################################################################################
#                                                                              #
#                                   SAINT                                      #
#    Surface and Interface Toolkit for the Materials Chemistry Community       #
#                           saint.chem.ucl.ac.uk                               #
#                                                                              #
################################################################################
data_input

_audit_creation_method             'Generated using SAINT'

_cell_length_a          69.256050
_cell_length_b          77.441220
_cell_length_c          28.560700
_cell_angle_alpha       90.000000
_cell_angle_beta        90.000000
_cell_angle_gamma       90.000000

_symmetry_cell_setting               'triclinic'
_symmetry_space_group_name_H-M       'P 1'      
_symmetry_Int_Tables_number           1         

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H    H1         0.18962000      0.74211000      0.42663000      1.00000000
H    H2         0.19907000      0.76727000      0.40396000      1.00000000
H    H3         0.19013000      0.77666000      0.35978000      1.00000000
O    O4         0.19999000      0.77795000      0.38348000      1.00000000
O    O5         0.20078000      0.74918000      0.43253000      1.00000000
H    H6         0.68962000      0.24211000      0.42663000      1.00000000
H    H7         0.69907000      0.26727000      0.40396000      1.00000000
H    H8         0.69013000      0.27666000      0.35978000      1.00000000
O    O9         0.69999000      0.27795000      0.38348000      1.00000000
O    O10        0.70078000      0.24918000      0.43253000      1.00000000
C    C11        0.32298000      0.07295000      0.49128000      1.00000000
C    C12        0.31757000      0.08455000      0.52662000      1.00000000
C    C13        0.32611000      0.10096000      0.52778000      1.00000000
C    C14        0.33961000      0.10574000      0.49402000      1.00000000
C    C15        0.34511000      0.09421000      0.45830000      1.00000000
C    C16        0.33659000      0.07769000      0.45781000      1.00000000
C    C17        0.32324000      0.19530000      0.29164000      1.00000000
C    C18        0.31757000      0.20108000      0.33614000      1.00000000
C    C19        0.32680000      0.19423000      0.37574000      1.00000000
C    C20        0.34093000      0.18159000      0.37105000      1.00000000
C    C21        0.34643000      0.17543000      0.32656000      1.00000000
C    C22        0.33749000      0.18275000      0.28699000      1.00000000
C    C23        0.30220000      0.07970000      0.56066000      1.00000000
C    C24        0.30164000      0.21397000      0.34032000      1.00000000
C    C25        0.41774000      0.16882000      0.17610000      1.00000000
C    C26        0.43716000      0.16763000      0.18978000      1.00000000
C    C27        0.44151000      0.16229000      0.23553000      1.00000000
C    C28        0.42679000      0.15789000      0.26648000      1.00000000
C    C29        0.40728000      0.15862000      0.25268000      1.00000000
C    C30        0.40306000      0.16444000      0.20713000      1.00000000
C    C31        0.41823000      0.04787000      0.37293000      1.00000000
C    C32        0.43754000      0.05306000      0.37747000      1.00000000
C    C33        0.44166000      0.07053000      0.38580000      1.00000000
C    C34        0.42682000      0.08260000      0.38840000      1.00000000
C    C35        0.40740000      0.07756000      0.38295000      1.00000000
C    C36        0.40340000      0.05993000      0.37583000      1.00000000
C    C37        0.45327000      0.04002000      0.37321000      1.00000000
C    C38        0.45296000      0.17165000      0.15618000      1.00000000
C    C39        0.36120000      0.16330000      0.32268000      1.00000000
C    C40        0.36219000      0.14750000      0.34967000      1.00000000
C    C41        0.34693000      0.14197000      0.37676000      1.00000000
C    C42        0.37634000      0.16588000      0.28978000      1.00000000
C    C43        0.37769000      0.13576000      0.34573000      1.00000000
C    C44        0.39264000      0.08978000      0.39144000      1.00000000
C    C45        0.39250000      0.10626000      0.36751000      1.00000000
C    C46        0.40566000      0.11011000      0.33287000      1.00000000
C    C47        0.37630000      0.08623000      0.41998000      1.00000000
C    C48        0.37768000      0.11853000      0.37389000      1.00000000
C    C49        0.36116000      0.09816000      0.42916000      1.00000000
C    C50        0.36217000      0.11434000      0.40387000      1.00000000
C    C51        0.34692000      0.12576000      0.40327000      1.00000000
C    C52        0.39268000      0.15491000      0.28496000      1.00000000
C    C53        0.39252000      0.13941000      0.31331000      1.00000000
C    C54        0.40567000      0.12632000      0.30637000      1.00000000
H    H55        0.31625000      0.06031000      0.49042000      1.00000000
H    H56        0.32173000      0.10997000      0.55495000      1.00000000
H    H57        0.34594000      0.11858000      0.49528000      1.00000000
