20
Lattice="3.549 0.0 0.0 1.3633044072019755 5.103237985172127 0.0 0.35276448037117664 1.5448560525892414 9.295297809008963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4554.712769935985 energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="6 4 3" name crystal=WETGAE frame=0 pbc="T T T"
O        2.02312000       5.14665000       8.33983000       0.00103696      -0.01740519      -0.00528151
O        3.24139000       1.50498000       0.95734500       0.00424216      -0.01735464      -0.00118144
O        3.78983000       5.16709000       7.00368000       0.00266048       0.00637094       0.00200116
O        1.47589000       1.48008000       2.29292000      -0.00487235       0.00590037      -0.00369057
C        1.19211000       4.59081000       7.60062000      -0.01251664      -0.00378144      -0.00135354
C        4.07440000       2.05806000       1.69639000      -0.00081186      -0.00519296      -0.00527930
C        1.32438000       3.12357000       7.32355000      -0.01118533      -0.01352241      -0.00298926
C        3.94244000       3.52474000       1.97145000      -0.00626146       0.00961788       0.00582144
N        2.25042000       2.40973000       7.83079000      -0.00491906       0.00048798      -0.00455194
N        3.01492000       4.23670000       1.46462000       0.00094263       0.01582550      -0.00162208
N        0.41467800       2.55219000       6.57338000      -0.00283916      -0.00059027       0.00454750
N        4.85187000       4.09716000       2.72072000      -0.01353110      -0.00918887      -0.00424976
H        2.78121000       2.77377000       8.63105000       0.01394746      -0.00669947      -0.00138909
H        2.48047000       3.87485000       0.66598600       0.00747682      -0.00794810      -0.00622834
H        2.25505000       1.34633000       7.62757000      -0.00127826       0.02236824      -0.00203658
H        3.01078000       5.29825000       1.66709000       0.00000215       0.00814022       0.00293038
H       -0.16194500       3.15012000       5.99969000       0.00684453       0.01323727       0.00146462
H        5.42528000       3.49582000       3.29452000       0.00379395       0.01589929       0.00757051
H        0.49478100       1.56012000       6.34200000       0.00823941      -0.00174164       0.00918537
H        4.76962000       5.08990000       2.94978000       0.00902863      -0.01442260       0.00633232
20
Lattice="3.549 0.0 0.0 1.3633044072019755 5.103237985172127 0.0 0.35276448037117664 1.5448560525892414 9.295297809008963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4554.148814003207 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="6 4 3" crystal=WETGAE frame=10 pbc="T T T"
O        1.92656000       5.16795000       8.36906000      -0.36745744      -1.21622950      -1.36700927
O        3.27764000       1.51044000       1.01515000      -0.92159650      -0.46687017      -0.99486266
O        3.76698000       5.13299000       6.97579000      -1.30370357       0.36655292      -0.79114387
O        1.50207000       1.49556000       2.37677000      -1.52027787       1.09879693      -1.67458006
C        1.14604000       4.55900000       7.55326000       2.23006690       1.40948904       2.39111052
C        4.08985000       2.10274000       1.71427000       2.39069400      -2.09158214       2.31800377
C        1.36874000       3.12640000       7.27091000      -0.86687828      -1.33618689      -0.74383043
C        3.93391000       3.52197000       2.00293000       0.21302464       1.18447123       0.12637692
N        2.30584000       2.39665000       7.77803000      -1.42465340       1.74009177      -0.77371179
N        2.98294000       4.20389000       1.47197000       0.66249101       0.87222104      -0.46929883
N        0.46041300       2.56040000       6.48784000       1.58079650      -1.49634090       1.09518710
N        4.83780000       4.11548000       2.75255000      -0.68905565      -1.02492400      -1.09080080
H        2.76424000       2.82101000       8.56286000       0.84928165       0.10345553       0.87798545
H        2.56107000       3.78141000       0.62587100      -0.39540327       0.12542407       0.35386761
H        2.27450000       1.37301000       7.62974000       0.04181195      -1.12155120      -0.13834232
H        3.03297000       5.29534000       1.51899000      -0.09632175      -0.79619866       0.64661188
H       -0.22770800       3.11119000       6.06124000      -0.64043609       0.94046840      -0.73512467
H        5.46554000       3.51539000       3.25209000       0.08316593      -0.09030537       0.37348564
H        0.53241600       1.55776000       6.22384000       0.00028407       0.62538999       0.27057416
H        4.67216000       5.06885000       2.99095000       0.17416499       1.17382686       0.32550115
20
Lattice="3.549 0.0 0.0 1.3633044072019755 5.103237985172127 0.0 0.35276448037117664 1.5448560525892414 9.295297809008963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4553.967776665655 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="6 4 3" crystal=WETGAE frame=20 pbc="T T T"
O        2.06789000       5.17952000       8.30616000       0.23840348       0.22239940       0.71644818
O        3.23007000       1.40283000       1.04010000      -0.06763235       0.02315453      -0.44059195
O        3.81204000       5.19836000       6.99141000       0.92313402      -0.91092128       0.31702422
O        1.48425000       1.44214000       2.38186000      -1.70758788       1.30116332      -1.11007893
C        1.23747000       4.61060000       7.60972000      -1.22082663      -0.11864716      -1.05155034
C        4.06911000       2.01020000       1.71613000       1.03941988      -0.06776348       1.49959078
C        1.35438000       3.12995000       7.30768000      -0.98736532       0.46136184      -0.89278472
C        3.88257000       3.50982000       1.95221000       2.23570276       0.45386861       1.89116465
N        2.24173000       2.38397000       7.78908000       0.55689580      -1.65735367      -0.93838581
N        2.93986000       4.24710000       1.49110000       0.48725027      -2.60866184      -0.41585228
N        0.44838700       2.65431000       6.44118000       0.04663621       0.44261952       0.70955762
N        4.84237000       4.11686000       2.74628000      -2.44765936      -2.32369105      -2.18124679
H        2.81179000       2.54729000       8.61888000       0.01162956       0.75288585       0.04292806
H        2.35794000       3.93865000       0.69615400       0.40003743      -0.12768150       0.11747885
H        2.30860000       1.25728000       7.40625000      -0.21047719       0.78887101       0.46415765
H        2.86528000       5.22819000       1.75738000       0.53186354       1.93267768       0.45206987
H       -0.15882300       3.38167000       6.03597000       0.50703440      -0.58116702       0.11901688
H        5.40139000       3.59485000       3.41026000      -0.23945455      -0.36304234      -0.27803344
H        0.47176100       1.70218000       6.02326000       0.11987614       0.62440269       0.58014886
H        4.63041000       5.05044000       2.97853000      -0.21687975       1.75551839       0.39893957
20
Lattice="3.549 0.0 0.0 1.3633044072019755 5.103237985172127 0.0 0.35276448037117664 1.5448560525892414 9.295297809008963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4554.122663863212 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="6 4 3" crystal=WETGAE frame=30 pbc="T T T"
O        2.16133000       5.20068000       8.25427000      -0.80078036      -0.06588452       0.23027520
O        3.20668000       1.43403000       1.01369000      -0.33738941      -0.52908161      -0.24162096
O        3.85544000       5.29320000       7.01478000      -0.23462962       0.05616832      -1.12804066
O        1.44338000       1.32894000       2.34493000      -0.14894298       0.71589282       0.19256997
C        1.26752000       4.69557000       7.53938000       0.76420385      -1.12845718       0.89502158
C        4.04136000       1.92992000       1.77669000       0.10442227       1.28746962      -0.23412363
C        1.32594000       3.19550000       7.27099000       0.02984953       1.60516027       0.34374004
C        3.89701000       3.45365000       2.00020000       0.87090977      -1.36755949       0.73980922
N        2.24612000       2.48301000       7.76849000       0.74835557       0.91850604       1.25200383
N        3.00617000       4.14572000       1.46970000      -2.22322262      -0.39358961      -1.41212699
N        0.38593200       2.67319000       6.54895000       2.19999013      -4.10329553       1.03333150
N        4.75362000       4.06625000       2.75946000       1.58321334      -3.02760767       0.06877958
H        2.71423000       2.85802000       8.63251000      -0.09217970      -0.40721235      -0.87983664
H        2.45950000       3.71235000       0.70339700       0.12292598       0.49596066       0.18109874
H        2.32867000       1.43994000       7.53840000      -0.26832804      -0.37949431       0.19497035
H        2.94334000       5.18374000       1.68831000       0.09873910       0.39651450      -0.05799895
H       -0.15364900       3.25961000       6.02224000      -1.66220791       1.45145458      -1.80328948
H        5.34508000       3.40773000       3.25945000       0.09870157       0.53475860       0.26217899
H        0.51927200       1.61404000       6.37441000      -0.69431098       1.94853624      -0.10719700
H        4.63788000       4.99143000       3.05059000      -0.15931532       1.99176677       0.47045531
20
Lattice="3.549 0.0 0.0 1.3633044072019755 5.103237985172127 0.0 0.35276448037117664 1.5448560525892414 9.295297809008963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4553.878332846545 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="6 4 3" crystal=WETGAE frame=49 pbc="T T T"
O        1.95530000       5.22182000       8.21070000      -1.63334985      -1.05225482      -2.33849546
O        3.29803000       1.50378000       1.01129000       0.36292510       0.61525984       0.64950180
O        3.73313000       5.13207000       6.77995000      -0.78614050       1.33941105      -0.32467582
O        1.49937000       1.46085000       2.36878000       1.29535777       0.30004003       1.06109942
C        1.12896000       4.64239000       7.39802000       2.05847661      -1.09593787       2.82728788
C        4.13943000       2.04965000       1.76877000      -1.79811128       0.47532396      -1.60758739
C        1.25711000       3.11195000       7.26438000       0.00224330       0.62654699      -0.08035160
C        4.04787000       3.54617000       2.03875000      -1.24168342      -0.42746441       0.14378946
N        2.15938000       2.42732000       7.85262000       0.17133729      -0.23795920      -0.82308726
N        3.11824000       4.30837000       1.62665000      -1.04224295      -2.97950747      -1.62659299
N        0.37757000       2.46219000       6.54384000      -0.00639521       0.77194801       0.32180030
N        4.89243000       4.04662000       2.86788000       0.37486376       2.56778644       0.67410725
H        2.76062000       2.79273000       8.57612000       0.08311502       0.18232875       0.46966701
H        2.49198000       3.85500000       0.94258900       0.41770708       0.83866814       0.00983077
H        2.10449000       1.40409000       7.65520000       0.26079676      -0.39858630       0.31379029
H        3.02087000       5.29781000       1.94968000       0.05456087       1.23157898      -0.32846203
H       -0.19171100       3.07456000       5.94730000       0.09347400      -0.83991255       0.24352358
H        5.53147000       3.37799000       3.17420000       1.42214915      -0.73435334       1.23672633
H        0.40388600       1.42362000       6.55898000      -0.15179639       0.68400600      -0.43559887
H        4.88600000       5.08086000       3.15639000       0.06270766      -1.86692943      -0.38627431
20
Lattice="3.549 0.0 0.0 1.3633044072019755 5.103237985172127 0.0 0.35276448037117664 1.5448560525892414 9.295297809008963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4553.918660117589 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="6 4 3" crystal=WETGAE frame=50 pbc="T T T"
O        1.95734000       5.18497000       8.17907000      -0.12563336      -0.19892060      -0.83751629
O        3.29538000       1.50293000       1.05122000      -0.01987231       0.35695037      -0.15486988
O        3.73667000       5.12956000       6.76638000       0.84188202       0.19218019       0.70029651
O        1.49691000       1.47436000       2.37821000       1.51639551       0.35868278       1.09882264
C        1.15719000       4.61125000       7.40622000      -1.26484392      -0.53653781       0.33200861
C        4.14150000       2.06717000       1.76753000      -1.66096350       0.46774537      -1.18810677
C        1.23252000       3.08337000       7.28994000       0.63676969       0.87219018      -0.53783879
C        4.04621000       3.55977000       1.99675000       0.66497470       0.26940533       2.29178366
N        2.15464000       2.41336000       7.87549000      -0.05508640      -0.78558514      -0.71416504
N        3.11598000       4.32609000       1.61421000      -0.71225214      -0.40956953      -0.79545818
N        0.36513900       2.45908000       6.51799000       1.18599332       0.79830182       1.92618821
N        4.89272000       4.08107000       2.88437000       1.61173716      -1.67609187      -0.07453011
H        2.87324000       2.76684000       8.51594000      -0.85149280       0.09700567       0.15498507
H        2.45967000       3.93860000       0.94520400       0.11175608       0.17423698      -0.29999837
H        2.00875000       1.37812000       7.75982000       0.67062598      -0.15442766       0.10833395
H        3.01273000       5.41422000       1.96652000       0.30067200      -0.38484169      -0.61492046
H       -0.17695100       3.07169000       5.95637000      -0.83310427       0.20759601      -0.54115037
H        5.68878000       3.50958000       3.21562000      -1.24594117       0.34643095      -0.32371012
H        0.37917600       1.45078000       6.48159000      -0.15625931      -0.48896623      -0.42065459
H        4.97263000       5.05358000       3.15132000      -0.61535755       0.49421642      -0.10948734
20
Lattice="3.549 0.0 0.0 1.3633044072019755 5.103237985172127 0.0 0.35276448037117664 1.5448560525892414 9.295297809008963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4554.049247549261 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="6 4 3" crystal=WETGAE frame=70 pbc="T T T"
O        2.05539000       4.98245000       8.29100000      -1.06895157      -0.86277480      -1.34667699
O        3.20028000       1.73013000       1.08101000       0.10267906      -0.08866089      -0.49197442
O        3.84105000       4.87653000       6.87368000       0.07016386       1.08661505       0.69299972
O        1.43242000       1.72841000       2.40406000       0.91681939      -0.80465759       0.07099536
C        1.24786000       4.37396000       7.53049000       0.61151118      -0.19975518       0.71176877
C        4.07432000       2.29992000       1.76150000      -0.98129752      -0.43627096       0.43796120
C        1.35858000       2.88280000       7.24830000      -0.23388091       0.85661444      -0.06525614
C        3.90793000       3.75078000       2.06340000       1.35422060      -1.36950838       0.10238030
N        2.28716000       2.14815000       7.73285000      -0.08862593      -0.22452878       0.77294560
N        2.97860000       4.39014000       1.53082000      -2.33735903       1.45433936      -2.01691730
N        0.42096500       2.38687000       6.45583000       1.47525272      -0.78124512       0.98253165
N        4.80560000       4.33786000       2.80249000      -1.32569164       2.41184389      -0.39850762
H        2.72369000       2.49648000       8.64676000      -0.18828137      -0.42257160      -1.45192253
H        2.49188000       4.01660000       0.64549600       0.60760310       0.30550311       1.57097489
H        2.27884000       1.04060000       7.47685000       0.08198220       0.75507129       0.15867615
H        2.88155000       5.42473000       1.76195000       0.31348741       0.37162519      -0.13754271
H       -0.07909820       3.07895000       5.87639000       0.21543839      -0.79905258       0.26745901
H        5.37726000       3.77563000       3.36822000       0.76540713      -0.71195903       0.88338991
H        0.58391200       1.36833000       6.27639000      -0.72496367       0.89921248      -0.49411101
H        4.64826000       5.37241000       3.01294000       0.43448507      -1.43984348      -0.24917126
20
Lattice="3.549 0.0 0.0 1.3633044072019755 5.103237985172127 0.0 0.35276448037117664 1.5448560525892414 9.295297809008963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4553.997409862798 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="6 4 3" crystal=WETGAE frame=80 pbc="T T T"
O        2.00493000       4.90163000       8.29247000       0.72512823       0.92113885       0.53687205
O        3.24267000       1.76257000       0.91952400      -0.23366083      -0.30588620      -0.06551891
O        3.79259000       5.02393000       6.94426000      -0.31399340      -0.12479158      -0.06180161
O        1.46709000       1.71027000       2.31358000      -0.76429641       0.21997433      -1.11877440
C        1.18228000       4.42292000       7.51908000      -0.01050964      -1.52345576      -0.35298418
C        4.06934000       2.28818000       1.66916000       1.15406537      -0.24131243       1.77467825
C        1.37477000       2.90450000       7.24939000      -1.94044241       1.82976156      -1.18118022
C        3.92306000       3.73836000       2.05554000      -0.82933504      -0.44951676       0.02687188
N        2.28986000       2.27847000       7.80978000       2.39566137      -2.06573227       1.23602185
N        2.91273000       4.41137000       1.59399000       1.25771168      -1.71795971      -1.80635424
N        0.49951200       2.21713000       6.52059000       0.37811106       0.49140004      -0.40799859
N        4.78976000       4.25529000       2.90047000      -0.05675813      -0.86258454      -0.97752314
H        2.92263000       2.67944000       8.53974000      -0.96002935      -0.07114808      -0.48124675
H        2.43621000       3.93958000       0.73158100       0.76836904       0.95382785       1.57063036
H        2.33097000       1.18759000       7.62961000      -0.01411387       0.49512813       0.01364227
H        3.00264000       5.44501000       1.63791000      -0.40952788       1.00936368       0.38502270
H       -0.04486260       2.74267000       5.81971000       0.35412832      -0.41517711       0.57170021
H        5.54230000       3.65941000       3.26542000      -1.02927430       0.42162184      -0.18201662
H        0.81296200       1.24794000       6.27607000      -0.56292761       0.70195744       0.24740903
H        4.72412000       5.23451000       3.12939000       0.09169582       0.73339689       0.27254876
20
Lattice="3.549 0.0 0.0 1.3633044072019755 5.103237985172127 0.0 0.35276448037117664 1.5448560525892414 9.295297809008963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4553.773895554868 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="6 4 3" crystal=WETGAE frame=99 pbc="T T T"
