -0.00136912 0.00024563
-2.91559641 -12.46851331 11.07666165
-0.00089473 -0.00014048 0.00052908
8.85658687 -30.38334587 8.72419499
-0.00025152 -0.00080290 0.00026189
7.60198376 -27.67973252 8.98283097
0.00040780 -0.00029833 0.00068576
0.03874729 -16.79775178 3.70978703
0.00026853 -0.00064282 0.00090066
-1.50949314 -14.23536598 2.91433099
-0.00017586 -0.00018209 -0.00043329
-25.51696246 -4.10891364 -4.42978763
0.00003213 0.00038461 0.00039323
-28.28915848 -4.69253046 -4.44044287
-0.00037882 0.00031517 0.00190087
9.29055962 6.61342437 13.32457637
0.00024335 0.00081431 0.00096049
8.45458014 9.04343702 11.59742902
-0.00035841 0.00056568 0.00058783
-13.09880653 -11.44908960 -22.62114726
-0.00024391 -0.00019652 -0.00066820
-11.29120285 -13.63358965 -23.77581666
-0.00007823 0.00029926 -0.00065202
6.59486443 14.43563716 2.72329057
-0.00030145 0.00108425 0.00032609
6.30111766 11.96460881 1.10793624
0.00015194 -0.00062268 0.00104234
-5.56070284 7.14253208 18.26056180
0.00033800 -0.00139445 0.00078749
-6.43355584 9.44966555 19.78496073
0.00042503 -0.00017844 0.00012569
12.42293193 10.12846556 -12.48711283
0.00039888 0.00001807 -0.00060625
12.90373704 12.97979726 -13.42955044
-0.00039030 -0.00027657 0.00018490
1.49045884 15.55105406 5.77378372
-0.00021187 -0.00115598 0.00069572
0.00387365 14.08997564 7.86131944
-0.00054056 -0.00018981 -0.00006652
-8.15852173 -4.25414301 -11.48531728
0.00012832 0.00061910 -0.00069688
-6.29666451 -6.44442435 -11.16991236
0.00085689 0.00064528 0.00006156
-5.56604810 -1.69664128 -17.90850507
0.00060570 -0.00002749 -0.00043379
-8.56576341 -0.52462542 -18.02262956
0.00063542 -0.00022671 0.00025559
16.06759210 11.23394032 -11.07810156
0.00080448 0.00033463 -0.00063463
18.02882073 12.01432592 -8.52480956
0.00027294 0.00038959 0.00131737
-1.95120509 13.80935900 -18.96815138
0.00053781 0.00076082 0.00004321
-4.08399979 12.70378537 -20.92900225
0.00012925 -0.00003898 0.00056321
-4.00488453 4.80549254 14.80973536
0.00036822 0.00002630 0.00075753
-2.14912613 3.57756680 16.99251157
-0.00012938 -0.00021418 -0.00035044
-2.61135346 -4.21124952 10.37342991
0.00022010 -0.00146736 0.00068254
-1.15606965 -4.65862056 7.81671914
-0.00056271 0.00072539 0.00115497
13.00891939 -7.54610399 -16.92139567
-0.00098023 -0.00038996 0.00006506
12.95085126 -6.17069735 -14.58465612
-0.00139194 0.00045069 0.00013627
8.83130726 3.07156319 16.12101489
-0.00002619 -0.00048800 -0.00110027
9.18620607 5.81591021 17.44665806
-0.00073131 0.00010317 0.00018571
0.96811161 2.24824607 -17.65354205
-0.00015161 0.00013571 0.00021176
1.09904836 2.10681962 -20.54218630
0.00067080 0.00075973 0.00095498
-21.84536108 5.62068753 -10.91810359
0.00006726 0.00022189 0.00004465
-20.53083118 8.02624240 -10.16129000
0.00033937 -0.00053316 0.00000206
10.67835101 5.90679577 -1.65110000
-0.00017496 -0.00077838 0.00005523
12.86316150 7.17306509 -3.12466565
-0.00001791 0.00025388 0.00078452
3.12292575 -5.53092296 -5.32600136
0.00068264 0.00056513 -0.00037231
5.04380226 -5.12986793 -7.36843514
0.00058602 0.00016724 -0.00031050
14.34831314 -0.82680769 -3.90330773
0.00107315 0.00079986 -0.00086252
14.95856715 -0.42732387 -0.89450548
-0.00044595 -0.00009204 0.00004901
-3.34326296 -5.25418630 -8.60998335
0.00007954 0.00011815 0.00068454
-2.29801021 -7.43347211 -10.07372092
0.00054845 -0.00085094 0.00005139
3.87761998 -20.45005197 10.26090709
-0.00011521 -0.00063431 -0.00076987
1.10995666 -21.29062858 10.24906080
-0.00100106 -0.00091695 0.00034855