H    H58        0.34059000      0.06853000      0.43068000      1.00000000
H    H59        0.31617000      0.20072000      0.26111000      1.00000000
H    H60        0.32238000      0.19870000      0.41022000      1.00000000
H    H61        0.34771000      0.17629000      0.40224000      1.00000000
H    H62        0.34161000      0.17838000      0.25218000      1.00000000
H    H63        0.41449000      0.17310000      0.14074000      1.00000000
H    H64        0.45653000      0.16163000      0.24620000      1.00000000
H    H65        0.43042000      0.15368000      0.30173000      1.00000000
H    H66        0.38810000      0.16537000      0.19583000      1.00000000
H    H67        0.41516000      0.03430000      0.36682000      1.00000000
H    H68        0.45662000      0.07443000      0.39015000      1.00000000
H    H69        0.43030000      0.09608000      0.39464000      1.00000000
H    H70        0.38851000      0.05572000      0.37198000      1.00000000
H    H71        0.37611000      0.17750000      0.26964000      1.00000000
H    H72        0.41559000      0.10069000      0.32150000      1.00000000
H    H73        0.33379000      0.14881000      0.37653000      1.00000000
H    H74        0.37606000      0.07424000      0.43845000      1.00000000
H    H75        0.41560000      0.12701000      0.27847000      1.00000000
H    H76        0.33378000      0.12249000      0.41956000      1.00000000
O    O77        0.29297000      0.21794000      0.30260000      1.00000000
O    O78        0.29404000      0.06521000      0.55435000      1.00000000
O    O79        0.29811000      0.09045000      0.59282000      1.00000000
O    O80        0.29759000      0.21974000      0.38073000      1.00000000
O    O81        0.47023000      0.16993000      0.17048000      1.00000000
O    O82        0.44790000      0.17650000      0.11555000      1.00000000
O    O83        0.44805000      0.02443000      0.36778000      1.00000000
O    O84        0.47061000      0.04534000      0.37535000      1.00000000
C    C85        0.67685000      0.07311000      0.49115000      1.00000000
C    C86        0.68254000      0.08488000      0.52586000      1.00000000
C    C87        0.67339000      0.10102000      0.52793000      1.00000000
C    C88        0.65928000      0.10546000      0.49541000      1.00000000
C    C89        0.65376000      0.09385000      0.45981000      1.00000000
C    C90        0.66267000      0.07753000      0.45882000      1.00000000
C    C91        0.67672000      0.19537000      0.29092000      1.00000000
C    C92        0.68216000      0.20142000      0.33532000      1.00000000
C    C93        0.67349000      0.19415000      0.37511000      1.00000000
C    C94        0.65997000      0.18094000      0.37060000      1.00000000
C    C95        0.65453000      0.17468000      0.32624000      1.00000000
C    C96        0.66310000      0.18226000      0.28649000      1.00000000
C    C97        0.69838000      0.08015000      0.55889000      1.00000000
C    C98        0.69761000      0.21472000      0.33971000      1.00000000
C    C99        0.58190000      0.16989000      0.17764000      1.00000000
C    C100       0.56255000      0.16904000      0.19205000      1.00000000
C    C101       0.55841000      0.16352000      0.23774000      1.00000000
C    C102       0.57319000      0.15855000      0.26788000      1.00000000
C    C103       0.59264000      0.15902000      0.25340000      1.00000000
C    C104       0.59667000      0.16502000      0.20793000      1.00000000
C    C105       0.58205000      0.04762000      0.37782000      1.00000000
C    C106       0.56273000      0.05267000      0.38337000      1.00000000
C    C107       0.55851000      0.07023000      0.38984000      1.00000000
C    C108       0.57325000      0.08247000      0.38996000      1.00000000
C    C109       0.59269000      0.07755000      0.38405000      1.00000000
C    C110       0.59676000      0.05986000      0.37833000      1.00000000
C    C111       0.54692000      0.17362000      0.15833000      1.00000000
C    C112       0.54700000      0.03957000      0.37988000      1.00000000
C    C113       0.60737000      0.15491000      0.28496000      1.00000000
C    C114       0.60750000      0.13941000      0.31328000      1.00000000
C    C115       0.59437000      0.12632000      0.30636000      1.00000000
C    C116       0.62370000      0.16587000      0.28977000      1.00000000
C    C117       0.62232000      0.13577000      0.34574000      1.00000000
C    C118       0.63878000      0.09816000      0.42916000      1.00000000
C    C119       0.63781000      0.11434000      0.40385000      1.00000000
C    C120       0.65304000      0.12576000      0.40325000      1.00000000
C    C121       0.62367000      0.08623000      0.41999000      1.00000000
C    C122       0.62230000      0.11853000      0.37389000      1.00000000
C    C123       0.60733000      0.08978000      0.39144000      1.00000000
C    C124       0.60749000      0.10625000      0.36748000      1.00000000
C    C125       0.59436000      0.11010000      0.33286000      1.00000000
C    C126       0.63882000      0.16330000      0.32268000      1.00000000
C    C127       0.63783000      0.14749000      0.34965000      1.00000000