O        2.00349000       4.94651000       8.36262000      -2.10015934      -0.57841594      -2.19078558
O        3.29525000       1.65483000       1.00945000       0.51088128       0.48952622       0.60066626
O        3.75125000       4.94654000       6.87115000       1.67329451       0.03698784       2.28414234
O        1.56187000       1.69327000       2.34887000      -1.33045847       0.26916262      -0.25522416
C        1.14570000       4.41213000       7.57423000       0.32878187       0.55436584       0.10769066
C        4.10736000       2.23671000       1.76219000       0.69827562       0.18725447      -0.06071352
C        1.23128000       2.92828000       7.30920000       1.32538311       0.11814939       0.77767129
C        3.97761000       3.77422000       2.01574000       0.40610729      -2.50636279      -0.68432482
N        2.14770000       2.16052000       7.82554000      -0.83811792       1.15385968      -0.46463074
N        3.08774000       4.47143000       1.42284000       1.16669977      -0.00572487       1.68559981
N        0.34756300       2.43801000       6.50091000      -0.63566926       0.70965018       0.44271260
N        4.91710000       4.24873000       2.79010000      -1.01893333       2.35736736      -0.98405888
H        2.61596000       2.43659000       8.69445000       0.23180141       0.57466213      -0.35397457
H        2.50480000       4.11518000       0.67923600      -0.14269777      -0.30434200      -0.45643920
H        2.16255000       1.12117000       7.63823000      -0.37379675      -0.29022870      -0.62410444
H        3.24542000       5.50123000       1.62103000      -0.92494408       0.61737329      -0.17153423
H       -0.27505600       2.97891000       5.92325000       0.23059761       0.77238510       0.35168629
H        5.39031000       3.53680000       3.32410000       0.55019037       0.05239548       0.05532551
H        0.31719400       1.49734000       6.27291000       0.32707055      -2.75970901      -0.33277171
H        5.03386000       5.30237000       2.89795000      -0.08430750      -1.44835383       0.27306967
20
Lattice="3.549 0.0 0.0 1.3633044072019755 5.103237985172127 0.0 0.35276448037117664 1.5448560525892414 9.295297809008963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4553.903503376718 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="6 4 3" crystal=WETGAE frame=100 pbc="T T T"
O        1.99527000       4.93170000       8.34732000      -0.78368767       0.35432835      -0.86289307
O        3.34021000       1.69072000       1.01270000      -2.34640932      -1.57231186      -2.20191332
O        3.73761000       4.95928000       6.89728000       1.79604926      -0.26233068       2.26685424
O        1.56751000       1.70591000       2.33475000      -0.76180758      -0.17302856      -0.16182318
C        1.16048000       4.41250000       7.58876000      -1.33664969      -0.00929228      -1.13156821
C        4.11373000       2.23669000       1.73835000       2.93708941       2.20337370       2.27626962
C        1.23963000       2.93055000       7.32532000      -1.04118879      -0.24656468      -1.23486485
C        3.98155000       3.74697000       2.01121000       0.73210106       0.10850261      -0.06742512
N        2.12846000       2.15251000       7.82481000      -0.88446977       0.03324226      -0.83933663
N        3.08176000       4.45482000       1.43845000       0.05372526      -0.43499260       0.13030865
N        0.31105700       2.42921000       6.50133000       1.32806734      -2.54503218       1.38763980
N        4.93561000       4.27300000       2.77449000      -0.83093426      -2.77516134      -0.75975070
H        2.65463000       2.52539000       8.61741000       0.20883477      -0.18313968       0.00845831
H        2.55292000       4.01181000       0.65202400       0.29607127       0.46359047       0.70963476
H        2.00871000       1.04209000       7.57407000       0.92478467       0.81209836       0.17821962
H        3.11078000       5.53428000       1.59976000      -0.15148271      -0.24540974       0.23410511
H       -0.23810800       3.01654000       5.89468000      -0.03345005       0.26506428       0.18846392
H        5.38198000       3.45210000       3.27173000      -0.02377396       1.48146964      -0.42777449
H        0.31177200       1.36250000       6.33988000      -0.01905712       1.97418557       0.04293305
H        4.95833000       5.22782000       3.07951000      -0.06380707       0.75141518       0.26445904
44
Lattice="6.6604 0.0 0.0 -1.9016531446419103 6.428112286470541 0.0 -1.2514063926874133 -2.2750363427377365 12.652321829591736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14302.429185648707 energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" name crystal=COVSEM frame=0 pbc="T T T"
N       -2.10781000       4.14157000       8.23142000      -0.00528285      -0.00008150       0.00338993
N        5.61516000       0.01149850       4.42090000       0.00510283       0.00011858      -0.00342169
N        2.94458000       3.53473000       6.81278000      -0.00167876      -0.00476051      -0.00019830
N        0.56276400       0.61833500       5.83954000       0.00181871       0.00488240       0.00020377
N        4.14582000       3.60605000       6.10032000      -0.00031166       0.00207279       0.00239113
N       -0.63847600       0.54702200       6.55201000       0.00042463      -0.00208512      -0.00237107
N       -1.32727000       4.55736000       9.27272000       0.00122129       0.00114195      -0.00168966
N        4.83461000      -0.40428400       3.37961000      -0.00134817      -0.00123926       0.00148556
N       -0.10794100      -1.49487000      10.26550000       0.00766261      -0.00053151       0.00245414
N        3.61528000       5.64794000       2.38679000      -0.00769953       0.00049470      -0.00254534
N        0.70221700      -1.11074000      11.30080000       0.00165949       0.00286007      -0.00155214
N        2.80512000       5.26381000       1.35154000      -0.00166707      -0.00284339       0.00152013
N        2.44068000       1.88191000       0.69653500      -0.00158319      -0.00194419      -0.00034735
N        1.06665000       2.27116000      11.95580000       0.00161436       0.00196660       0.00040543
N        2.38326000      -0.64630300      12.65710000      -0.00382120      -0.00024682      -0.00286528
N        1.12407000       4.79938000      -0.00474388       0.00401081       0.00026068       0.00291123
N       -0.21034700       4.10380000       6.73503000       0.00215183      -0.00012099       0.00213230
N        3.71769000       0.04928010       5.91730000      -0.00219621       0.00010134      -0.00215678
N        0.15372800       3.88200000       5.56163000       0.00432243       0.00185584       0.00153216
N        3.35361000       0.27107200       7.09070000      -0.00422848      -0.00185488      -0.00169331
N        0.61380900       3.72061000       4.53098000       0.00142186       0.00172799      -0.00063261
N        2.89353000       0.43247000       8.12135000      -0.00146498      -0.00172460       0.00072065
N        2.31844000       3.72566000       9.15348000       0.00270527      -0.00247697      -0.00093396
N        1.18890000       0.42740900       3.49883000      -0.00287218       0.00240244       0.00105762
N        1.37156000       2.91150000       8.98770000       0.00395927      -0.00157178      -0.00281550
N        2.13578000       1.24158000       3.66462000      -0.00322703       0.00214907       0.00272387
N        0.47774100       2.20840000       9.03724000       0.00406855       0.00021633       0.00138437
N        3.02960000       1.94468000       3.61508000      -0.00459440      -0.00064379      -0.00134110
N        0.07374670       1.66892000       0.05168720      -0.00063073       0.00148833       0.00081753
N        3.43360000       2.48416000      12.60060000       0.00036806      -0.00142823      -0.00069314
N       -0.29771000       2.12702000       1.15506000       0.00346891       0.00238938       0.00207561
N        3.80504000       2.02606000      11.49730000      -0.00293358      -0.00273951      -0.00281498
N       -0.78275100       2.52123000       2.10840000      -0.00040548       0.00124346       0.00156724
N        4.29009000       1.63184000      10.54390000       0.00006312      -0.00099095      -0.00101192
C       -1.57035000       3.93650000       6.96195000      -0.00083122      -0.00150032       0.00477367
C        5.07769000       0.21657400       5.69037000       0.00083368       0.00149927      -0.00475394
C        3.18943000       3.82709000       8.07560000      -0.00368889       0.00117381      -0.00098713
C        0.31791300       0.32599200       4.57672000       0.00365211      -0.00131527       0.00109381
C        0.19604800      -0.67586700      12.51810000      -0.00117277      -0.00103700      -0.00012319
C        3.31129000       4.82894000       0.13422000       0.00111437       0.00107604       0.00023297
C        2.08549000      -1.06791000      11.44780000      -0.00289611       0.00075695      -0.00287753
C        1.42184000       5.22098000       1.20451000       0.00293070      -0.00074386       0.00294882
H        2.78304000      -1.33714000      10.66360000       0.00178443      -0.00266285       0.00438313
H        0.72430700       5.49021000       1.98872000      -0.00182488       0.00266529      -0.00437913
44
Lattice="6.6604 0.0 0.0 -1.9016531446419103 6.428112286470541 0.0 -1.2514063926874133 -2.2750363427377365 12.652321829591736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14300.964668963443 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=COVSEM frame=10 pbc="T T T"
N       -2.08548000       4.14209000       8.18700000      -0.65055081       0.50559664       2.64323803
N        5.70399000      -0.01543850       4.43366000      -1.22881248      -0.62278803      -1.42040080
N        2.94259000       3.44419000       6.88590000      -0.49458666       0.35346549      -0.99530489
N        0.64980200       0.75037600       5.76278000      -0.64616450      -0.66877993       0.85718523
N        4.11606000       3.53996000       6.10994000       0.29462220      -0.52832570       0.44241743
N       -0.53916800       0.64831200       6.51196000       0.00753174       0.33836438      -0.20059798
N       -1.29690000       4.53335000       9.29525000      -1.87764064       0.07464478       0.13318212
N        4.86275000      -0.44506600       3.37392000      -0.24007573       0.35136747       1.56653716
N       -0.14676800      -1.44615000      10.25640000       1.19701307      -0.87536293      -1.15176680
N        3.56990000       5.71345000       2.32653000       1.20946750      -0.58333703      -0.37894101
N        0.65466400      -1.21441000      11.35420000       0.77291989       0.23903289      -2.04906638
N        2.75770000       5.20341000       1.35088000      -0.14598621       0.42507946      -0.44134786
N        2.53794000       2.06285000       0.57862700       0.11536591      -0.84831492      -0.31909601
N        0.94921200       2.25761000      11.96300000      -0.56121011      -0.00331780      -0.58958995
N        2.42093000      -0.68689700      12.50430000       0.77294560       1.39753341       2.04948804
N        0.99924800       4.83809000       0.00606972       1.14730336       0.17032170       0.90573280
N       -0.19702400       4.04936000       6.80174000       1.02902748      -0.73619940      -2.51148442
N        3.82739000      -0.02579210       5.98865000       1.00818611      -0.15509100      -1.21219287
N        0.21529500       3.82040000       5.58607000      -0.73012131       1.34984973       1.24356547
N        3.45432000       0.29575900       7.12508000       1.36381082      -0.47723171      -3.07611925
N        0.65736600       3.90484000       4.53316000      -0.15352828      -0.58366613       0.71430902
N        2.87554000       0.60238800       8.01891000      -1.87025129       0.87232388       3.76174504
N        2.32884000       3.79179000       9.24568000       0.89226536       0.33985870      -0.70762415
N        1.21401000       0.41788300       3.52625000       2.33652599       0.86208575      -2.36826883
N        1.40623000       2.96075000       9.11651000      -1.35285278      -1.27029980      -0.38527415
N        2.07782000       1.34995000       3.67159000       0.72758620      -0.11586419      -0.76892440
N        0.53013200       2.22142000       9.12696000       0.69667126       0.64392765       0.10595619
N        2.92483000       2.11219000       3.52322000      -0.78366196      -0.71509578       0.32738834
N        0.10790600       1.80758000       0.01629400       0.49983582       0.30537249       0.54755241
N        3.32752000       2.22813000      12.63240000      -1.10641254       0.72182179       0.42997844
N       -0.27738300       2.16763000       1.15970000      -0.30064424      -0.17225671       0.17428223
N        3.64590000       1.82373000      11.50320000       0.46729337       0.17783498       0.36495164
N       -0.83098000       2.41218000       2.13524000       0.51183825       0.04198884      -0.65710712
N        4.18779000       1.44537000      10.58840000       0.40408126      -0.45080129      -1.34493378
C       -1.55528000       3.85006000       6.95542000      -0.68949788       0.39842483       0.00792707
C        5.16762000       0.25429100       5.67864000      -0.21052810      -0.35664183       0.96252846
C        3.16818000       3.84359000       8.10574000       1.55402103       0.02773408       0.43806713
C        0.39275600       0.29651600       4.55240000      -1.31973697       0.63018253       1.81931774
C        0.25037800      -0.53982900      12.46850000      -1.17502500      -0.29902855       0.95615213
C        3.20819000       4.76696000       0.11144000       1.06882815      -0.04822880       0.71929696
C        2.06106000      -1.19580000      11.39000000      -0.08643792      -0.98696937      -1.37430092
C        1.39239000       5.22965000       1.21717000      -0.69359107      -0.34616613      -0.38663581
H        2.76507000      -1.55783000      10.59840000      -0.92544287       0.32298147       0.77732676
H        0.80979800       5.46967000       2.07306000      -0.83437954       0.29397068       0.39085088
44
Lattice="6.6604 0.0 0.0 -1.9016531446419103 6.428112286470541 0.0 -1.2514063926874133 -2.2750363427377365 12.652321829591736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14300.745018672038 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=COVSEM frame=20 pbc="T T T"
N       -2.11057000       4.21143000       8.26244000      -1.13472039      -0.19279674       1.49542559
N        5.63929000      -0.00618776       4.31012000       0.99778857       0.99383936       0.67976368
N        2.97113000       3.43265000       6.92143000      -0.68143490      -0.29017162      -0.86266682
N        0.66377200       0.81042300       5.65926000      -1.90604105      -0.59107091      -0.58658690
N        4.15231000       3.37582000       6.19801000       0.80486328       1.07941596       1.32338279
N       -0.51449800       0.62727600       6.42148000      -1.15618395       0.04648925      -0.32198799
N       -1.34179000       4.54862000       9.35883000      -0.61117179       0.21523630      -0.76351480
N        4.85546000      -0.54958200       3.33862000       0.37720500       0.46273326       0.42020516
N       -0.12970700      -1.48063000      10.35540000       0.90753257      -0.03118666      -1.23563104
N        3.57588000       5.70712000       2.25382000       0.25406613       0.04439051       0.53336507
N        0.75209000      -1.06736000      11.30350000      -0.99276464       0.40925997       1.70638975
N        2.72563000       5.21603000       1.32209000      -0.36046095       0.29832253      -0.62392446
N        2.53002000       1.79341000       0.74930000       1.19296616       0.21992342      -0.28480315
N        0.84352300       2.24519000      11.91820000       1.32271945       0.45696679       1.61287873
N        2.47334000      -0.70606400      12.62720000      -0.34611008       0.41376609       1.66025387
N        0.99510200       4.88675000       0.04470880      -1.58242658      -0.98634202      -2.80617398
N       -0.20379400       4.12541000       6.83937000      -0.33646536      -0.28893852      -2.32030748
N        3.74074000       0.11044600       5.87151000       0.95687204      -0.14028093      -0.29809113
N        0.06450750       3.98734000       5.56934000      -0.93824182       0.17094288       4.71315606
N        3.38275000       0.37977300       7.03568000       0.58913229      -0.17667284      -0.56227455
N        0.50712400       3.81460000       4.56291000       1.07777559      -0.23719815      -2.82359578
N        2.96115000       0.58504500       8.06630000      -0.43946272       0.13250283       0.69594620
N        2.27867000       3.74434000       9.16313000      -0.76916608      -0.09237202       1.15148912
N        1.33337000       0.46358300       3.41559000       0.10660565      -0.00809116      -1.41948549
N        1.34807000       2.89239000       9.03702000      -2.06604080      -0.93875090       0.59336433
N        2.23737000       1.32907000       3.47251000       0.40790655       0.72655262       0.57552087
N        0.39743900       2.24041000       9.23342000       2.41078974       1.40215625      -0.83513030
N        3.08396000       2.09856000       3.42024000      -0.47720652      -0.61101238       0.14538303
N        0.18697300       1.80723000       0.10245600       0.83100111      -0.93604610      -1.97913751
N        3.29532000       2.39052000      12.58820000      -1.18111851      -0.00584196       0.03977826
N       -0.20414600       2.05047000       1.22026000      -2.14194491       1.21611637       3.71043611
N        3.68595000       1.74066000      11.59400000      -0.15875276       0.75172372       0.42627194
N       -0.76847300       2.32757000       2.19702000       1.02221405      -0.39835541      -1.48620047
N        4.24790000       1.21827000      10.75980000       0.27799333      -0.34724599      -0.81101336
C       -1.56603000       3.85587000       7.04927000       0.17511732      -0.10840234      -0.63719135
C        5.12262000       0.21814200       5.62620000       1.96948045       0.53642982      -0.44617330
C        3.15339000       3.89068000       8.14000000       1.49845435      -0.57735150      -1.20535373
C        0.37684700       0.53540900       4.38255000      -1.29720896      -1.36014443       2.16306395
C        0.29077900      -0.66350400      12.57840000      -0.31042574      -0.41063911      -1.27618248
C        3.13660000       4.78384000       0.10104400       1.63449142      -0.93331559      -1.61832946
C        2.12377000      -1.03741000      11.43000000      -0.36173262      -0.05407801      -0.24427486
C        1.35322000       5.29954000       1.18247000       0.31977221       0.25624900       2.31670793
H        2.82277000      -1.13272000      10.65120000       0.63235768      -0.46825496      -1.12456967
H        0.70775000       5.56266000       1.98131000      -0.51802587       0.35154334       0.60982967
44
Lattice="6.6604 0.0 0.0 -1.9016531446419103 6.428112286470541 0.0 -1.2514063926874133 -2.2750363427377365 12.652321829591736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14300.656772153823 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=COVSEM frame=30 pbc="T T T"
