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     Conf.     atoms         Ref. total energy(Ha)           NN total energy(Ha)     E(Ref.) - E(NN) (Ha/atom)
         1         1                   -0.10185257                   -0.09956402                   -0.00228855
         2         1                   -0.10469430                   -0.10492525                    0.00023095
         3         1                   -0.12142614                   -0.12395849                    0.00253235
         4        16                   -1.47339889                   -1.46901606                   -0.00027393
         5         1                   -0.10168036                   -0.10156085                   -0.00011950
         6         4                   -0.53272721                   -0.52831607                   -0.00110278
         7        16                   -2.13190095                   -2.12757051                   -0.00027065
         8         8                   -1.00098257                   -0.99332755                   -0.00095688
         9         8                   -0.97312883                   -0.97448665                    0.00016973
        10         3                   -0.34022598                   -0.34276168                    0.00084523
        11         8                   -0.74366155                   -0.74151735                   -0.00026802
        12         8                   -1.06913465                   -1.06973186                    0.00007465
        13         1                   -0.11435012                   -0.11536233                    0.00101221
        14         4                   -0.45391436                   -0.45440073                    0.00012159
        15         1                   -0.13230674                   -0.13214450                   -0.00016225
        16         2                   -0.26961980                   -0.26975729                    0.00006874
        17         1                   -0.11183638                   -0.11208115                    0.00024477
        18         2                   -0.21073288                   -0.20776028                   -0.00148630
        19         1                   -0.09875063                   -0.09871170                   -0.00003893
        20         8                   -0.94516358                   -0.94716969                    0.00025076
        21        16                   -1.54203223                   -1.54160471                   -0.00002672
        22         6                   -0.71945935                   -0.72041434                    0.00015917
        23         3                   -0.39225745                   -0.39066373                   -0.00053124
        24         8                   -1.02051723                   -1.02371146                    0.00039928
        25         3                   -0.34574561                   -0.34555677                   -0.00006295
        26         8                   -0.87940628                   -0.88125766                    0.00023142
        27         4                   -0.39057620                   -0.39259739                    0.00050530
        28        16                   -1.47690067                   -1.47688428                   -0.00000102
        29         4                   -0.53584858                   -0.53863465                    0.00069652
        30         1                   -0.12358470                   -0.12257931                   -0.00100539
        31        16                   -1.89334692                   -1.89533166                    0.00012405
        32         4                   -0.46183036                   -0.46314619                    0.00032896
        33         8                   -0.86507839                   -0.86663797                    0.00019495
        34         3                   -0.33335451                   -0.33321273                   -0.00004726
        35         8                   -0.96534076                   -0.96758609                    0.00028067
        36         6                   -0.80205634                   -0.80276348                    0.00011786
        37         3                   -0.30995548                   -0.30920203                   -0.00025115
        38         6                   -0.81131023                   -0.80960287                   -0.00028456
        39        64                   -7.43843472                   -7.45402798                    0.00024364
        40         4                   -0.49135539                   -0.49223081                    0.00021886
        41         6                   -0.67716628                   -0.67881734                    0.00027518
        42         4                   -0.38690327                   -0.38766706                    0.00019095
        43         8                   -0.92476132                   -0.92470883                   -0.00000656
        44         4                   -0.54060992                   -0.53935398                   -0.00031398
        45         3                   -0.31452696                   -0.31421817                   -0.00010293
        46         7                   -0.91830631                   -0.91632893                   -0.00028248
        47        64                   -7.79667675                   -7.81249984                    0.00024724
        48        64                   -7.26972292                   -7.28387858                    0.00022118
        49         8                   -1.05573174                   -1.05795134                    0.00027745
        50         4                   -0.53695426                   -0.53573158                   -0.00030567
        51        16                   -2.11019001                   -2.11333270                    0.00019642
        52        16                   -2.12806264                   -2.13021658                    0.00013462
        53         4                   -0.52678933                   -0.52672907                   -0.00001507
        54         5                   -0.61002462                   -0.61078464                    0.00015200
        55        64                   -8.31804877                   -8.33270136                    0.00022895