N       -2.11528000       4.14829000       8.31336000       1.56354954       0.57879132      -0.68310097
N        5.65440000       0.00579884       4.30404000      -0.37892661       0.94798116       1.42375866
N        3.02241000       3.39366000       6.88266000      -0.06088218      -0.30244298      -0.47599193
N        0.57713300       0.70172200       5.72959000      -1.43264954       0.27408165       1.83865758
N        4.21854000       3.51310000       6.14393000      -0.47062758       0.29355879       1.29635021
N       -0.69719300       0.69384100       6.40156000       0.02386354      -0.06567163       0.29703801
N       -1.38029000       4.83787000       9.28558000       0.69480463      -0.87675132      -1.09180867
N        4.85893000      -0.39871000       3.31933000      -1.02018288      -0.09914842      -0.47933590
N       -0.05193860      -1.49402000      10.38530000      -0.88223291      -0.19085504       0.73653878
N        3.56841000       5.58708000       2.33449000       0.75035589      -0.46631635      -1.13728120
N        0.78839700      -1.02869000      11.36270000       0.23222101      -0.13496646      -0.08815284
N        2.72059000       5.17766000       1.32956000      -0.89130891       1.01888190       2.25830275
N        2.67914000       1.80488000       0.72063200      -0.45530740       0.73612226       1.86683687
N        0.91509200       2.15798000      12.04050000      -0.86167951      -0.94823827      -2.10373831
N        2.54859000      -0.69258200      12.62590000       1.40100954      -0.09842131       0.58649434
N        0.97837500       4.66314000       0.10129100      -0.16183912      -0.40806235      -1.93759877
N       -0.16831000       4.00709000       6.72357000      -1.58069366       0.83561881       4.09010577
N        3.63378000       0.13175900       5.66779000       1.87146485       0.43204046      -0.06674892
N        0.07863120       3.89649000       5.55983000       0.89288756      -0.18736657      -3.09401412
N        3.39492000       0.34237400       6.87420000      -0.49065801      -0.71469469      -0.96629256
N        0.41447400       3.82683000       4.47410000       0.30696812      -0.15640535      -0.54023505
N        3.03535000       0.36196400       7.93401000      -0.73123202       0.47728416       2.30661892
N        2.32609000       3.66231000       9.18010000      -0.38789668      -0.54568065       0.45091699
N        1.19473000       0.67005200       3.44073000      -0.80642136      -1.23134758      -0.30411214
N        1.28663000       2.93589000       9.08532000       1.85561657       1.36927184      -0.65867035
N        2.20734000       1.36404000       3.63844000      -0.97395445      -0.33981139       0.36714376
N        0.26485000       2.45314000       9.14647000      -0.61902908      -0.78218615       0.23733082
N        3.13878000       2.00423000       3.61702000       0.85744234       0.77841177      -0.11298199
N        0.24251000       1.57665000       0.21454400       0.34449131       0.15893120      -0.15061162
N        3.31166000       2.51341000      12.56210000      -1.04258233      -0.55250436       0.08858839
N       -0.22811100       2.11831000       1.22985000       0.40435739       0.17945477       0.09241779
N        3.68156000       1.83839000      11.56990000      -1.05129323       1.73204421       2.27492751
N       -0.77076800       2.58914000       2.11516000      -0.19849328      -0.07031607      -0.00007242
N        4.23047000       1.33958000      10.73800000       1.37980308      -1.49050450      -2.54592692
C       -1.55110000       3.94205000       7.02133000       0.58975450      -0.21650437      -0.09409723
C        5.03765000       0.34793700       5.51994000       0.74596445      -0.64274494      -0.55497262
C        3.26102000       3.68512000       8.14818000      -1.85231528       0.12110102       0.00148637
C        0.32860200       0.37197400       4.51171000       1.52152229       0.41453639      -2.42501822
C        0.36477400      -0.64708800      12.62680000      -1.00245255      -0.91048934      -0.82910364
C        3.16519000       4.71668000       0.15861900       2.38667793       0.43900044      -0.70131981
C        2.20104000      -1.07138000      11.44700000      -2.55712665       0.31281378      -1.14450600
C        1.31791000       5.15385000       1.22481000      -0.23251771       0.50777436       3.47340611
H        2.63394000      -1.21021000      10.49930000       1.60698576      -0.34096839      -0.67948086
H        0.63469000       5.31687000       2.09541000       0.71255553       0.16470075      -0.82174514
44
Lattice="6.6604 0.0 0.0 -1.9016531446419103 6.428112286470541 0.0 -1.2514063926874133 -2.2750363427377365 12.652321829591736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14300.890653999046 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=COVSEM frame=49 pbc="T T T"
N       -2.21016000       4.30767000       8.20260000      -1.43441845      -0.56566326       2.23670034
N        5.57979000       0.00332383       4.44463000      -0.27624344       0.33326022      -1.57674958
N        2.87059000       3.31254000       6.92961000       0.42307091      -0.48704716       0.00909867
N        0.51046600       0.72021900       5.78689000       1.01417164       0.37161800       0.85665044
N        4.05927000       3.43112000       6.19349000       0.23377910       0.49515745       0.03429384
N       -0.63337500       0.56569100       6.50390000      -1.07591411       0.43297634       1.80006532
N       -1.41044000       4.75736000       9.24632000       0.46124151      -0.17114754      -0.35045267
N        4.78545000      -0.32908500       3.36700000       0.82318496      -1.17267501      -1.66080409
N       -0.06143920      -1.59017000      10.37930000      -0.32126757      -0.37217952      -0.77659657
N        3.61631000       5.62737000       2.40615000      -1.11443438      -0.34024437       0.06089864
N        0.82902800      -1.27409000      11.37180000      -0.58111045       0.71070948       0.39379736
N        2.85080000       5.13118000       1.31430000      -0.14608494       0.23886988       1.51669376
N        2.58476000       1.78098000       0.78126500      -0.31649509      -0.68005164      -1.36175908
N        1.15194000       2.11775000      11.90670000      -0.62565739      -0.02837243       0.29955974
N        2.50995000      -0.75175500      12.69950000       0.12056006       0.28569173      -0.51687401
N        1.18939000       4.67159000      -0.05508570      -0.29129108      -1.17125576      -1.89349921
N       -0.35264400       4.29768000       6.68206000      -0.47538052      -0.16756239      -0.08844132
N        3.63407000      -0.10762700       5.95683000       2.37493828       0.91148178      -0.35936463
N        0.07414610       4.09956000       5.51916000      -0.44170318       0.07294785       0.87256042
N        3.25536000       0.22486500       7.10362000       0.89860056      -0.09608264      -1.34532459
N        0.69877100       4.04693000       4.56785000      -0.10303336      -0.32546721      -0.44189550
N        2.78801000       0.48825300       8.09625000      -0.58074021       0.23804199       1.32447294
N        2.29377000       3.78482000       9.23676000      -0.58170181      -0.62363650       0.38742668
N        1.09994000       0.55123700       3.44893000       0.33319954       0.16669902       0.02560865
N        1.28656000       3.04070000       9.09208000      -1.90338253      -0.38420560       0.32213814
N        2.07102000       1.36011000       3.57712000      -0.83016807       0.07827364       0.63373579
N        0.27003400       2.50879000       9.12799000       1.22384511       0.21723405      -0.11267551
N        2.90646000       2.13876000       3.53518000      -0.09534885      -0.56859432       0.03117936
N        0.19584200       1.38234000       0.17227100       0.64149024       0.89482103       0.72553446
N        3.49347000       2.29887000      12.53100000      -0.15671748       0.16076080       0.69966402
N       -0.09928740       2.16378000       1.14011000       0.39933552      -2.05241910      -2.65599071
N        3.90000000       1.89727000      11.42710000      -0.38661781       0.27973551       0.09578748
N       -0.59458600       2.86908000       1.84637000      -1.08622938       1.51960939       2.38838000
N        4.42644000       1.61558000      10.45720000       0.03542265      -0.29128645      -0.23551665
C       -1.69736000       4.01761000       6.97839000       0.81110591      -0.52452047      -1.53729858
C        5.06290000       0.23829800       5.68428000      -2.73546865      -1.07605295       1.06187589
C        3.11675000       3.67480000       8.16378000       2.26841233       2.16761994      -0.86432261
C        0.24857100       0.41440600       4.56392000       1.13385649      -0.15309788      -2.24106608
C        0.32957300      -0.83872900      12.61300000       0.42117807      -0.49063899      -0.24314666
C        3.37235000       4.62740000       0.11218200       0.60568506       0.85770973      -0.00046487
C        2.20593000      -1.13135000      11.45870000       0.06700449      -0.27421227       1.21141639
C        1.44473000       5.00861000       1.14985000       1.73626597       1.10302383       0.45809499
H        2.91975000      -1.44917000      10.70940000      -0.04463718       0.16427858      -0.06428169
H        0.70889300       5.25742000       1.86951000      -0.42229752       0.31590270       0.88089594
44
Lattice="6.6604 0.0 0.0 -1.9016531446419103 6.428112286470541 0.0 -1.2514063926874133 -2.2750363427377365 12.652321829591736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14300.574076757937 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=COVSEM frame=50 pbc="T T T"
N       -2.23124000       4.30636000       8.23264000       0.24394987      -0.04236340       0.41110603
N        5.58664000       0.01906340       4.46425000       0.43752771      -0.32823577      -4.14269511
N        2.89820000       3.28867000       6.95133000       0.02622633      -0.11041911       0.02203636
N        0.48720900       0.67422400       5.79349000       2.29136714       1.51494541       2.52019532
N        4.05215000       3.42553000       6.21739000       1.09544421       0.36854347      -0.44695955
N       -0.66151500       0.59195500       6.51826000      -1.04099853      -0.41350384       0.66875936
N       -1.42063000       4.78002000       9.24372000       0.88733912      -0.40723240      -0.94292637
N        4.81124000      -0.33677600       3.35232000      -0.05886901      -0.70277505      -0.52655164
N       -0.06680650      -1.57911000      10.35100000      -0.34304173      -0.16179592       1.19644229
N        3.62092000       5.63021000       2.40602000      -0.43085416      -0.58912201      -0.40252677
N        0.83752100      -1.30380000      11.39000000      -1.54888397       0.88220206      -0.67494029
N        2.85877000       5.12821000       1.31297000       0.24710307       0.05544841       0.81318851
N        2.56694000       1.75967000       0.76281200       0.77588694       0.43301645      -0.19422987
N        1.16833000       2.10032000      11.89860000      -0.34850018       0.22290899       0.49952112
N        2.56712000      -0.74157800      12.69600000      -2.26694680      -0.01970375      -0.03256462
N        1.17473000       4.68541000      -0.07836060       0.74242661      -1.31600887      -1.75068471
N       -0.36490300       4.28816000       6.70582000       0.25818915      -0.08579771      -0.85096316
N        3.62491000      -0.13767500       5.96433000       2.49616065       1.22249271       0.10238493
N        0.06958540       4.11448000       5.52777000      -0.23245755       0.02065542       0.77944535
N        3.28010000       0.22029900       7.12905000      -0.38844381       0.33556650       0.15213989
N        0.70981500       4.07822000       4.57570000      -0.63605493      -0.29297052       0.36488170
N        2.75404000       0.50436100       8.11429000       0.77128981      -0.43163371      -0.96334093
N        2.27274000       3.78528000       9.24536000      -0.48990108      -0.88356474      -0.31199668
N        1.08693000       0.53805300       3.43603000      -0.03042782      -0.41133948       0.04154085
N        1.24158000       3.03794000       9.11292000       2.13658673       1.55189730      -0.46786210
N        2.05881000       1.31993000       3.53964000      -1.02366416       0.02033439       0.83983542
N        0.25082300       2.50389000       9.09003000      -1.05982929      -0.90854558       0.10840182
N        2.86625000       2.11161000       3.54343000       1.02655922       0.36239956      -0.08214315
N        0.18096600       1.38933000       0.14971800       1.31738698       0.54750099       0.08855548
N        3.50401000       2.31700000      12.54350000       1.23529166      -0.22901279      -0.64879217
N       -0.11325600       2.14027000       1.11332000      -1.66470702       1.43260326       0.86668802
N        3.94441000       1.93467000      11.41810000      -1.23151214       0.45578049       1.21845093
N       -0.59574500       2.87533000       1.85924000       0.78350255      -1.33914880      -0.44472011
N        4.44284000       1.63932000      10.43850000       0.10136060      -0.16433360      -0.07545159
C       -1.69252000       4.00886000       6.99479000       0.23618771      -0.42502135      -1.30973024
C        5.06632000       0.20761000       5.65705000      -3.50597170      -0.27143650       3.38138633
C        3.15849000       3.73299000       8.15096000      -1.51605612       0.64132055       1.56670685
C        0.28016300       0.43009000       4.57486000      -0.70446684      -1.08082492      -2.84080160
C        0.33863700      -0.79043800      12.58310000      -0.54251819      -1.38974297       0.11293931
C        3.40380000       4.62972000       0.10758600      -0.96163886       0.70620491      -0.22999855
C        2.17709000      -1.15795000      11.49730000       3.00430319      -0.62501461       0.09272221
C        1.46715000       5.01172000       1.11979000       0.30453431       1.85095774       2.06864276
H        2.97224000      -1.52727000      10.84010000      -0.67505856       0.23710868      -0.38758815
H        0.75395300       5.34994000       1.88280000       0.28217292      -0.23234545      -0.18852048
44
Lattice="6.6604 0.0 0.0 -1.9016531446419103 6.428112286470541 0.0 -1.2514063926874133 -2.2750363427377365 12.652321829591736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14300.496197777016 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=COVSEM frame=70 pbc="T T T"
N       -2.19882000       4.15344000       8.17730000       0.28141598       0.99956263       2.06519234
N        5.56755000      -0.02387750       4.43378000       0.75354406       0.11481570      -0.08556888
N        2.84287000       3.60406000       6.75666000       0.60161243      -0.25074169       0.35991433
N        0.44158000       0.63886400       5.91927000       0.49613704       0.77467853       1.13909126
N        4.04926000       3.75601000       6.04947000      -1.45350632      -0.31203936      -1.06162906
N       -0.79422800       0.55732200       6.59597000       0.89750012      -0.25892089      -0.73024986
N       -1.41154000       4.51181000       9.28506000       0.56314873       0.40843568       0.34489703
N        4.86403000      -0.59859900       3.40442000      -0.42600403       0.39776560       0.17004196
N       -0.11723200      -1.28432000      10.21890000      -1.55422672      -0.84451483      -1.50875933
N        3.63632000       5.73282000       2.35089000       0.63650744       0.17825715      -0.35952095
N        0.63804400      -1.01838000      11.29020000       1.47112867      -0.10790097       1.12604034
N        2.90614000       5.26744000       1.27291000       1.50106145      -0.50936742       1.30268541
N        2.45504000       1.54945000       0.81307300      -3.10034418       0.10503419      -0.25300015
N        1.40113000       2.11238000      11.88350000       0.99828737       0.47446881       0.39685903
N        2.29490000      -1.01395000      12.76250000       2.20852620       0.28081794      -2.33406802
N        1.46103000       4.50881000      -0.17112700      -2.32540340       0.30904969       2.12057904
N       -0.36340900       4.39968000       6.63212000      -0.69600791      -0.16533119       0.99788628
N        3.66556000       0.12658500       5.90463000      -0.77777928      -1.09936772      -0.88551878
N       -0.05284860       4.11646000       5.47336000       0.52744639      -0.30935873      -0.30875452
N        3.38343000       0.20320300       7.10450000      -0.17264546       0.72413578      -0.75909764
N        0.37954200       3.87023000       4.45262000       0.30532930       0.01794496      -0.57087232
N        2.98033000       0.46777300       8.12000000      -0.70754702      -0.02098257       1.98338498
N        2.25029000       3.75898000       9.08963000      -1.75062301      -1.34142165       0.66031071
N        1.18039000       0.43702800       3.61975000       0.48037617       0.42488560      -0.43798588
N        1.24253000       2.94042000       8.93030000       3.63772531       2.34134424      -0.27276474
N        2.11345000       1.27274000       3.72327000       1.20645416       0.26892042       0.66357087
N        0.33142700       2.28735000       8.91654000      -1.42206688      -1.02205465       0.15175679
N        3.06766000       1.91700000       3.76971000      -1.32644241      -0.52826400      -0.48405285
N        0.02724340       1.76916000       0.05058130       0.16863300      -0.17065594       1.89967500
N        3.64964000       2.39910000      12.68170000       1.42952822       0.53060884      -0.06860115
N       -0.25972200       2.07088000       1.26436000       0.10140122       0.05357356      -1.70430201
N        4.10603000       2.12942000      11.52990000      -2.77920825       1.06344941       4.32039948
N       -0.61869200       2.47716000       2.25812000      -0.49584187      -0.07685233       0.51413733
N        4.49305000       1.75999000      10.56150000       1.68840231      -1.18921235      -3.73989067
C       -1.71020000       4.08594000       6.90173000       2.23294139       0.33479568       0.33130875
C        5.00477000       0.15828600       5.68102000       0.22769278       0.51544962       0.11272436
C        3.14536000       3.80525000       8.04243000      -1.89512415       0.01466218      -0.79070678
C        0.28185300       0.40265800       4.66132000      -1.24513384      -0.96153602      -0.87450932
C        0.13589800      -0.75602100      12.60830000       1.38127375       0.01311597      -1.48850418
C        3.53569000       4.82678000       0.13702800       0.93923427      -0.66031071      -1.67309396
C        2.03916000      -1.13342000      11.44640000      -0.36867562      -0.44869144       0.39631704
C        1.60974000       4.96556000       1.10855000      -1.85097830      -0.59947327      -1.84148579
H        2.69730000      -1.34462000      10.55130000      -0.52047870       0.26164060       1.38720272
H        0.83463900       5.03150000       1.87018000       0.13273012       0.26958839      -0.21103255
44
Lattice="6.6604 0.0 0.0 -1.9016531446419103 6.428112286470541 0.0 -1.2514063926874133 -2.2750363427377365 12.652321829591736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14300.947035986632 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=COVSEM frame=80 pbc="T T T"
N       -2.17423000       4.27931000       8.16663000       0.70269278      -0.36341772       0.53870268
N        5.62835000      -0.01034450       4.46394000       0.33877832      -0.76180244      -1.41205500
N        2.92611000       3.70855000       6.72033000      -0.70038393      -0.92379222      -2.74393786
N        0.50250300       0.65888600       5.95496000       0.26091503       0.33008131      -0.78217072
N        4.15248000       3.75845000       6.06399000      -1.43640335      -0.57794800      -2.60572564
N       -0.72186300       0.58339700       6.61550000      -0.27568242      -1.24712902      -1.61429283
N       -1.40847000       4.54879000       9.27677000      -0.68167144       1.09613841       1.16148557
N        4.95486000      -0.64145600       3.41795000       0.50520634       0.21454313      -0.73522238
N       -0.20139700      -1.35113000      10.23740000       0.42420425      -0.23316100      -1.03229278
N        3.73600000       5.69366000       2.32727000      -0.18393415      -0.07966717       1.77554214
N        0.58748100      -0.97699900      11.30670000      -0.43307816      -0.59374485      -0.33347414
N        2.99369000       5.09206000       1.35201000       0.25455053       0.53100994       0.41912735
N        2.28308000       1.68939000       0.81053200       1.36075121       0.29003689      -0.51464744
N        1.30659000       2.17092000      11.92230000      -1.96722816       0.05318121      -0.15036531
N        2.22311000      -0.84264700      12.74520000       0.91259764       0.18994282       0.29994952
N        1.31671000       4.76062000      -0.02237460       0.59054126      -0.64351113      -0.63623490
N       -0.22433400       4.18498000       6.68135000      -1.08132372       0.01211668       1.15493440
N        3.71568000      -0.03331620       6.00182000       0.27172035      -0.11497716      -1.99446129
N        0.01871730       3.92745000       5.50207000       0.89348406       0.16122771      -1.26283846
N        3.44700000       0.30458700       7.15177000      -0.68286957      -0.71033924       0.92410590
N        0.37008200       3.79387000       4.42712000       0.11566210      -0.21126138      -0.12207135
N        3.02419000       0.37715400       8.20558000      -0.17959978       0.59227932       0.57898158
N        2.30406000       3.67689000       9.02647000      -0.56228484      -0.01034411       0.01434727
N        1.14274000       0.55000200       3.56340000       0.67359818       0.03477993       0.07112186
N        1.31585000       2.90746000       8.81420000       1.02700145       0.66232646      -0.11035843
N        2.12916000       1.33037000       3.68558000      -1.53565307      -1.04755485       0.41388950
N        0.39784200       2.23548000       8.80291000       0.00813749      -0.09947495       0.21207076
N        3.01354000       2.02522000       3.58241000       0.99218357       0.70743904       0.00282347
N       -0.01937530       1.52890000       0.19541300      -0.98923708       0.86366955       0.32676973
N        3.61422000       2.45762000      12.57860000       0.90866385       0.02909070       1.26849488
N       -0.38546700       2.03659000       1.29335000      -1.58147013       0.37355455       1.48022009
N        4.08359000       2.04785000      11.51570000      -1.16129017       0.47243095      -0.04617938
N       -0.95494900       2.38865000       2.24727000       1.40988499      -0.67743426      -2.18486176
N        4.47031000       1.81006000      10.48230000       0.92875960      -0.68139890      -1.15212675
C       -1.61019000       4.03277000       6.91361000       2.23175868       0.92672842       2.06341827
C        5.05793000       0.09843850       5.69464000       0.33597942       1.71829910       2.14673230
C        3.15140000       3.94349000       7.93892000      -0.81853640       0.04424946       3.84845293
C        0.32209600       0.36963900       4.66324000      -0.25406510       0.34183845       0.64479154
C        0.06845560      -0.63476700      12.58580000       0.22807331      -1.29637593      -1.14493795
C        3.51129000       4.70625000       0.10692800       0.22514019       0.40121808       0.83071315
C        1.96284000      -1.09537000      11.47860000      -0.50091774       0.02808082       0.53112306
C        1.62900000       5.11189000       1.20239000      -1.01810543       0.43571097      -0.40695832
H        2.63592000      -1.42871000      10.67280000      -0.18460624       0.34212127       0.50602910
H        0.90671200       5.57578000       1.90395000       0.62804337      -0.57876561      -0.22859370
44
Lattice="6.6604 0.0 0.0 -1.9016531446419103 6.428112286470541 0.0 -1.2514063926874133 -2.2750363427377365 12.652321829591736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14300.603737166466 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=COVSEM frame=99 pbc="T T T"
N       -2.08409000       4.15305000       8.18619000      -0.43269352       0.05793724      -0.17877652
N        5.66499000       0.06588720       4.39111000      -1.97800109      -0.55422700       1.24556064
N        2.96815000       3.49268000       6.79047000      -0.39052537      -0.55752829      -0.79133927
N        0.51541400       0.88958900       5.75468000      -0.96450307       0.11819001       1.65665947
N        4.18014000       3.52378000       6.06158000      -0.56603865       0.47035041       0.15540827
N       -0.73123700       0.77727500       6.54301000       0.60235291      -1.03170142      -2.07131670
N       -1.34196000       4.70617000       9.23184000       0.23354564      -0.57301148      -1.81332707
N        4.91931000      -0.40984300       3.36823000      -0.70903826      -0.06219961       0.31608937
N       -0.12069000      -1.65119000      10.26330000      -0.85850677       0.48242534       0.90314112
N        3.68687000       5.61463000       2.38534000       0.95072196       0.45289622       0.87710099
N        0.57520700      -1.10532000      11.30100000       1.46716402      -0.40893961      -0.76435812
N        2.90747000       5.21029000       1.39231000      -0.29539044      -0.70317100      -1.66593087
N        2.14045000       1.73408000       0.73506800       0.66096377       0.65856751       1.01427449
N        1.29417000       2.23935000      11.97270000      -1.20753403      -0.41706944      -1.33645942
N        2.15416000      -0.62944900      12.79620000      -0.42254486      -0.72659890      -2.20321944
N        1.31870000       4.68599000      -0.02492560      -0.52894791      -0.17887833      -0.61432396
N       -0.23227500       4.19988000       6.67414000       1.97215440      -0.32491493      -1.55827364
N        3.69834000      -0.02140740       5.89521000       0.16618737       0.00625009       0.36856558
N        0.21990100       3.91070000       5.50895000      -2.28754648       0.74039544       3.20533261
N        3.42593000       0.26084500       7.09500000      -0.11062994      -0.59087550      -2.64436932
N        0.61152600       3.72512000       4.47360000       0.79671802      -0.15779477      -1.60226007
N        2.93371000       0.47847500       8.06957000      -1.03012791       0.57832852       2.89653797
N        2.31617000       3.72277000       9.17775000       0.32323292      -0.30411317      -1.09499684
N        1.18314000       0.64684000       3.46075000      -0.11683041      -0.57152024       0.41011461
N        1.37270000       2.88786000       9.02484000       0.77463225       1.00386152      -0.44102338
N        2.12002000       1.42180000       3.79167000       0.04840529       0.52750295      -0.96697647
N        0.46619400       2.21194000       8.98496000      -0.50739795      -0.58260169       0.24884062
N        2.91933000       2.22866000       3.78856000       0.62113739      -0.17579095       0.06238833
N       -0.17980600       1.31321000      -0.02472260       0.26296678       1.26212883       1.78916898
N        3.59787000       2.57102000      12.64120000      -0.11707055       0.46222881       1.18945917
N       -0.50858100       1.84713000       1.11776000       1.37312850      -1.86988106      -4.54434257
N        4.08379000       2.08466000      11.62890000       2.28436860      -3.12321157      -4.26315644
N       -1.00911000       2.30510000       1.99196000      -1.44857495       1.50914500       3.20043208
N        4.66981000       1.53782000      10.74900000      -2.33517874       2.29134143       3.01467502
C       -1.55717000       3.95474000       6.88889000      -0.54777867      -0.11893769       1.16514168
C        5.02575000       0.23750100       5.70134000       3.47486649       1.26025193      -1.63931481
C        3.17888000       3.79909000       8.03189000       1.03129005       0.31289194       1.61275017
C        0.30424100       0.49322900       4.52306000      -0.27991343       0.10354552       0.79879033
C       -0.03431180      -0.81715200      12.50170000       0.21985040      -0.69114853      -0.78121427
C        3.47481000       4.81471000       0.15539300       0.56805953       0.62932892       1.54051760
C        1.98939000      -0.97615700      11.48100000      -2.33673683       0.65657233       3.74594304
C        1.52007000       5.09322000       1.18870000       0.18843667       0.17929074       1.05821978
H        2.75025000      -1.29975000      10.83410000       0.78113199      -0.18760311      -1.07523020
H        0.73723900       5.23214000       1.95766000       0.67019918       0.14828632      -0.42490874
44
Lattice="6.6604 0.0 0.0 -1.9016531446419103 6.428112286470541 0.0 -1.2514063926874133 -2.2750363427377365 12.652321829591736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-14300.885429413325 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=COVSEM frame=100 pbc="T T T"
N       -2.06816000       4.13229000       8.19665000      -0.59892820       0.08295870      -0.85336457
N        5.66658000       0.08812950       4.43466000      -2.69950406      -1.77635461      -2.03336208
N        2.94210000       3.48901000       6.78420000       0.83248721      -0.02510235      -0.09207069
N        0.48913300       0.87356800       5.76157000      -0.15657453       0.32315630       1.59728756
N        4.18894000       3.55058000       6.05478000      -1.61222567       0.11321544      -0.27254619
N       -0.73779700       0.77847800       6.53305000       1.08693386      -1.04367762      -1.77162892
N       -1.33131000       4.70283000       9.22050000      -0.63873916      -0.69014065      -0.93116615
N        4.92037000      -0.37283200       3.36212000      -0.70374179      -0.05155010       0.61867427
N       -0.14876000      -1.65190000      10.24910000       0.61171172       0.70676026       0.49881047
N        3.70127000       5.62885000       2.39683000       0.69553997       0.45462349       1.17801776
N        0.57507600      -1.10921000      11.28070000       0.94310121      -0.08011095       0.26703632
N        2.92245000       5.19989000       1.41013000      -0.77040535      -0.55756429      -2.52402626
N        2.15078000       1.73191000       0.73085000       0.41234890       0.68678793       1.48805681
N        1.28167000       2.23173000      11.95200000       0.20686325       0.14842002       0.10298142
N        2.15480000      -0.63546300      12.78030000      -0.17317614      -0.03753096       0.09988941
N        1.30881000       4.67423000      -0.04515400      -0.14010867       0.19238434       0.00402611
N       -0.21166000       4.15910000       6.66579000       0.35804977       0.05066446       0.22255880
N        3.69264000       0.00757267       5.88872000       0.77306387      -0.10402221       0.06690987
N        0.22676400       3.91507000       5.52836000      -0.62934949      -0.25936723      -0.86140183
N        3.41188000       0.24572100       7.08834000      -0.94407823       0.19326057      -0.06039316
N        0.62766100       3.70435000       4.47400000      -0.19531128       0.39947693       0.78719980
N        2.92742000       0.46567200       8.09756000       0.27605215      -0.12039396       0.05860675
N        2.32521000       3.70969000       9.17320000       0.25805597      -0.66939185      -1.33436140
N        1.17706000       0.68272700       3.45812000      -2.21431118      -2.24400228       0.26092686
N        1.37624000       2.86484000       8.98959000       1.64814912       1.88738513       0.02291275
N        2.11070000       1.39421000       3.79151000       2.53822904       3.26918338      -0.29293298
N        0.45122800       2.22715000       9.03674000      -1.09159784      -1.08612139       0.06808024
N        2.90322000       2.23316000       3.82872000      -0.37299816      -1.52676734      -0.00065926
N       -0.15907200       1.33212000      -0.01717700       0.74289455       0.78367739       0.58834039
N        3.61792000       2.54851000      12.64100000      -0.40990532       0.21484395       0.54004479
N       -0.48172200       1.87585000       1.07338000      -2.78066350       1.62453096       3.16113020
N        4.06892000       2.03755000      11.59410000      -1.66213592       0.73952640       2.08031042
N       -1.02421000       2.33916000       2.01294000       2.09634896      -1.51046140      -3.04694237
N        4.64488000       1.55185000      10.76820000       1.16326477      -1.03693619      -2.34323143
C       -1.57683000       3.96327000       6.88394000       1.39904008       0.11869652       1.26019536
C        5.05818000       0.22955300       5.67080000       0.51612839       1.39435038       0.48379317
C        3.20710000       3.79133000       8.03502000      -0.18749616      -0.08036189       1.24102007
C        0.28150100       0.46833100       4.52320000       1.66729869       1.12674482       1.08318519
C       -0.00940967      -0.81595600      12.49660000      -0.48869215      -0.82907278      -1.11524685
C        3.47841000       4.83438000       0.16741800       0.41465209      -0.34519888      -0.12130259
C        1.97611000      -0.95847800      11.53420000      -0.36105179      -0.66031071      -0.92384879
C        1.51751000       5.10552000       1.16503000       1.75789409      -0.29978909      -0.20112969
H        2.78817000      -1.19530000      10.84180000      -0.44363562       0.10933513      -0.11197977
H        0.81324600       5.22381000       1.92440000      -1.12347952       0.41424946       1.11160617
40
Lattice="5.3719 0.0 0.0 0.0 6.8819 0.0 0.0 0.0 10.8378" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7267.569463858868 energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" name crystal=NIKVUZ frame=0 pbc="T T T"
O        0.31692900       0.99801900       3.05328000      -0.01925052      -0.02874365      -0.01923921
O        3.00263000       2.44335000       7.78473000      -0.01429163       0.02099393       0.01552293
O        5.05522000       4.43860000       2.36578000       0.01501169      -0.02246399       0.01679959
O        2.36993000       5.88516000       8.47163000      -0.00110436       0.00174112      -0.00690254
O        5.04152000       2.99531000       5.54604000      -0.02724341      -0.00174768       0.01504383
O        2.35579000       0.44566700       5.29205000      -0.03139831       0.00131992      -0.02009389
O        0.33051100       6.43622000      10.71060000       0.02392124      -0.00127244      -0.01372851
O        3.01764000       3.88672000       0.12829400       0.00102084       0.00103716      -0.00617265
C        0.90230000       1.95266000       3.53503000       0.01686587      -0.00415657      -0.00767073
C        3.58810000       1.48863000       7.30299000       0.01896585      -0.00126277       0.00400509
C        4.46970000       5.39324000       1.88406000      -0.01903948       0.00423183       0.00359221
C        1.78399000       4.93047000       8.95323000      -0.02244455      -0.02038504       0.00527755
C        0.57899900       2.92419000       4.73145000      -0.00760399       0.00253981       0.01129979
C        3.26514000       0.51678100       6.10657000      -0.01033712      -0.00270164      -0.01403056
C        4.79294000       6.36514000       0.68737200       0.00750541       0.00218454      -0.00940448
C        2.10800000       3.95751000      10.15140000      -0.01334449       0.00102271      -0.01208233
C        1.84728000       3.71527000       4.42247000       0.01775969       0.03001547       0.01960708
C        4.53343000       6.60718000       6.41515000       0.01434748      -0.02289094      -0.01621476
C        3.52447000       0.27466000       0.99625800      -0.01499838       0.02334500      -0.01581660
C        0.83826900       3.16550000       9.84194000      -0.00901969      -0.00786475       0.00731067
H        2.60353000       3.64135000       5.23063000       0.01009163       0.00076267       0.01079077
H        5.28982000       6.68169000       5.60678000       0.00392720      -0.00379150      -0.00408354
H        2.76804000       0.20024400      11.02570000      -0.00341464       0.00366960      -0.00320783
H        0.08119390       3.24108000      -0.18683500       0.01689127      -0.01085797      -0.01817266
H        1.67358000       4.77352000       4.20345000      -0.00208317       0.00896256      -0.00295851
H        4.35936000       5.54877000       6.63457000       0.00104835       0.00079216      -0.00075635
H        3.69843000       1.33311000       1.21567000      -0.00061135      -0.00118911      -0.00084740
H        1.01281000       2.10638000       9.62162000      -0.00861356       0.02988229       0.01109143
C        2.15391000       2.77824000       3.21726000      -0.00095611      -0.02045307      -0.00340469
C        4.83964000       0.66269900       7.62030000       0.00264694       0.02055962       0.00728918
C        3.21793000       6.21920000       2.20169000       0.00222579      -0.02023597       0.00227853
C        0.53095500       4.10360000       8.63518000       0.02250697       0.02138016       0.01662774
H        2.10899000       3.24201000       2.22615000      -0.00737058       0.01639459      -0.02369482
H        4.79503000       7.08104000       8.61135000      -0.00857160      -0.01939291       0.02871002
H        3.26294000      -0.19886600       3.19291000       0.00655585       0.01465097       0.02047169
H        0.57735200       3.63880000       7.64322000      -0.00166863       0.00468748       0.01345340
H        3.10062000       2.22111000       3.30657000       0.00689889      -0.01265008       0.00621081
H        0.41441400       1.21965000       7.53135000       0.01122945       0.01569098      -0.00815508
H        2.27114000       5.66197000       2.11229000      -0.00377589      -0.01006463      -0.00527894
H        4.95553000       4.66213000       8.72594000       0.02772107      -0.01373987      -0.00346634
40
Lattice="5.3719 0.0 0.0 0.0 6.8819 0.0 0.0 0.0 10.8378" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7266.1367300700795 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=NIKVUZ frame=10 pbc="T T T"
O        0.48602900       0.98961100       3.03245000       0.17050271       1.62337911       0.74280199
O        2.97674000       2.43746000       7.87941000       0.41351515      -1.91100842      -1.22005530
O        5.16566000       4.44612000       2.22285000       0.57083632      -0.93843209       0.47122562