        56         6                   -0.77177946                   -0.77185825                    0.00001313
        57         6                   -0.69274105                   -0.69560284                    0.00047696
        58         8                   -1.06241470                   -1.06919453                    0.00084748
        59         8                   -1.00210118                   -1.00365846                    0.00019466
        60         1                   -0.09967141                   -0.09973751                    0.00006610
        61         7                   -0.81583669                   -0.81686522                    0.00014693
        62         8                   -1.04567096                   -1.04436235                   -0.00016358
        63         8                   -0.95716497                   -0.96992038                    0.00159443
        64         8                   -0.88531750                   -0.88720435                    0.00023586
        65         8                   -0.96877811                   -0.97378536                    0.00062591
        66         4                   -0.54074707                   -0.53980467                   -0.00023560
        67         8                   -0.86197427                   -0.86238514                    0.00005136
        68         9                   -1.16273742                   -1.16034783                   -0.00026551
        69         8                   -0.83679576                   -0.84494015                    0.00101805
        70         4                   -0.48802282                   -0.49048629                    0.00061587
        71         4                   -0.51630115                   -0.51718004                    0.00021972
        72         4                   -0.49189007                   -0.49110764                   -0.00019561
        73        16                   -1.78585850                   -1.78443371                   -0.00008905
        74         1                   -0.10641857                   -0.10786484                    0.00144626
        75         1                   -0.10407141                   -0.10429863                    0.00022722
        76         8                   -1.05366441                   -1.05956181                    0.00073718
        77         3                   -0.39292255                   -0.39049049                   -0.00081069
        78         8                   -1.04133345                   -1.04264820                    0.00016434
        79         6                   -0.67720980                   -0.67813337                    0.00015393
        80        12                   -1.53067905                   -1.53333854                    0.00022162
        81         3                   -0.34925371                   -0.34889525                   -0.00011949
        82         8                   -0.78769807                   -0.80779613                    0.00251226
        83         1                   -0.13224092                   -0.13109552                   -0.00114540
        84         9                   -1.08850672                   -1.08778806                   -0.00007985
        85         2                   -0.21080140                   -0.21073946                   -0.00003097
        86         4                   -0.53929104                   -0.53823075                   -0.00026507
        87         8                   -0.91733243                   -0.91590956                   -0.00017786
        88         8                   -0.77667794                   -0.79093154                    0.00178170
        89         6                   -0.73538036                   -0.73455198                   -0.00013806
        90         3                   -0.36491930                   -0.36591569                    0.00033213
        91         4                   -0.54323370                   -0.54229584                   -0.00023447
        92         4                   -0.50644358                   -0.50600748                   -0.00010903
        93        16                   -2.04133301                   -2.04421319                    0.00018001
        94         6                   -0.77252174                   -0.77317859                    0.00010947
        95         4                   -0.51393663                   -0.51178678                   -0.00053746
        96         6                   -0.70108045                   -0.70064778                   -0.00007211
        97         4                   -0.41297305                   -0.41336093                    0.00009697
        98         9                   -1.12224393                   -1.12157340                   -0.00007450
        99         8                   -1.02004360                   -1.02253565                    0.00031151
       100         1                   -0.10615511                   -0.10621511                    0.00006000
       101         2                   -0.22274963                   -0.22347252                    0.00036145
       102         8                   -1.06434965                   -1.06127148                   -0.00038477
       103         7                   -0.81856785                   -0.81890117                    0.00004762
       104         7                   -0.90379162                   -0.90400034                    0.00002982
       105         4                   -0.53823876                   -0.53766097                   -0.00014445
       106         1                   -0.10911284                   -0.10663095                   -0.00248189
       107         3                   -0.30654396                   -0.30697156                    0.00014253
       108         3                   -0.39818522                   -0.39853253                    0.00011577
       109         4                   -0.52334325                   -0.52355029                    0.00005176
       110         6                   -0.75123211                   -0.75041097                   -0.00013686
       111         4                   -0.46196564                   -0.46137300                   -0.00014816