O        2.50196000       5.83856000       8.36820000      -0.11608377      -0.45210792       0.84774928
O        4.89164000       3.08979000       5.52886000      -0.58134185      -0.27056284       0.29486851
O        2.38387000       0.38941900       5.10080000       1.17969412       0.43046026       1.86826126
O        0.33220700       6.52395000      10.68980000      -1.47998869      -0.40157546       1.52874709
O        3.07871000       3.70708000       0.19654300       0.62795081      -0.02799458       0.86255369
C        0.88712500       2.04897000       3.54281000       0.10286264      -1.44353044      -1.07965764
C        3.45345000       1.42638000       7.33741000       1.04158989       0.71853592       0.69634215
C        4.49848000       5.35912000       1.79032000      -0.33426912      -0.03536054       0.67906434
C        1.88273000       5.00596000       9.01816000      -0.60439950       0.13790009      -0.22965196
C        0.45152100       3.00522000       4.75505000       0.62998712      -0.42196071      -0.06715773
C        3.21695000       0.47003000       6.03161000      -1.15311920      -0.40840637      -1.59287554
C        4.78467000       6.36411000       0.69419700       0.52406282       1.36270525      -2.34040836
C        2.15942000       3.92743000      10.29470000      -0.66453761       0.77462710      -2.21749935
C        1.75426000       3.73988000       4.61253000      -0.43203429       0.84010796      -1.96209624
C        4.50777000       6.57984000       6.32457000       0.03446240       0.81783706       0.20225069
C        3.40616000       0.17319900       1.00874000       1.81020575      -0.20401858       0.47108523
C        0.85154700       3.27096000       9.89542000       0.18599926       1.26714248      -0.33468564
H        2.53043000       3.59590000       5.30372000       1.04683494      -0.22512734       1.91405261
H        5.34111000       6.71927000       5.59763000      -0.37395050      -0.06616785      -0.23061458
H        2.69794000      -0.03232140      11.06690000      -0.76296458       0.16711399      -0.87785175
H        0.16209400       3.47972000      -0.14752800      -0.98978730       0.07553953       0.88800761
H        1.62077000       4.81710000       4.44616000       0.01683527      -0.00642503       0.10725357
H        4.37480000       5.51112000       6.52852000      -0.12522301       0.05425748      -0.20146547
H        3.46486000       1.20708000       1.29349000      -0.03648272       0.73723298      -0.22845074
H        0.88367200       2.23139000       9.75455000       0.09424122      -1.58776933      -0.32997692
C        2.14229000       2.93848000       3.33564000      -2.45244675       1.75825404      -1.35980504
C        4.76348000       0.56017600       7.59254000       0.25125643       0.67096022      -0.70189059
C        3.23965000       6.09668000       2.18317000      -1.94509096      -0.94169224       0.27881094
C        0.58446300       4.21134000       8.68579000       0.32749221       0.47096131       0.60916119
H        1.98624000       3.62194000       2.41353000       0.15028509      -1.33078757       1.09846783
H        4.63270000       6.77796000       8.43033000       0.18202331       0.28744728       0.92719122
H        3.23388000      -0.33944400       3.17008000       0.48591279       0.27507873       0.44363357
H        0.79608400       3.77995000       7.71948000      -0.08531743      -0.52618655      -0.53338564
H        3.10350000       2.50730000       3.25281000       1.28873975      -0.77992358       0.19434352
H        0.40102200       1.09349000       7.56475000      -1.13209786      -0.33755962       0.30867019
H        2.22315000       5.55507000       2.20694000       1.21392065       0.27615705      -0.33065004
H        4.95863000       4.74612000       8.61014000       0.91993043      -0.42910581       0.40363080
40
Lattice="5.3719 0.0 0.0 0.0 6.8819 0.0 0.0 0.0 10.8378" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7266.244106191224 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=NIKVUZ frame=20 pbc="T T T"
O        0.33247500       1.23597000       3.01226000       0.07612162       0.09002923       0.81885522
O        2.86408000       2.29061000       7.72974000       0.93309962      -0.10081655      -0.18690892
O        5.07118000       4.37668000       2.26985000       1.29345001      -1.80150514       1.14867633
O        2.58409000       5.79595000       8.56482000      -1.40314356      -1.24458877       0.15026864
O        4.90254000       3.03697000       5.62321000       0.37484422       0.35425739      -0.56041821
O        2.40022000       0.40077400       5.16578000      -0.93270881      -0.15278112      -0.59254158
O        0.26587900       6.56870000      10.75290000      -0.58623209      -0.90810335       0.29352845
O        3.10630000       3.80093000       0.15024700      -2.11993626      -0.40853595      -2.03366033
C        0.88850500       2.09660000       3.68917000       0.45587613      -0.03548616      -1.86559760
C        3.62248000       1.50134000       7.16671000      -1.32421583      -0.45426611      -0.33264676
C        4.46389000       5.31762000       1.87041000      -1.72484513       1.05961332      -0.87430363
C        1.89178000       4.81813000       8.93202000       2.79530336       1.48048234       0.18373977
C        0.45107400       3.06881000       4.79961000      -0.26550343      -0.27953599       1.12449254
C        3.29866000       0.50060600       5.96625000       0.47674063       0.55816079       0.46884426
C        4.70662000       6.30133000       0.68793900       1.47008480       1.26550726      -0.28971293
C        2.20276000       3.79689000      10.09700000       1.05455853       0.77996986       1.77932166
C        1.72996000       3.90135000       4.61837000       0.04991529      -1.65698343      -0.06469153
C        4.53391000       6.58705000       6.32517000       0.33074517      -2.21092761      -0.02418904
C        3.50176000       0.20255400       1.09388000       0.07244957       1.89086640      -0.39192251
C        0.84507600       3.12245000       9.80734000       0.87900361      -1.04411985      -1.16724484
H        2.33766000       3.82546000       5.55055000       0.08079846       0.00158552      -0.29452192
H        5.35862000       6.55754000       5.55888000      -0.59645994      -0.25842004       0.15485857
H        2.81818000       0.25161200      11.05790000      -0.38737423       0.23648133       0.40912165
H        0.09178990       3.08009000      -0.22877200      -0.03865499       0.04046382       0.11392610
H        1.56016000       4.91488000       4.36760000      -0.07419432       1.26335268      -0.25898671
H        4.27289000       5.54766000       6.75531000       0.43122337       1.23211892      -1.10757468
H        3.83378000       1.24862000       1.42429000      -0.61650426      -1.13738919      -0.52267956
H        0.99776100       2.10667000       9.32561000      -0.19650324       0.71974948       0.98163176
C        2.16606000       2.94741000       3.42232000       0.11275933      -0.89123692       2.31816318
C        4.86585000       0.64483500       7.43809000      -0.27229885       1.03681792       3.19511504
C        3.15757000       6.12000000       2.22813000      -0.19055114      -0.75981241       0.64375795
C        0.62547800       4.14230000       8.61699000      -2.42957936      -0.40940087      -0.10611406
H        2.08967000       3.39649000       2.48027000      -0.15114847       0.79002801      -1.65772905
H        4.72308000       7.12495000       8.51283000       0.54272902       0.39855339      -1.38163371
H        3.16253000      -0.35773500       3.27621000      -0.10817917      -0.26624236      -0.86997904
H        0.56075000       3.56886000       7.65670000       0.18481912       0.77568640       0.38735829
H        3.15958000       2.42804000       3.48016000      -0.57053808       0.33692044       0.23669319
H        0.42300600       1.21716000       7.36453000       0.40708019      -0.12985665       0.04353649
H        2.20528000       5.52540000       2.03317000       0.86487797       0.46637086       0.30623793
H        5.04151000       4.78582000       8.71936000       1.10209309      -0.62700979      -0.17507670
40
Lattice="5.3719 0.0 0.0 0.0 6.8819 0.0 0.0 0.0 10.8378" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7266.021054476822 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=NIKVUZ frame=30 pbc="T T T"
O        0.34238600       1.21746000       3.05785000       0.57197789       1.45353204       0.78147138
O        3.06443000       2.34778000       7.71419000      -1.08188936       1.02438921       0.31232064
O        4.98750000       4.23578000       2.31385000      -0.90468893       1.70732563      -0.62695322
O        2.54557000       5.75274000       8.44850000      -0.77976931      -1.29375854       0.49958848
O        4.98087000       3.27672000       5.55075000      -0.18440620      -0.54026591       0.39028318
O        2.31095000       0.40705700       5.29676000      -0.60403955      -0.02362715      -0.78397049
O        0.25187200       6.58545000      10.81660000       1.12920794       0.03443437      -0.82711875
O        2.95900000       3.74247000       0.03138510       2.84632947      -0.42638301       2.94934843
C        0.87412400       2.20318000       3.59671000       0.40061284      -1.52341976      -0.33663248
C        3.54707000       1.33863000       7.26809000       1.71108972      -0.65030912       0.10091786
C        4.39861000       5.26868000       1.92779000       2.12465167      -2.19864287       0.33707060
C        1.87347000       4.80041000       8.89093000       0.02794152       1.80073381      -0.81952885
C        0.59800100       3.09649000       4.85968000      -0.63534016       0.87234445      -0.29745298
C        3.22753000       0.38201200       6.08929000       1.23560019       0.13722183      -0.16414128
C        4.78068000       6.42258000       0.82057900      -1.17612029      -1.53100966       1.08631166
C        2.08649000       3.83526000      10.09030000      -2.69426929       0.06104313      -2.98344640
C        1.84693000       3.94786000       4.57845000      -0.78212444       0.44723208       0.74938915
C        4.65777000       6.62419000       6.13439000      -0.64533147       2.20266408       2.10665395
C        3.53087000       0.21429000       1.22820000      -1.47474878      -0.54888425       0.30525062
C        0.82708100       3.04400000       9.65602000       0.11381348       0.12930643       1.00813983
H        2.58629000       3.95958000       5.42117000      -0.15113664      -0.07250562      -0.53698004
H        5.35664000       6.93953000       5.31407000      -0.51401957      -0.38874154       0.31271145
H        2.74411000       0.39111400      11.30710000       0.03051113      -0.24489295      -0.13134223
H        0.05348530       3.03090000      -0.36073700       0.32347512      -0.31300404      -0.55923036
H        1.51114000       5.01463000       4.38703000       0.43972600      -1.06212272       0.03606096
H        4.65875000       5.58673000       6.37266000       0.14339865      -1.01503553      -0.14961609
H        3.73999000       1.13829000       1.63802000       0.48113928       2.35085732       0.94795031
H        1.16273000       2.03671000       9.32084000      -0.57362854       0.38207467       0.32223687
C        2.14162000       3.03468000       3.37516000       1.11015607       0.50831995      -0.80015302
C        4.90995000       0.68689400       7.52480000      -1.21794700      -1.94463845      -1.28575727
C        3.15217000       5.98953000       2.31832000       0.19958497       1.41135566      -0.97139877
C        0.56104000       4.06707000       8.50651000       0.33235211      -0.07728890       0.89033703
H        2.24329000       3.58619000       2.43018000      -0.37755313      -0.35758749      -0.08691563
H        4.83478000       6.97770000       8.47928000       0.45704444       0.42075435      -0.73686274
H        2.98294000      -0.64900100       3.38246000       0.41715018       0.25790839      -0.31710907
H        0.62389000       3.54480000       7.57215000      -0.08700716       0.15244019      -0.88350304
H        3.12449000       2.51588000       3.47442000      -0.41257824      -0.25966599       0.08659115
H        0.40187500       1.32740000       7.41535000       0.45268385       0.27180314       0.27824838
H        2.23066000       5.59117000       1.93857000      -0.75547753      -0.94118831      -0.10014190
H        4.97896000       4.64793000       8.59763000       0.50362255      -0.21277833      -0.10263587
40
Lattice="5.3719 0.0 0.0 0.0 6.8819 0.0 0.0 0.0 10.8378" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7266.280542234361 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=NIKVUZ frame=49 pbc="T T T"
O        0.19857200       1.18663000       3.26377000       0.04360766       0.16516818       0.47482568
O        3.25041000       2.38668000       7.78680000      -0.36565406       0.72378611       0.52300352
O        5.07164000       4.37686000       2.23693000       0.38479541      -1.19081671       0.52963182
O        2.47175000       5.67176000       8.40024000      -0.51705913      -1.11645013       0.60766995
O        4.82379000       3.36598000       5.59790000       1.59582717      -0.57728979      -1.40270647
O        2.29560000       0.49050000       5.31569000       0.34810166       0.25169454       0.38245828
O        0.51145500       6.53107000      10.89440000      -0.92884701      -0.13622167      -0.00176638
O        2.89028000       3.66323000       0.12274300       1.12437941       0.40661791       0.79328303
C        0.80374600       2.15081000       3.73020000      -0.97563595      -0.82889795      -1.11149818
C        3.78933000       1.47534000       7.21236000       0.33038419      -1.19769184       0.01805778
C        4.48442000       5.34519000       1.82914000       0.03003743       0.98903140      -0.37427497
C        1.88396000       4.67578000       8.85183000       0.32754209       1.85172907      -0.72457287
C        0.41316200       3.19527000       4.82268000       0.64128455       1.33308614       0.56297903
C        3.27924000       0.52939000       6.04991000      -0.10976348      -0.28599872      -0.04791554
C        4.84834000       6.38159000       0.71777400       1.01931385      -0.39632115      -0.46751037
C        2.06419000       3.78695000      10.08350000      -0.09704886      -0.67540309       0.76154019
C        1.80000000       4.02450000       4.35981000      -1.33688109      -2.40214055       1.17907192
C        4.40958000       6.43621000       6.35363000      -0.29617514      -0.46849973       0.93834467
C        3.58605000       0.27488800       1.02233000       0.12854385       1.08194592       0.68914307
C        0.77764700       3.06935000       9.82382000      -0.49496050      -0.53442950      -0.52648479
H        2.57309000       3.92965000       5.20430000      -0.62558025       0.28635147      -1.03262702
H        5.06827000       6.32165000       5.49611000       0.49660498      -0.09245070      -0.29679067
H        2.79230000       0.16991900      11.05690000       0.52973981       0.64164965       0.59115318
H       -0.01967140       3.05305000      -0.21475100       0.46382187       0.31812362      -0.52731269
H        1.57768000       5.00519000       4.04733000      -0.09926824       1.40857887      -0.03980453
H        4.03609000       5.44560000       6.69532000       0.28142318       0.47813623      -0.40554833
H        3.91320000       1.31580000       1.37771000      -0.98656314      -0.94965752      -0.89968556
H        0.96664200       2.02377000       9.54683000       0.05678178      -0.07966100       0.17592002
C        1.95311000       2.95055000       3.21596000       2.01783262       0.45324538       0.41314080
C        4.96462000       0.45534100       7.51854000       0.45718894       1.16167069      -0.88952970
C        3.30633000       6.21025000       2.23917000      -0.58856665      -0.91083901      -0.13492738
C        0.58333800       3.96812000       8.55421000      -0.12445888      -0.44823224       0.51294485
H        1.95587000       3.26309000       2.13976000      -0.54300670      -0.05224893       0.78523547
H        4.97317000       6.94828000       8.56556000      -0.02812303       0.19558587      -0.70424058
H        3.46697000      -0.25709100       3.23406000      -0.03004910       0.25952510       0.11282566
H        0.56142300       3.43135000       7.61775000      -0.11125935      -0.09366940      -0.41243786
H        2.96799000       2.47048000       3.30361000      -0.53797248      -0.18275967       0.13677857
H        0.61253200       0.92635900       7.23703000      -1.12491934      -0.63332442       0.45778749
H        2.36219000       5.60103000       2.26779000       0.29926458       0.66392054      -0.35416432
H        5.09109000       4.60147000       8.67168000      -0.65469028       0.58316734      -0.29200687
40
Lattice="5.3719 0.0 0.0 0.0 6.8819 0.0 0.0 0.0 10.8378" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7266.099396051272 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=NIKVUZ frame=50 pbc="T T T"
O        0.17797500       1.17201000       3.26680000       0.86030655       0.98752987       1.10108521
O        3.23405000       2.36927000       7.78649000       0.69894411      -0.74871553      -0.66766921
O        5.08235000       4.38603000       2.24777000      -0.39783656      -0.01171765      -0.16566286
O        2.48532000       5.66584000       8.40323000      -0.70662142      -1.36409878       1.12412744
O        4.84558000       3.35542000       5.58707000       0.72431576      -0.27609740      -1.03014334
O        2.32085000       0.49349500       5.32618000      -0.84617576       0.18949185      -0.27552250
O        0.49459900       6.52944000      10.87550000       2.12244566      -0.04130364      -1.58133643
O        2.89346000       3.68646000       0.13884900       1.44963424       0.27727496       0.92724779
C        0.81384600       2.12348000       3.77131000      -1.22594313      -0.99236355      -2.38835943
C        3.81214000       1.45852000       7.16878000      -1.76683124       0.92607022       2.07624294
C        4.48894000       5.35983000       1.79797000       0.92602394      -0.65538448       1.34968004
C        1.88219000       4.69342000       8.90429000      -0.24916766       1.84560470      -2.28602953
C        0.40026200       3.20589000       4.78505000       1.10055042       0.89667223       1.18403414
C        3.27359000       0.52227900       6.07322000       1.23385698      -0.27404772      -0.56790527
C        4.90745000       6.36220000       0.72256400      -3.17429939       0.67736227       0.47579190
C        2.08311000       3.78868000      10.08800000      -1.06384536      -0.82258846       1.08931470
C        1.76464000       4.01586000       4.36829000      -3.10032361       1.41752631      -1.61475563
C        4.41474000       6.42154000       6.36624000      -0.22552020      -0.31552218      -0.24577381
C        3.58267000       0.26884000       1.00260000       0.85006841       1.07233000       1.13462268
C        0.78214800       3.05454000       9.84052000      -0.85219214      -0.51578901      -1.36885532