       112         4                   -0.50443982                   -0.50359374                   -0.00021152
       113        10                   -1.16887064                   -1.16155955                   -0.00073111
       114        16                   -1.54122500                   -1.54014912                   -0.00006724
       115        64                   -8.39916688                   -8.41323883                    0.00021987
       116         4                   -0.42045798                   -0.41837108                   -0.00052172
       117         8                   -1.07791354                   -1.07628957                   -0.00020300
       118         3                   -0.39362739                   -0.39503688                    0.00046983
       119        16                   -1.71878147                   -1.71966471                    0.00005520
       120         8                   -1.06348104                   -1.06567271                    0.00027396
       121         8                   -0.91517669                   -0.91721298                    0.00025454
       122         8                   -1.05301508                   -1.04790277                   -0.00063904
       123         8                   -0.97834113                   -0.97499618                   -0.00041812
       124        10                   -1.25395579                   -1.24535177                   -0.00086040
       125         4                   -0.37676539                   -0.37776440                    0.00024975
       126         7                   -0.66749725                   -0.66560194                   -0.00027076
       127         4                   -0.51047471                   -0.50788755                   -0.00064679
       128         5                   -0.55586579                   -0.55385690                   -0.00040178
       129         1                   -0.09718299                   -0.09709729                   -0.00008570
       130         4                   -0.48284870                   -0.48323847                    0.00009744
       131         8                   -0.99443500                   -1.00135050                    0.00086444
       132         4                   -0.43501456                   -0.43387136                   -0.00028580
       133         4                   -0.48513532                   -0.48340710                   -0.00043205
       134        10                   -1.12729173                   -1.12950023                    0.00022085
       135         8                   -1.06070406                   -1.05840509                   -0.00028737
       136         9                   -1.18785070                   -1.18487554                   -0.00033057
       137         2                   -0.19453818                   -0.19425023                   -0.00014398
       138         2                   -0.26601336                   -0.26593161                   -0.00004087
       139         4                   -0.50459496                   -0.49821972                   -0.00159381
       140         4                   -0.51499979                   -0.51508139                    0.00002040
       141         2                   -0.27125925                   -0.27046553                   -0.00039686
       142         8                   -1.07113236                   -1.07276213                    0.00020372
       143         8                   -1.04739617                   -1.04750266                    0.00001331
       144         8                   -0.99192645                   -0.99149771                   -0.00005359
       145         3                   -0.27988783                   -0.29002283                    0.00337833
       146         4                   -0.52687551                   -0.52652589                   -0.00008740
       147         2                   -0.23108305                   -0.22959098                   -0.00074603
       148        64                   -8.36696411                   -8.40265698                    0.00055770
       149        16                   -1.54773110                   -1.54744215                   -0.00001806
       150         4                   -0.50833252                   -0.50591905                   -0.00060337
       151         2                   -0.19460975                   -0.19426186                   -0.00017395
       152        64                   -8.37208948                   -8.40627832                    0.00053420
       153        64                   -7.40358688                   -7.41841602                    0.00023171
       154         8                   -1.06876717                   -1.07351387                    0.00059334
       155         3                   -0.32052893                   -0.32050365                   -0.00000843
       156         4                   -0.53026519                   -0.52920252                   -0.00026567
       157         4                   -0.42247282                   -0.42235622                   -0.00002915
       158         1                   -0.09532708                   -0.09864947                    0.00332238
       159         8                   -1.02821711                   -1.03277025                    0.00056914
       160        16                   -1.87845197                   -1.87672130                   -0.00010817
       161       108                  -12.97384852                  -12.98394467                    0.00009348
       162         8                   -0.95333179                   -0.95660468                    0.00040911
       163         6                   -0.72844407                   -0.72886652                    0.00007041
       164         8                   -1.06415472                   -1.06557660                    0.00017774
       165         4                   -0.53684739                   -0.53856256                    0.00042879
       166         4                   -0.49331123                   -0.49260138                   -0.00017746
       167         3                   -0.37909522                   -0.37654449                   -0.00085024
       168        16                   -2.02059727                   -2.01852991                   -0.00012921