H        2.49321000       4.01425000       5.14361000       0.99968091      -0.06782416       0.97019035
H        5.11509000       6.27310000       5.50486000      -0.31366379       0.03212876       0.39743033
H        2.75940000       0.18348300      11.13470000      -0.14436899      -0.01546020      -0.69643471
H       -0.08633850       3.03957000      -0.26452300       0.91892770       0.21618915      -0.31229596
H        1.53045000       5.09972000       4.02494000       0.41688689      -1.62309629       0.69397674
H        3.92657000       5.47962000       6.67602000       0.70826693       0.10011927      -0.04544569
H        3.76801000       1.35896000       1.22715000      -0.23160806      -0.89411655      -0.17274162
H        0.97203100       2.01267000       9.51388000       0.00903553       0.17676540       0.41723656
C        1.96765000       2.98271000       3.24032000       1.39815562      -1.52502927      -0.15492182
C        4.93479000       0.48184800       7.48938000      -0.68508072      -0.57300634       0.57298062
C        3.30699000       6.21548000       2.22865000       1.37387412       0.55537371      -0.34897686
C        0.55590600       3.96222000       8.55926000      -0.39642914       1.01635194       0.50928052
H        1.82408000       3.23357000       2.15924000      -0.16994889       0.23107841       0.83985085
H        5.08623000       6.97806000       8.52792000      -0.67796391       0.24951528      -0.52248416
H        3.44940000      -0.21758800       3.22127000       0.02865613      -0.08540536      -0.10287395
H        0.56372000       3.47770000       7.56661000      -0.04597194       0.11527130       0.40278645
H        2.97004000       2.42797000       3.22684000      -0.75806406       0.55294145       0.36023675
H        0.47664500       0.95647300       7.27440000       1.86563874       0.59051555      -0.76203898
H        2.41563000       5.64895000       2.20291000      -1.54087241      -0.52732297      -0.14511975
H        5.02047000       4.66272000       8.63766000       0.88746254      -0.79721682      -0.17075776
40
Lattice="5.3719 0.0 0.0 0.0 6.8819 0.0 0.0 0.0 10.8378" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7266.16723403151 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=NIKVUZ frame=70 pbc="T T T"
O        0.25723900       1.11977000       3.22804000       1.19862773       1.35560386       0.34866010
O        3.19525000       2.11522000       7.96753000       0.41160276      -0.84624261      -0.57079519
O        4.91025000       4.40268000       2.33458000      -0.12044847       0.83380876      -0.70065647
O        2.53981000       5.71275000       8.57209000      -1.13315715      -0.93018399       0.75416112
O        4.65872000       3.26402000       5.46361000       0.40069974      -0.36966344      -0.58115159
O        2.45240000       0.36590700       5.18063000      -0.28164327       0.42861267      -0.34037344
O        0.28318100       6.57074000      10.61070000       0.92793684      -0.48975401      -0.05221602
O        2.92719000       3.85075000       0.28596300      -0.16016430      -0.74223120      -0.21840082
C        0.82121800       2.13117000       3.69224000      -1.03111521      -2.04343566      -0.86687314
C        3.76402000       1.26358000       7.29235000       0.58975450       1.19409230       0.48306760
C        4.41357000       5.39704000       1.80591000      -0.09531028      -0.69101483       0.62870671
C        1.80681000       4.82923000       9.06876000       2.17525098       0.39830810      -0.74499771
C        0.24195900       3.18072000       4.68978000       0.71699325       0.62990485       0.38134705
C        3.40383000       0.44607200       5.92834000       1.00996018      -0.18751055       1.79766905
C        4.85788000       6.45378000       0.68012000      -1.38753182       0.53404898       0.16475578
C        2.09354000       3.79361000      10.22870000       0.31409419       1.11806992       0.34296665
C        1.52372000       4.00655000       4.45276000      -0.11873766       0.20887642       1.25150503
C        4.70860000       6.57403000       6.12777000       1.08061409      -0.57074376      -1.46884553
C        3.61425000       0.42035300       0.99623900      -0.62166189      -1.38289869       0.49198573
C        0.90069100       2.95596000       9.81367000      -0.93182949       0.07555187      -1.14874318
H        2.07384000       3.98841000       5.41236000       0.16212759       0.18568147       0.14608957
H        5.44387000       6.77011000       5.24887000      -0.90030263      -0.51592785       0.94390854
H        2.88884000       0.35265200      10.96180000       0.54296042       0.47230548       0.57751091
H        0.09271130       2.85409000      -0.27430800       0.00664774       0.41809377       0.20343597
H        1.38436000       5.04980000       4.16470000       0.12073283       0.01055752      -0.20326113
H        4.48944000       5.48416000       6.18434000       0.41298087       0.43751588       0.09005186
H        3.86497000       1.41672000       1.35902000      -0.28131057       0.27681217      -0.24416738
H        1.01108000       1.91800000       9.42217000       0.46558667       0.60542795       0.26964496
C        2.11944000       2.97517000       3.46670000      -1.60556137       0.49929641       0.55660784
C        5.18850000       0.47136100       7.38785000      -2.69183188      -0.98184259       0.39464274
C        3.16110000       6.26299000       2.13706000       2.53624415       0.90338795      -0.77837577
C        0.63990200       4.02923000       8.62971000      -2.12392662       0.38372738       1.03294070
H        2.14592000       3.45807000       2.51176000       0.09486188      -0.22612030      -1.15752607
H        5.29489000       6.77528000       8.34895000      -0.34645615       0.45728510      -0.82690277
H        3.31525000      -0.27334800       3.16150000      -0.22182090       0.26603307       0.12563798
H        0.72190600       3.58978000       7.67385000       0.48581251      -0.57210131      -1.42481796
H        3.09582000       2.58821000       3.74350000       0.14802818      -0.40471581       0.06281051
H        0.73036100       1.01630000       7.24355000       0.56035651       0.71435016      -0.24064960
H        2.20355000       5.82935000       2.01340000      -1.20063319      -0.64454985      -0.22297635
H        5.01972000       4.61795000       8.52329000       0.89158144      -0.80842168       0.74363503
40
Lattice="5.3719 0.0 0.0 0.0 6.8819 0.0 0.0 0.0 10.8378" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7266.0648920163985 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=NIKVUZ frame=80 pbc="T T T"
O        0.47722400       1.06500000       3.12016000       0.00827623       0.61817548       0.13000732
O        2.97096000       2.01792000       7.84454000      -0.71614993       1.49984275       0.72950424
O        5.09937000       4.57137000       2.23170000      -1.62484978       1.59643395      -0.18916943
O        2.70068000       5.59338000       8.60794000      -0.77162405      -0.77961504      -0.00100576
O        4.69017000       3.25738000       5.30681000      -1.24954585       0.01871290       1.18654868
O        2.42811000       0.27863500       5.24022000       1.07135812      -0.09741344       0.97191299
O        0.34062300       6.43637000      10.68510000      -0.91185202       0.66803431       0.32069267
O        3.04827000       3.69188000       0.19081700      -0.52820743       0.14563808       0.51829326
C        0.87630900       2.13157000       3.57207000       0.31887798      -0.24818293       0.41622098
C        3.68754000       1.26344000       7.24200000      -0.12056725      -0.91728219       0.56370923
C        4.42311000       5.55959000       1.85014000       2.35989218      -1.57444073      -0.43417242
C        1.94077000       4.72703000       9.06074000       0.10566463       1.77925995      -0.30479657
C        0.31208100       3.21399000       4.63194000       0.80152598      -0.65440746      -1.35684827
C        3.35972000       0.31440300       6.06247000       0.29011505       0.14811971      -1.34050634
C        4.75906000       6.50118000       0.63212200       0.41224760      -1.02409096       0.29984771
C        2.06176000       3.86416000      10.31800000       0.27482316      -0.06063793      -0.16002855
C        1.51476000       4.08776000       4.39449000       0.90440096      -0.37976891       0.23764501
C        4.74819000       6.53713000       6.35261000       0.07062975      -1.01107603      -1.94920473
C        3.44823000       0.37924700       0.92581400      -0.19768647      -0.06032374      -1.70221428
C        0.69468800       3.25971000      10.04240000       1.35116099      -3.02601359       0.45730155
H        2.18683000       4.08219000       5.29369000      -0.20502902      -0.01970493      -0.25811613
H        5.54319000       6.79512000       5.59325000      -0.62165675      -0.27124264      -0.15459889
H        2.72803000       0.31878500      10.85080000       0.62681438      -0.03112619       1.24874881
H       -0.10531500       3.44411000      -0.08101020      -0.31801512       0.34850275       0.29273398
H        1.31605000       5.14146000       4.17779000       0.02927468      -0.09738876      -0.33990601
H        4.80130000       5.47222000       6.53059000      -0.22552020      -0.49793372      -0.25455567
H        3.63766000       1.42844000       1.11154000      -0.16343217       0.49127816       0.26156347
H        0.82225700       2.09897000      10.10480000      -0.31986837       1.65482370      -0.70848290
C        2.10711000       3.04262000       3.33330000      -1.26056560       1.31652823      -0.78900471
C        4.97038000       0.48781900       7.55395000       0.81266915       1.46131734       0.80242073
C        3.15280000       6.33108000       2.13257000       0.00400251      -0.86524821      -0.13438025
C        0.58712500       4.06908000       8.72593000       0.80362400      -1.26845375      -0.74401555
H        2.08291000       3.37506000       2.23055000       0.44502556      -0.38997413       1.49146609
H        4.87327000       6.74506000       8.44626000       0.11405568       0.62360050       0.43621799
H        3.16173000      -0.12409700       3.13537000      -0.31749730       0.19164334       0.10891707
H        0.67709300       3.53545000       7.74496000      -0.15515991       0.07699117       0.68992468
H        3.07176000       2.71257000       3.73069000       0.21144701      -0.40274428      -0.49617097
H        0.55243700       1.10495000       7.52423000      -0.69544227      -0.60951086       0.33421359
H        2.31535000       5.60637000       1.99073000      -0.12094726       0.63766444       0.17980753
H        5.01031000       4.57647000       8.76191000      -0.49227318       1.01000646      -0.36051751
40
Lattice="5.3719 0.0 0.0 0.0 6.8819 0.0 0.0 0.0 10.8378" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7266.022986485084 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=NIKVUZ frame=99 pbc="T T T"
O        0.60788800       1.22760000       2.74854000      -0.02092775      -0.02960893       0.28803503
O        3.05214000       2.20420000       7.67507000      -0.56682540       0.58971336       0.26839335
O        5.00377000       4.64272000       2.16615000       1.92644018      -3.16662722       1.63530389
O        2.60688000       5.50655000       8.43690000      -0.11007613      -0.81376958       0.72699999
O        4.60321000       2.98353000       5.32681000      -1.02290311      -0.28620903       0.44443935
O        2.66717000       0.04831410       5.24068000      -0.59433621      -0.29733163      -0.68030875
O        0.12611800       6.88108000      10.56750000       0.78535375      -0.00434837      -0.66113861
O        2.88100000       3.95220000       0.50655100      -0.37917858      -0.53046486      -0.51595870
C        0.95304600       2.14010000       3.48040000      -1.05129837       0.01284251      -0.37944392
C        3.67974000       1.26251000       7.25977000       1.17456734      -2.07309591      -0.15523087
C        4.42759000       5.59423000       1.81613000      -2.54453853       4.01537409      -2.28780359
C        2.03394000       4.57945000       9.01177000      -0.49366723       0.47042446      -0.73735639
C        0.24421600       2.99828000       4.67627000       1.87872565      -0.15042496      -0.37590865
C        3.53042000       0.15884900       6.08188000      -0.95124646       1.45523925      -0.02817353
C        4.67377000       6.73394000       0.59720900       0.65158439      -1.49330700       1.48611305
C        2.13996000       3.78604000      10.38260000       0.64162908       0.54892024      -0.06039573
C        1.45814000       3.95326000       4.63030000      -1.19123838       0.85214072      -0.48897394
C        4.81542000       6.39570000       6.43889000       0.37853323       1.07199575       0.19008731
C        3.45091000       0.54606700       1.01806000      -0.90629330       1.25671409      -0.15943976
C        0.82399600       3.07344000      10.08270000       0.44340988       0.42476218      -0.02424946
H        2.03368000       4.00093000       5.58228000      -0.05968867      -0.01811296      -0.45908795
H        5.57330000       6.58658000       5.65466000       0.25579443       0.47162825       0.00953591
H        2.77985000       0.60414600      10.97330000      -0.32196845       0.14955490       0.24844930
H        0.12720000       3.13688000       0.11107300      -0.13617385       0.02484570      -0.58541448
H        1.03190000       4.96795000       4.33676000       0.84463824      -0.83440011       0.44413647
H        4.84808000       5.34130000       6.50906000      -0.32908218      -1.35938338       0.50406169
H        3.71569000       1.59032000       1.33941000      -0.49581359      -0.69172445      -0.05399111
H        0.95401000       2.06892000       9.72206000       0.17647538      -0.96946016       0.64300719
C        2.05077000       3.15849000       3.41570000       0.65255113       1.06065205       1.12365436
C        4.90493000       0.42021100       7.70195000       1.92117971       0.54096011       0.76842560
C        3.05682000       6.40186000       2.09734000       1.01008873      -0.55531715       0.91247937
C        0.68441300       3.87441000       8.75736000      -0.02732826       1.15408079       0.55744088
H        2.03387000       3.79332000       2.51286000       0.16439274      -0.67805647       0.02523882
H        4.73824000       6.75595000       8.64794000      -0.34839065       0.21763154      -0.34403571
H        3.01663000      -0.13285200       3.15039000       0.04370130       0.04889971      -0.48456090
H        0.69723100       3.25848000       7.87019000      -0.16869368      -0.23816334      -0.41045554
H        3.06508000       2.78863000       3.66976000      -0.11615987      -0.07859862      -0.41672389
H        0.54780900       0.92805300       7.92329000      -1.15990177      -0.36525503      -0.64922412
H        2.15989000       5.77150000       1.93745000       0.18900282       0.41968528      -0.23844359
H        5.25229000       4.62983000       8.71810000      -0.14236250      -0.15240625      -0.07948000
40
Lattice="5.3719 0.0 0.0 0.0 6.8819 0.0 0.0 0.0 10.8378" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7266.054606113258 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 3 2" crystal=NIKVUZ frame=100 pbc="T T T"
O        0.61462600       1.21486000       2.72392000       0.24036215       1.09604585       1.41113969
O        3.04739000       2.22191000       7.66376000       0.30455745      -0.57831823      -0.18602548
O        4.98666000       4.66634000       2.17215000       0.99144309      -0.90336224       0.50542952
O        2.60388000       5.50305000       8.45883000      -0.49507774      -0.90706977       0.55483378
O        4.58456000       2.95362000       5.32999000       0.75083411       0.03130231      -0.43507385
O        2.66954000       0.04562640       5.23235000      -0.34724805       0.23098328       0.18881770
O        0.14843500       6.85676000      10.55350000      -1.06836536      -0.61760983       1.59837770
O        2.91282000       3.95159000       0.51991300      -0.13817006      -0.37500362      -0.92634790
C        0.94139600       2.13543000       3.49149000      -0.99005984      -0.63557670      -1.50924784
C        3.68313000       1.25080000       7.26949000       0.34604169      -0.89458449       0.79013086
C        4.41214000       5.63456000       1.75537000      -1.65204177       1.04421755      -0.13411851
C        1.99114000       4.58157000       9.00812000       0.71539403       0.90897239      -0.53968998
C        0.26123000       3.00852000       4.68617000      -0.78806883      -1.19354723       0.17333863
C        3.51189000       0.20032600       6.10786000      -0.34488881       0.27480773      -1.35689455
C        4.67081000       6.70705000       0.62428300       1.94899904       0.32120689      -1.05702679
C        2.19933000       3.79598000      10.37650000      -1.32236978      -0.35303972       0.05581042
C        1.43094000       3.94559000       4.62924000       0.21512523      -0.93982562       0.16136861
C        4.81743000       6.41821000       6.39004000       1.28985561      -0.67024546       1.83614818
C        3.45935000       0.59771000       1.01910000      -1.01838311       0.10921789      -0.06291901
C        0.82202400       3.06322000      10.09950000       0.77844776      -0.52225276      -1.37754051
H        2.00526000       3.86622000       5.56413000       0.26728366       0.10656194       0.04174366
H        5.69011000       6.57946000       5.71224000      -0.40703751       0.46240416      -0.22512014
H        2.81065000       0.65670000      10.93660000      -0.14513775      -0.03215653       0.61591290
H        0.04364080       3.10338000       0.03422180      -0.01980361       0.33589509       0.10987764
H        1.09029000       4.93529000       4.47693000      -0.01708591       1.35163922      -0.28708527
H        4.88750000       5.30510000       6.55308000      -0.67216864       0.84140894      -0.08666520
H        3.64742000       1.65092000       1.34901000      -0.14781735      -0.77302788      -0.00471712
H        0.83067100       2.03728000       9.68247000       0.58134699      -0.09940810       1.12909995
C        2.03718000       3.17121000       3.42517000      -0.10985450       0.39750746       0.94936956
C        4.95475000       0.41116500       7.72641000      -1.40377091       0.04049153      -0.99207558
C        3.04787000       6.37001000       2.10848000       1.29678730       0.58256570       0.05577186
C        0.67863300       3.85873000       8.76070000      -0.83270318       1.02953656      -0.16085438
H        2.14001000       3.74373000       2.51948000      -0.28773575       0.02111508      -0.62910781
H        4.73516000       6.69551000       8.62370000       0.07562231       0.41096204      -0.14187861
H        2.97182000      -0.17190200       3.17988000       0.10756364      -0.24618004      -0.96292956
H        0.68392900       3.24076000       7.82809000      -0.02111647       0.35920471       0.62146135
H        3.01046000       2.76166000       3.63878000       0.82536525      -0.39122009       0.27850755
H        0.45288100       1.03324000       7.85120000       0.86370554       0.11131334       0.04821857
H        2.18848000       5.71447000       1.86227000       0.07876986       0.54419455      -0.02961340
H        5.17853000       4.58032000       8.71401000       0.55138850      -0.47911736      -0.02042865
34
Lattice="5.3875 0.0 0.0 -1.9748077529732335 5.548968944659611 0.0 -0.9950502671437214 -2.62412198615541 9.385386234334366" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3041.9416748830567 energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 4 3" name crystal=KIKYIM frame=0 pbc="T T T"
C       -0.15926200      -1.07218000       8.45139000       0.00187018       0.00222766      -0.00064316
C        2.57690000       3.99703000       0.93400300      -0.00187997      -0.00235371       0.00062395
C       -0.39542200      -0.78463800       6.91682000      -0.00211550      -0.00099016       0.00085730
C        2.81307000       3.70949000       2.46856000       0.00210570       0.00095465      -0.00085518
C        2.86758000       3.32356000       6.29956000      -0.00027596      -0.00264524      -0.00032559
C       -0.44993900      -0.39872100       3.08582000       0.00027973       0.00267746       0.00035907
C       -0.95162400       3.28853000       5.99477000       0.00140726      -0.00118243       0.00005098
C        3.36927000      -0.36368800       3.39061000      -0.00143275       0.00120128      -0.00001605
C        1.16808000      -0.82810200       6.61873000       0.00045791       0.00202148      -0.00043285
C        1.24957000       3.75295000       2.76666000      -0.00049502      -0.00202118       0.00043587
C        1.32337000      -1.46144000       8.04303000       0.00287642       0.00303433       0.00153091
C        1.09427000       4.38629000       1.34236000      -0.00288713      -0.00305356      -0.00156324
C       -0.79822700       2.64585000       7.42052000       0.00157422      -0.00232527       0.00134029
C        3.21587000       0.27899200       1.96486000      -0.00158246       0.00236467      -0.00133436
C       -2.36753000       2.36564000       7.54617000       0.00046489      -0.00383037      -0.00284336
C        4.78517000       0.55920000       1.83921000      -0.00045925       0.00390166       0.00290657
C       -2.74670000       3.14257000       8.79562000      -0.00055919       0.00020391      -0.00022644
C        5.16434000      -0.21771600       0.58976300       0.00056082      -0.00022968       0.00025888
H       -0.28785300      -0.25689500       9.16181000      -0.00100910       0.00118130      -0.00097569
H        2.70549000       3.18175000       0.22358500       0.00103525      -0.00132652       0.00084052
H        4.34875000       0.02258880       6.56860000       0.00052965      -0.00212969       0.00192411
H       -1.93111000       2.90226000       2.81679000      -0.00048440       0.00212171      -0.00194707
H        2.10943000       3.15299000       5.52804000       0.00445114       0.00276623       0.00161850
H        0.30821400      -0.22814900       3.85735000      -0.00440929      -0.00274195      -0.00161592
H       -0.52963100       2.91628000       5.05883000      -0.00133669       0.00065601      -0.00028461
H        2.94728000       0.00857171       4.32655000       0.00132211      -0.00063698       0.00034787
H        1.74342000       0.02208240       6.24193000      -0.00341169       0.00048563      -0.00145272
H        0.67422100       2.90277000       3.14346000       0.00340296      -0.00052738       0.00145234
H        2.16496000      -1.28286000       8.72285000       0.00082354      -0.00017913      -0.00117425
H        0.25268600       4.20771000       0.66254500      -0.00084290       0.00018265       0.00113887
H       -0.08172950       1.87031000       7.70139000      -0.00108365      -0.00114814       0.00096313
H        2.49938000       1.05454000       1.68400000       0.00105961       0.00118655      -0.00096807
H        2.68596000       1.33329000       7.43679000      -0.00440060       0.00124890      -0.00253350
H       -0.26831600       1.59154000       1.94859000       0.00444415      -0.00109469       0.00254293
34
Lattice="5.3875 0.0 0.0 -1.9748077529732335 5.548968944659611 0.0 -0.9950502671437214 -2.62412198615541 9.385386234334366" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3040.9201595288228 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 4 3" crystal=KIKYIM frame=10 pbc="T T T"
C       -0.22726400      -1.13054000       8.39429000       0.30868767       2.58144928       0.94926157
C        2.55256000       3.96083000       0.96583800      -0.11830160       1.10879338       0.29062105
C       -0.53331200      -0.80080300       6.87072000       2.07188235      -1.58944055       0.14904068
C        2.74723000       3.71869000       2.49827000       2.20426845      -0.53144702       0.57851878
C        2.89332000       3.29491000       6.27087000      -0.30873190      -1.10569777       0.05735206
C       -0.44458800      -0.36859000       3.13182000       0.40281216      -1.00152696      -0.95923745
C       -0.93772600       3.34735000       5.95200000      -0.50079228      -0.98230025      -0.28028521
C        3.38543000      -0.33245300       3.46886000       0.47139120      -0.52355374      -0.26835324
C        1.11096000      -0.83534200       6.56271000      -0.12629002       2.68144463       0.68208796
C        1.24219000       3.79516000       2.79409000      -0.20323645       0.98129752       0.89700133
C        1.27958000      -1.43193000       8.01098000      -0.15458861       0.03669777      -1.36110602
C        1.06487000       4.41607000       1.40620000       1.98982302       1.15926414       0.93682258
C       -0.70340700       2.67624000       7.35484000      -0.13911828      -1.14923169       0.41832208
C        3.27014000       0.36326000       2.07983000      -1.08478956      -0.57235328      -2.06107857
C       -2.26657000       2.27026000       7.50985000       0.04268088       1.10300326       0.54116065
C        4.80506000       0.53842900       1.85082000       0.61327495       1.07547188       0.25627008
C       -2.66321000       3.07892000       8.76736000      -1.62712778      -1.23598585       0.93230772
C        5.16927000      -0.24557100       0.56797600       0.01433117      -0.41496731       0.07408839
H       -0.44719900      -0.22657400       9.07250000       0.53145731      -1.49565185      -0.58884433
H        2.68685000       3.08338000       0.34270800      -0.17703896       0.04626803      -0.34303144
H        4.15996000      -0.04937300       6.53337000      -0.11638716       0.23038216      -0.13232697
H       -1.96288000       2.90232000       2.83019000      -0.55023150       0.39571232      -0.05386255
H        2.15173000       3.00891000       5.53121000      -0.09173130       0.07697523      -0.38548036
H        0.35823000      -0.15303500       3.84233000      -0.00061444      -0.24882828       0.19411675
H       -0.58441700       3.06217000       4.96655000       0.24389896      -0.18916223      -0.09896073
H        3.06442000      -0.09679710       4.47293000      -0.39344100       0.49863306       0.17723797
H        1.70301000       0.04654000       6.21831000      -0.42443925      -0.49211274       0.09889645
H        0.63361400       3.01278000       3.19074000      -0.39632938      -0.83268261       0.20991977
H        2.14363000      -1.22352000       8.61479000       0.33595577       0.25085996       0.66948441
H        0.23365700       4.23804000       0.81323000      -1.76623474      -0.18819807      -1.39974970
H        0.10379300       1.93018000       7.63087000      -0.74404640       0.77186060      -0.20580447
H        2.63332000       1.18299000       1.70623000      -0.09065144      -0.32059651       0.48235129
H        2.81761000       1.21501000       7.47259000       0.01834580       0.40753271      -0.27450691
H       -0.18416800       1.56953000       1.97754000      -0.23468464      -0.53190468      -0.18223054
34
Lattice="5.3875 0.0 0.0 -1.9748077529732335 5.548968944659611 0.0 -0.9950502671437214 -2.62412198615541 9.385386234334366" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3040.775258909183 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 4 3" crystal=KIKYIM frame=20 pbc="T T T"
C       -0.18285900      -1.04999000       8.44511000       1.03248304      -1.18347879      -0.05511211
C        2.54766000       3.96157000       0.94639200      -0.47098445       0.70708422      -0.08370175
C       -0.47412900      -0.82238400       6.86989000       1.33863972      -0.42511648      -0.05475678
C        2.80197000       3.78144000       2.50631000      -0.52873708      -0.52934386       0.01066077
C        2.84963000       3.22269000       6.24290000       0.58402094       0.54533098       1.39642783
C       -0.42922200      -0.35738800       3.12953000      -0.12388758       0.15756543      -1.53082968
C       -0.96648000       3.20669000       5.97956000      -0.30431217       1.38561892       1.90859673
C        3.42423000      -0.28942500       3.42383000      -0.71220072       1.42244226      -0.32942619
C        1.12439000      -0.81649700       6.54320000       0.07378860      -1.86806586       0.45983512
C        1.26397000       3.86474000       2.84582000       0.33849653      -0.11754004      -0.93419491
C        1.38514000      -1.44334000       7.99872000      -1.97038034      -0.32747935      -0.69377105
C        1.04094000       4.40011000       1.40722000      -0.39415731       0.13161169      -0.95776678
C       -0.73618900       2.58247000       7.44391000      -0.55917894       1.80576803      -0.57385480
C        3.24426000       0.36479800       1.96006000       0.42783105      -1.37736568       0.39623322
C       -2.39473000       2.30650000       7.56511000       1.77196316       2.30900491      -0.11406596
C        4.83437000       0.52975000       1.81116000       0.02346733       0.90287373      -0.03918968
C       -2.70400000       3.12737000       8.80259000      -0.74253974      -0.04385490      -0.79474856
C        5.09760000      -0.24106800       0.54008300       0.83612275      -0.68523499       1.22376283
H       -0.23975200      -0.30377300       9.26171000      -0.32440740      -0.00517836      -0.83160789
H        2.67341000       3.13489000       0.23841600      -0.04851013       0.08009861       0.31305186
H        4.28947000      -0.01750780       6.48111000      -0.15351954      -0.10851444       0.10368642
H       -2.09891000       2.94109000       2.94340000       0.89040388      -0.61476619       0.03208773
H        2.14741000       3.01000000       5.42659000      -0.09315930       0.06577962       0.27821187
H        0.26038700      -0.22105900       3.93646000       0.86009057       0.25454795       0.32110970
H       -0.51801800       2.84207000       5.10516000       0.54693021      -0.57583969      -1.46208352
H        3.00451000       0.14241600       4.32533000      -0.08824746      -0.01384354       0.31544350
H        1.71305000       0.00677065       6.11331000      -0.27264646      -0.12757814       0.06646713
H        0.82758800       2.99484000       3.25373000      -0.97370248      -0.90432383       0.57904843
H        2.23305000      -1.24707000       8.65733000       0.07117996       0.20193033       0.06499080
H        0.11739800       4.16878000       0.76342200       1.12399889       0.36833110       0.71567171
H        0.08896340       1.90208000       7.75402000      -0.72500481       0.00888476      -0.23810164
H        2.60952000       1.16666000       1.60738000      -0.34389688       0.20337323       0.16424516
H        2.69995000       1.31388000       7.51695000      -0.67530025      -1.92348856      -0.09023595
H       -0.08265340       1.51219000       1.78317000      -0.41465158       0.28076961       0.43391994
34
Lattice="5.3875 0.0 0.0 -1.9748077529732335 5.548968944659611 0.0 -0.9950502671437214 -2.62412198615541 9.385386234334366" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3040.675229861709 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 4 3" crystal=KIKYIM frame=30 pbc="T T T"
C       -0.13019800      -1.10185000       8.41699000      -0.28744316       1.88160529      -0.39126328
C        2.61712000       4.07537000       0.93859800      -0.89185398       0.13917073       0.24307004
C       -0.41303400      -0.85687100       6.80570000      -0.82720102      -0.05819743       0.76610133
C        2.88294000       3.75522000       2.44656000      -0.91696337       0.87248843      -0.05579551
C        2.82109000       3.20863000       6.26114000      -0.04553552       0.45739822      -1.93161324
C       -0.41237200      -0.31894100       3.11043000      -0.32274698      -1.25042517      -0.17284755
C       -0.95001900       3.12756000       6.05525000      -0.54173658      -0.06000029      -3.36224703
C        3.40956000      -0.29486000       3.43403000      -0.47315806      -1.24311809      -0.11240760
C        1.14866000      -0.97877900       6.58483000       1.08853309       1.47040361      -1.62638216
C        1.31797000       3.79780000       2.77504000      -0.09971921       0.27689033       0.33760641
C        1.28357000      -1.55005000       7.97368000       1.17633626       0.74838128       1.65557446
C        1.15318000       4.46296000       1.39940000      -1.19286331      -0.17741846      -0.93639063
C       -0.86491100       2.59410000       7.43143000      -0.13230280      -2.09892007       1.33426884
C        3.21091000       0.37156000       2.02941000       0.13072723      -0.14854189      -0.56349840
C       -2.49344000       2.36116000       7.50615000       0.72117901      -2.05090214       3.27631048
C        4.79516000       0.65671200       1.88287000       0.27186485       0.49412643       0.09733631
C       -2.75511000       3.18889000       8.82924000      -0.31829692       0.31246051      -1.88581675
C        5.13636000      -0.11098300       0.61250100       0.39700147      -0.95811645       0.45838244
H       -0.12392000      -0.16360300       9.04075000      -0.42658201      -1.02797847      -0.43818797
H        2.64893000       3.19690000       0.26680200       0.33096423       0.68943103      -0.02386616
H        4.21319000      -0.11855100       6.47995000       0.89694991      -0.03957787       0.01830872
H       -1.87868000       2.89970000       2.60815000       0.42167686      -0.14069694       0.81515283
H        2.16038000       2.96847000       5.35911000       0.50390948       0.50004923       1.29176851
H        0.32343800      -0.30184300       3.90066000       0.40755739       0.61293557       0.27654426
H       -0.51333100       2.65941000       5.12953000      -0.32432718       0.50169576       0.73816886
H        2.87497000      -0.03807320       4.35776000       0.54906422       0.27763800       0.00149289
H        1.87764000      -0.22389900       6.21849000      -0.68968814      -0.01040052       0.06021061
H        0.65382600       2.95200000       3.03199000       0.38172037       0.18288000       0.29413832
H        2.19975000      -1.32722000       8.57684000      -0.62688637      -0.20010742      -0.05807968
H        0.29307600       4.16156000       0.74764300       0.44386342       0.57966549       0.24619907
H       -0.14780900       1.82907000       7.71950000      -0.13619956      -0.28261977       0.22743104
H        2.45888000       1.14091000       1.74303000       0.49747812      -0.43575159       0.18826851
H        2.54518000       1.29476000       7.59950000       0.28485149       0.93181921      -0.61271959
H       -0.22800300       1.70658000       2.00811000      -0.25017142      -0.74627298      -0.15522161
34
Lattice="5.3875 0.0 0.0 -1.9748077529732335 5.548968944659611 0.0 -0.9950502671437214 -2.62412198615541 9.385386234334366" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3040.587473148406 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 4 3" crystal=KIKYIM frame=49 pbc="T T T"
C       -0.12912200      -1.13583000       8.37409000       0.32524712       1.32155217       0.91138922
C        2.56083000       4.00706000       0.98104800       0.33779205       0.06796300       1.77595351
C       -0.36432000      -0.75606200       6.90598000      -0.34523128      -2.06820053      -0.19940499
C        2.79286000       3.74455000       2.60356000       0.96973270      -0.34561540      -0.66623454
C        2.82481000       3.32886000       6.28368000      -0.98194544       0.47258522      -0.71229842
C       -0.43999000      -0.37291000       3.10413000      -0.48905005       0.52283383       1.59308637
C       -1.07083000       3.22526000       5.82138000       0.54363920       0.32291307       2.79825499
C        3.38654000      -0.28113200       3.48069000      -0.90914722      -0.16057002      -0.54793808
C        1.14350000      -0.88803300       6.53545000      -0.30146339      -0.18125763      -0.80813372
C        1.25415000       3.79445000       2.86533000      -0.60294940      -0.38431719       0.09089158
C        1.34833000      -1.53055000       7.92973000      -1.00520363       0.53737599      -0.49512608
C        1.08562000       4.42460000       1.45692000       0.57220929      -0.13496852      -0.79563816
C       -0.79645500       2.63173000       7.31869000      -1.62392418      -0.28786482      -0.64414362
C        3.25919000       0.31730000       1.97267000      -0.85679956       0.94448446       1.23318849
C       -2.39161000       2.35448000       7.48552000      -0.57043523      -0.38229682       0.61644769
C        4.86582000       0.54473600       1.88521000      -1.13454041       0.00978978      -0.29539507
C       -2.74756000       3.13771000       8.78173000      -0.05160924      -1.24178626       0.79744821
C        5.23411000      -0.23703100       0.64245500      -0.22194842       0.41304258      -1.89924820
H       -0.32367600      -0.24353500       8.95946000       0.48308817      -0.02958034       0.83693008
H        2.66789000       3.13749000       0.37745300       0.09042158      -0.56564270      -0.78795056
H        4.41574000       0.11601000       6.79997000      -0.41997993       0.33011576      -0.85449071
H       -1.90220000       3.04002000       3.12217000      -0.56279906       0.01036710      -0.85374509
H        2.01406000       3.20814000       5.55388000      -0.07393361      -0.09659172       0.00649877
H        0.22518600      -0.17288400       3.92807000       0.78712781      -0.02732599       0.17931593
H       -0.79009100       2.66761000       4.94281000       0.42271559       0.34235627      -0.60057885
H        2.86600000       0.08497650       4.40955000       0.84980102      -0.09646316      -0.78264895
H        1.65444000      -0.05536350       6.12641000       0.90354736       0.94796574      -0.35017757
H        0.71038100       2.85649000       3.16240000       0.22199625       0.96458535       0.06808178
H        2.16816000      -1.35322000       8.58018000       1.00827353       0.14899337       0.68628914
H        0.22073000       4.29235000       0.80723600      -0.16317403      -0.33416371      -0.22156276
H       -0.09602480       1.92959000       7.68311000       0.83569595      -1.24659423      -0.04596428
H        2.53837000       1.15799000       1.71099000       0.87298723      -1.04060258       0.05546281
H        2.57430000       1.33472000       7.34118000       0.50169268       0.48995045       0.09340766