       169         3                   -0.35107606                   -0.35366611                    0.00086335
       170         8                   -1.01963188                   -1.01941235                   -0.00002744
       171         4                   -0.47108108                   -0.46982813                   -0.00031324
       172         6                   -0.78090888                   -0.77979536                   -0.00018559
       173         8                   -1.05654844                   -1.06261709                    0.00075858
       174         8                   -1.05124146                   -1.05275424                    0.00018910
       175        12                   -1.23857704                   -1.24317173                    0.00038289
       176        16                   -1.52455571                   -1.52833083                    0.00023595
       177        16                   -1.53741406                   -1.54074917                    0.00020844
       178         8                   -0.97114835                   -0.97112227                   -0.00000326
       179         1                   -0.11910516                   -0.12322807                    0.00412291
       180         8                   -0.90490460                   -0.90283762                   -0.00025837
       181         8                   -0.96232771                   -0.96227145                   -0.00000703
       182         4                   -0.53027080                   -0.53056034                    0.00007238
       183        10                   -1.19795134                   -1.19715470                   -0.00007966
       184         8                   -1.01148237                   -1.01368850                    0.00027577
       185         8                   -1.00120982                   -1.00427426                    0.00038305
       186         4                   -0.53368391                   -0.53267029                   -0.00025340
       187         8                   -0.85630332                   -0.85620950                   -0.00001173
       188         4                   -0.53636950                   -0.53858552                    0.00055400
       189         4                   -0.49228071                   -0.49151402                   -0.00019167
       190         4                   -0.48001662                   -0.47917398                   -0.00021066
       191         6                   -0.80241268                   -0.79866566                   -0.00062450
       192         8                   -1.00072484                   -1.00252353                    0.00022484
       193         4                   -0.49948021                   -0.50232744                    0.00071181
       194        16                   -2.11445962                   -2.11463451                    0.00001093
       195         8                   -0.89884239                   -0.89277999                   -0.00075780
       196        10                   -1.27594720                   -1.27528095                   -0.00006662
       197         3                   -0.39197103                   -0.39323738                    0.00042212
       198         5                   -0.61321240                   -0.61159299                   -0.00032388
       199         8                   -0.77313804                   -0.77375470                    0.00007708
       200        16                   -1.98551907                   -1.98804526                    0.00015789
       201         2                   -0.22363866                   -0.22375798                    0.00005966
       202         8                   -0.86195725                   -0.86231761                    0.00004504
       203         8                   -0.96013720                   -0.96305050                    0.00036416
       204        16                   -1.53697210                   -1.53807534                    0.00006895
       205         8                   -1.03207206                   -1.03526320                    0.00039889
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       796         1                   -0.13442951                   -0.13458109                    0.00015158
       797         8                   -0.78336407                   -0.77628760                   -0.00088456
       798         8                   -0.84164462                   -0.85340383                    0.00146990
       799         7                   -0.79204214                   -0.79149823                   -0.00007770
       800         3                   -0.29431991                   -0.29345699                   -0.00028764
       801         8                   -1.02740442                   -1.02960332                    0.00027486
       802        16                   -1.53482930                   -1.53713372                    0.00014403
       803         6                   -0.78650511                   -0.78442504                   -0.00034668
       804         8                   -0.85852706                   -0.85964034                    0.00013916
       805         7                   -0.90155034                   -0.90023488                   -0.00018792
       806         1                   -0.12352597                   -0.12354770                    0.00002172
       807         4                   -0.49423697                   -0.49389543                   -0.00008538
       808         4                   -0.42831394                   -0.42813637                   -0.00004439
       809         5                   -0.59205890                   -0.59108379                   -0.00019502
       810         1                   -0.11415628                   -0.11467248                    0.00051620
       811         4                   -0.44576078                   -0.44375565                   -0.00050128
       812        16                   -1.94078734                   -1.95068126                    0.00061837
       813         4                   -0.44834958                   -0.44783374                   -0.00012896
       814         8                   -1.06337794                   -1.06517112                    0.00022415