H       -0.28201600       1.57033000       2.05753000       0.58816556       0.77697195      -0.18196931
34
Lattice="5.3875 0.0 0.0 -1.9748077529732335 5.548968944659611 0.0 -0.9950502671437214 -2.62412198615541 9.385386234334366" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3040.4179734376567 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 4 3" crystal=KIKYIM frame=50 pbc="T T T"
C       -0.15698300      -1.14746000       8.36951000       1.16723456       2.79737567       1.75062815
C        2.55147000       4.02948000       1.01096000       1.17731328      -2.64149483       0.11509698
C       -0.38303500      -0.73672800       6.90817000      -0.70958334      -1.00156810      -0.68980641
C        2.76591000       3.71969000       2.63382000       0.88029430       1.16008689      -2.35667316
C        2.83235000       3.35870000       6.27257000      -1.36022670       0.13375239       0.04371996
C       -0.45973100      -0.37929200       3.12382000       1.61319754       0.44523022       1.93564473
C       -1.08584000       3.24024000       5.80242000       1.28508364       0.44186002       2.15868279
C        3.42934000      -0.28049700       3.49693000      -1.62994057      -1.16382013      -3.30380586
C        1.14992000      -0.84168500       6.57770000       0.63330385       0.31115593      -2.62055576
C        1.25480000       3.77753000       2.88241000      -0.43821162       1.10657709      -0.88490172
C        1.36741000      -1.50703000       7.93003000      -0.32721402      -0.80545977       0.44363100
C        1.11826000       4.39455000       1.40811000      -1.48242609       0.25900830       0.10869853
C       -0.82822700       2.61795000       7.32012000       1.20378022      -1.73161227      -0.49338493
C        3.25166000       0.29632700       1.95115000       1.29014357      -1.21177121       2.02454834
C       -2.37759000       2.36454000       7.51637000      -0.76477978      -0.50737070      -0.68257133
C        4.86373000       0.52721600       1.86415000      -0.40024671       1.73673905       0.66227504
C       -2.74697000       3.12410000       8.77627000       0.01998596      -0.67272400       0.80076494
C        5.23809000      -0.22411400       0.62937000      -0.47520311      -0.56003769      -1.13693153
H       -0.24771900      -0.24824900       9.01444000       0.12807796      -0.68415513       0.22768198
H        2.62862000       3.07106000       0.42289200       0.16965836       1.15303178       0.09893451
H        4.34001000       0.12764000       6.68441000       0.55705521      -0.75543125      -0.12653221
H       -1.99606000       2.90973000       2.92040000       0.59885621      -0.58022085       0.40537709
H        1.98700000       3.25352000       5.58632000      -0.10587649      -0.19288416      -0.16785756
H        0.25480700      -0.14610300       3.94360000       0.07213384      -0.26701575      -0.54731073
H       -0.77271900       2.76291000       4.83859000      -0.07905577       0.68967785       0.72928313
H        2.83842000       0.07846910       4.29199000      -0.04652848       0.72143098       1.35113014
H        1.77916000      -0.02735510       6.12454000      -0.51717226      -0.44576038       0.59675819
H        0.75513200       2.88076000       3.21841000      -0.54741357      -0.09731163       0.35522104
H        2.25647000      -1.35585000       8.57953000      -0.49302806       0.02959890      -0.13560872
H        0.26057100       4.22727000       0.69159200       0.63983445      -0.02353742       0.60510913
H       -0.12164400       1.73437000       7.58864000      -0.95631154       1.58844810      -0.43369420
H        2.62872000       1.09786000       1.69616000      -1.09485286       1.08659448      -0.51189893
H        2.65375000       1.32490000       7.37750000       0.13942990       0.50459494       0.00609357
H       -0.21047100       1.59001000       2.03969000      -0.14730827      -0.82300498      -0.32774469
34
Lattice="5.3875 0.0 0.0 -1.9748077529732335 5.548968944659611 0.0 -0.9950502671437214 -2.62412198615541 9.385386234334366" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3040.4344635363423 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 4 3" crystal=KIKYIM frame=70 pbc="T T T"
C       -0.05470280      -1.01795000       8.62276000      -0.43824711       0.33221584      -1.55465867
C        2.57429000       3.94391000       0.85250400       0.44866059       3.02368931       0.78476753
C       -0.42829900      -0.69388700       7.07021000       1.59332291      -1.05008481       0.06357207
C        2.83277000       3.54310000       2.32715000      -1.59611513       1.01389911      -0.18881050
C        2.80288000       3.44183000       6.31752000      -0.07963118       0.88967369       1.49943137
C       -0.44912300      -0.59417800       3.05491000      -1.33226853      -0.32363864       0.41721548
C       -1.03806000       3.48019000       5.98529000       0.06155632      -1.31833829      -1.65919972
C        3.30141000      -0.57984400       3.33263000       0.27906754      -1.02508340       0.97667982
C        1.14134000      -0.65959900       6.65506000      -0.49437429      -0.20738107       0.05994373
C        1.23623000       3.56765000       2.60113000       0.03587758       0.66985465      -0.38866184
C        1.40338000      -1.38321000       8.07543000      -0.83282659      -0.05001428      -1.20190331
C        1.15124000       4.39591000       1.24246000      -0.37329333      -0.83752657       1.45465818
C       -0.78987600       2.75786000       7.31934000      -0.25809968       0.72554989       1.10768781
C        3.23509000       0.20397700       2.04338000      -1.53583305       1.32773310      -2.56818239
C       -2.35231000       2.46890000       7.63390000       0.22791647      -0.23689270      -2.33348695
C        4.75842000       0.49637600       1.89252000       0.38741434      -0.78321973       0.63049620
C       -2.68487000       3.16604000       8.85754000       0.11059189       1.80464188       2.59416082
C        5.18026000      -0.21604000       0.64485200       0.20840591      -0.59185766      -1.79394609
H       -0.16745700      -0.08645440       9.24717000      -0.05251530      -1.46913863      -0.20986475
H        2.66950000       3.29215000       0.05116310       0.40546863      -1.36308063      -1.26190257
H        4.33416000       0.11445100       6.85890000      -1.04472663       1.27068546      -0.44676671
H       -1.94035000       2.70819000       2.52233000       0.69420814      -0.73703243       0.63013111
H        2.01244000       3.30224000       5.53451000       0.46737925       0.08245168       0.72358556
H        0.17875000      -0.54462200       3.92444000       0.66956154       0.30786338       0.28427916
H       -0.71311200       2.98500000       4.99874000      -0.07558015       1.13245781       1.17138432
H        2.73261000      -0.37942200       4.25569000       0.68324495       0.25284280       0.01605083
H        1.61566000       0.24055200       6.19760000      -0.10283693      -0.60164328       0.50949752
H        0.59063000       2.67938000       2.78676000       0.41752864       0.47471100       0.12397037
H        2.30246000      -1.29008000       8.66967000       0.35558871       0.15960431       0.38043225
H        0.27077200       4.32572000       0.65369300      -0.73939785      -0.15633490      -1.09035343
H       -0.00712238       2.01894000       7.40453000       0.07439641      -0.43369574       0.40658088
H        2.47632000       1.03080000       1.70006000       1.24196110      -1.46095738       0.81338391
H        2.59525000       1.50113000       7.57405000       0.10876898      -1.11974628      -0.33220247
H       -0.33954400       1.53159000       1.98750000       0.48482264       0.29778054       0.38202993
34
Lattice="5.3875 0.0 0.0 -1.9748077529732335 5.548968944659611 0.0 -0.9950502671437214 -2.62412198615541 9.385386234334366" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3040.8326749293597 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 4 3" crystal=KIKYIM frame=80 pbc="T T T"
C       -0.12759900      -0.95974900       8.43775000       0.05806991       0.57371082       1.77730591
C        2.71061000       4.01467000       0.89251100      -0.22586216      -1.21149867      -1.35700254
C       -0.34692300      -0.62088000       6.94480000      -0.28568916       0.15680233      -0.32732046
C        2.83251000       3.61528000       2.40555000       0.73300094      -0.44096270      -0.12558656
C        2.87476000       3.49462000       6.28087000      -0.32428244      -0.16569629       0.64991317
C       -0.55390100      -0.55209700       3.17401000       0.10755644       0.18425194      -0.59315350
C       -0.91223700       3.42272000       5.98787000      -0.50106224       0.55932292      -1.04503517
C        3.19547000      -0.72258000       3.36729000       1.88633097       0.70742361      -1.35363439
C        1.22803000      -0.66971000       6.68869000       0.80208134      -0.30231545      -0.85852220
C        1.27766000       3.46961000       2.58397000      -0.27326353       1.01632108      -0.42150254
C        1.35396000      -1.41645000       8.09792000      -1.07400121      -0.13109746      -1.11015092
C        1.17384000       4.25380000       1.19450000      -0.30773482      -0.02369847      -0.09013876
C       -0.82150300       2.75371000       7.36842000      -0.18898071      -0.31107931       0.89447136
C        3.20908000       0.07299890       1.97254000      -2.17074641      -0.58735823       0.73332490
C       -2.39932000       2.51329000       7.59238000      -0.08972944      -0.24137722      -0.41500228
C        4.66511000       0.49922900       1.95266000       0.74795448       0.44825127       0.74888522
C       -2.75889000       3.31110000       8.89198000       0.46983671      -0.52118318      -1.50098432
C        5.16404000      -0.11992900       0.67159900       0.66761265      -0.34116431      -0.63401347
H       -0.20078000      -0.13093100       9.14829000       0.11715951      -0.09230003      -0.21799921
H        2.95370000       3.20572000       0.11286900      -0.27400041       1.21904228       1.07128613
H        4.42616000       0.25815200       6.65833000       0.30004774      -0.64600510       0.05187098
H       -1.89821000       2.76325000       2.62980000      -0.18128951       0.53755596       0.38085186
H        2.07909000       3.27564000       5.53281000       0.48459330       0.35312456       0.26687999
H        0.19610100      -0.29471400       3.93665000      -0.26088881      -0.42119555       0.15903507
H       -0.50688900       3.08166000       4.97005000      -0.44386394       0.37483033       1.44991192
H        2.70329000      -0.45718500       4.28014000      -0.41944977       0.12642526       0.52404739
H        1.84556000       0.19927900       6.28527000      -0.68790379      -0.93637006       0.63663085
H        0.80639300       2.53394000       2.85386000      -0.24957030      -0.31101504      -0.01472944
H        2.12755000      -1.50243000       8.84376000       0.53636297       0.74186096       0.33252797
H        0.39692500       4.22878000       0.38058500       0.50810912      -0.23902518       0.76264576
H       -0.11301000       1.97206000       7.61161000       0.17781287      -0.27900326       0.12230275
H        2.40367000       0.76672200       1.76834000      -0.18961166       0.40031511      -0.37148378
H        2.55523000       1.49357000       7.55008000       0.43347205       0.40791066      -0.35031692
H       -0.50382400       1.57597000       2.08187000       0.11793342      -0.60480060       0.22468151
34
Lattice="5.3875 0.0 0.0 -1.9748077529732335 5.548968944659611 0.0 -0.9950502671437214 -2.62412198615541 9.385386234334366" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3040.7046453677804 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 4 3" crystal=KIKYIM frame=99 pbc="T T T"
C       -0.12115700      -1.15130000       8.55793000       0.17028416       0.53235205      -0.02797982
C        2.50014000       3.96166000       0.88406700       0.17166690      -0.13384649      -0.04595430
C       -0.37995500      -0.74279100       7.08698000       0.55059146      -1.22204533      -1.46609445
C        2.68918000       3.69907000       2.41133000       1.58166039      -2.13741977       0.75109122
C        2.99529000       3.38650000       6.33372000       0.10701394      -0.50324408      -0.31993882
C       -0.50181000      -0.47424700       3.04516000      -1.35461655       1.31773665       0.04255171
C       -0.81901400       3.39369000       6.05441000       0.15595540       1.61156232      -0.40395630
C        3.20931000      -0.35732000       3.30236000       1.14633663      -0.65596041       1.83787082
C        1.16464000      -0.65807800       6.75382000       1.04584763      -0.05400139      -1.58967195
C        1.12638000       3.72285000       2.71360000      -0.58184065      -0.52715842       0.22519264
C        1.39696000      -1.39534000       8.07537000       0.01162591      -0.42367564       2.70189004
C        1.02621000       4.31398000       1.26149000       0.75827489       1.44484685       0.79579242
C       -0.64958900       2.75115000       7.45354000      -0.25317036      -0.43728397      -0.52927187
C        3.14531000       0.21621400       1.87695000      -0.17878423       2.42602610      -0.03851770
C       -2.21668000       2.36627000       7.49539000      -0.41400880      -0.57125284       1.46104994
C        4.71571000       0.48647400       1.80558000       0.67969169       0.26040904      -0.41774976
C       -2.70291000       3.05063000       8.75980000       0.22413952       0.53929403       1.84444256
C        5.15296000      -0.26396600       0.57558000      -0.28946508      -1.08600827      -1.62530230
H       -0.29934400      -0.44881700       9.36289000       0.00916922       0.31799044       0.01083561
H        2.62132000       3.14002000       0.17632500       0.15037045       0.08398097       0.15744356
H        4.27508000      -0.05233570       6.72684000      -0.33424855       0.73327862      -0.01873661
H       -1.96639000       2.89979000       2.72097000      -0.95393584       0.45436021      -0.09589341
H        2.30955000       3.19518000       5.50435000      -0.20415948       0.24398946       0.10341543
H        0.26875500      -0.28116300       3.80917000      -0.23525183      -0.20623898      -0.07787049
H       -0.26117700       3.05775000       5.15286000      -0.69095826       0.27154346       0.28933652
H        2.83511000       0.02511320       4.31325000       0.20169430      -0.39093624      -1.46568821
H        1.66604000       0.26780800       6.34026000      -0.34751339      -0.89177171       0.65644378
H        0.47998100       2.89186000       3.12745000       0.82697991       0.64792828      -0.49361890
H        2.22026000      -1.35183000       8.83789000      -0.45682795       0.58616010      -0.70395776
H        0.26853300       4.21157000       0.55010200      -1.51255428      -0.50890102      -1.08801887
H        0.15880500       2.05722000       7.70069000      -0.20476728      -0.17529524       0.13009525
H        2.55796000       1.17170000       1.64429000       0.25923919      -1.68606261      -0.11190264
H        2.82361000       1.32992000       7.51784000       0.23282522      -0.08901725      -0.85401763
H       -0.28542000       1.50174000       1.85300000      -0.27126167       0.22866517       0.36669433
34
Lattice="5.3875 0.0 0.0 -1.9748077529732335 5.548968944659611 0.0 -0.9950502671437214 -2.62412198615541 9.385386234334366" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3040.6249976469003 name energy_unit=eV force_unit=eVperAnstrom length_unit=Angstrom kpts="4 4 3" crystal=KIKYIM frame=100 pbc="T T T"
C       -0.13087400      -1.15234000       8.54777000      -0.10922303       1.06605650       1.00337301
C        2.48216000       3.92872000       0.90896700       0.62526658       0.78238155      -0.23632963
C       -0.37971800      -0.72030600       7.07001000       0.38974222      -1.88953971      -0.96992810
C        2.66225000       3.67881000       2.43092000       0.76910437       0.16294418       0.26590195
C        3.03866000       3.38315000       6.32011000      -1.43931898       0.45737714       0.06382404
C       -0.50143100      -0.47293100       3.07921000      -2.18624502       1.10639197      -1.84818094
C       -0.82467200       3.39567000       6.07636000       0.36965470       2.30915917      -0.62186244
C        3.26148000      -0.34759200       3.28633000       1.03936845      -1.28990189      -1.06531088
C        1.15300000      -0.66191700       6.74850000       0.52347660      -1.91092615       0.03152512
C        1.09282000       3.72748000       2.69712000       0.69990056       0.42839875       0.82569435
C        1.40258000      -1.38986000       8.13018000      -0.70033765      -0.65025770      -0.04899134
C        1.01359000       4.30672000       1.24589000      -1.64447758       1.63763845      -1.23455632
C       -0.67575000       2.73061000       7.42217000       1.30714885       0.33169699       0.77823693
C        3.13561000       0.24794400       1.84978000       2.20857247      -1.68560495       1.15650277
C       -2.19230000       2.36562000       7.49832000      -1.64066207      -1.28640519       0.51622609
C        4.75152000       0.51802900       1.78955000      -0.47709236      -0.75571921       0.65479827
C       -2.71060000       3.03488000       8.77499000       0.61994954       0.43909300       0.84054505
C        5.16836000      -0.28707200       0.59218200      -0.44422698      -0.53035173      -1.55177903
H       -0.36288100      -0.45525800       9.37306000       0.24271471      -0.03581084      -0.46395505
H        2.63121000       3.14113000       0.18049300       0.12337181      -0.21674400       0.08225216
H        4.24516000      -0.04756990       6.68497000       0.17565828       0.32877108       0.24423629
H       -2.00441000       2.97840000       2.77831000       0.18181042      -1.27722635       0.31962206
H        2.32301000       3.31689000       5.49661000      -0.09853959      -0.30223729       0.05283103
H        0.25619600      -0.30203700       3.82646000       0.26978740      -0.06240170       0.46021718
H       -0.26464000       3.06290000       5.20776000      -0.31864196       0.03204356      -0.42516996
H        2.87467000       0.05343320       4.17055000      -0.90391245       0.62203213       1.44284653
H        1.58836000       0.21548000       6.35662000       0.92940751       1.11661982      -0.28718194
H        0.58672000       2.90824000       3.22212000      -0.21279581       0.02249777      -0.48103746
H        2.30148000      -1.34517000       8.77577000      -0.54817976       0.47733713      -0.03704677
H        0.17081000       4.26630000       0.45970000       1.09060026      -0.49923213       1.19406659
H        0.20728700       2.10045000       7.58492000      -0.49822991      -0.42670645       0.43975429
H        2.51140000       1.05963000       1.64625000      -1.19466308       1.09851925      -0.70367494
H        2.79427000       1.34362000       7.36086000       0.52252015       0.23226163      -0.17542174
H       -0.37328800       1.55513000       1.96008000       0.32849700       0.16784521      -0.22202556