C    C128       0.65305000      0.14197000      0.37675000      1.00000000
H    H129       0.68390000      0.06059000      0.48980000      1.00000000
H    H130       0.67785000      0.11013000      0.55484000      1.00000000
H    H131       0.65255000      0.11812000      0.49733000      1.00000000
H    H132       0.65853000      0.06826000      0.43204000      1.00000000
H    H133       0.68350000      0.20100000      0.26026000      1.00000000
H    H134       0.67784000      0.19876000      0.40947000      1.00000000
H    H135       0.65360000      0.17536000      0.40193000      1.00000000
H    H136       0.65912000      0.17772000      0.25179000      1.00000000
H    H137       0.58505000      0.17425000      0.14233000      1.00000000
H    H138       0.54342000      0.16285000      0.24879000      1.00000000
H    H139       0.56963000      0.15411000      0.30293000      1.00000000
H    H140       0.61158000      0.16568000      0.19600000      1.00000000
H    H141       0.58522000      0.03403000      0.37270000      1.00000000
H    H142       0.54355000      0.07412000      0.39374000      1.00000000
H    H143       0.56966000      0.09602000      0.39450000      1.00000000
H    H144       0.61165000      0.05569000      0.37389000      1.00000000
H    H145       0.66618000      0.12249000      0.41955000      1.00000000
H    H146       0.62393000      0.17750000      0.26964000      1.00000000
H    H147       0.62388000      0.07423000      0.43845000      1.00000000
H    H148       0.58445000      0.12701000      0.27848000      1.00000000
H    H149       0.66619000      0.14881000      0.37652000      1.00000000
H    H150       0.58444000      0.10069000      0.32151000      1.00000000
O    O151       0.70587000      0.21939000      0.30205000      1.00000000
O    O152       0.70239000      0.09062000      0.59167000      1.00000000
O    O153       0.70700000      0.06596000      0.55091000      1.00000000
O    O154       0.70172000      0.22014000      0.38052000      1.00000000
O    O155       0.55206000      0.02427000      0.36970000      1.00000000
O    O156       0.52965000      0.17375000      0.17321000      1.00000000
O    O157       0.55214000      0.17673000      0.11651000      1.00000000
O    O158       0.52976000      0.04466000      0.38633000      1.00000000
H    H159       0.26464000      0.08720000      0.54810000      1.00000000
O    O160       0.26077000      0.08178000      0.57700000      1.00000000
H    H161       0.30984000      0.24065000      0.41878000      1.00000000
H    H162       0.30089000      0.25946000      0.41691000      1.00000000
H    H163       0.31037000      0.27864000      0.36728000      1.00000000
O    O164       0.29918000      0.27722000      0.38692000      1.00000000
O    O165       0.29999000      0.24779000      0.43288000      1.00000000
H    H166       0.20025000      0.02943000      0.59446000      1.00000000
H    H167       0.19933000      0.05686000      0.58199000      1.00000000
H    H168       0.20368000      0.06502000      0.53231000      1.00000000
O    O169       0.20073000      0.06815000      0.56425000      1.00000000
O    O170       0.20050000      0.03954000      0.61402000      1.00000000
H    H171       0.26350000      0.20681000      0.35061000      1.00000000
O    O172       0.25930000      0.21868000      0.35067000      1.00000000
H    H173       0.73643000      0.08687000      0.54662000      1.00000000
O    O174       0.74061000      0.08136000      0.57513000      1.00000000
H    H175       0.73529000      0.20712000      0.35199000      1.00000000
O    O176       0.73916000      0.21908000      0.35249000      1.00000000
Zr   Zr177      0.27367000      0.09163000      0.64655000      1.00000000
Zr   Zr178      0.22667000      0.22462000      0.35203000      1.00000000
Zr   Zr179      0.77326000      0.07908000      0.59009000      1.00000000
Zr   Zr180      0.72623000      0.23717000      0.40848000      1.00000000
Zr   Zr181      0.50045000      0.03148000      0.37567000      1.00000000
Zr   Zr182      0.53629000      0.00007000      0.35006000      1.00000000
O    O183       0.23916000      0.05612000      0.59934000      1.00000000
O    O184       0.72381000      0.06594000      0.64351000      1.00000000
C    C185       0.25861000      0.87262000      0.71385000      1.00000000
C    C186       0.24494000      0.88227000      0.73898000      1.00000000
C    C187       0.23166000      0.89243000      0.71415000      1.00000000
C    C188       0.23233000      0.89328000      0.66550000      1.00000000
C    C189       0.24627000      0.88392000      0.64001000      1.00000000
C    C190       0.25919000      0.87342000      0.66519000      1.00000000
C    C191       0.25868000      0.99483000      0.51337000      1.00000000
C    C192       0.24479000      0.99864000      0.54765000      1.00000000
C    C193       0.23193000      0.98563000      0.56163000      1.00000000
C    C194       0.23313000      0.96914000      0.54241000      1.00000000
C    C195       0.24713000      0.96515000      0.50827000      1.00000000
C    C196       0.25976000      0.97839000      0.49396000      1.00000000
C    C197       0.24513000      0.88181000      0.79122000      1.00000000
C    C198       0.24454000      0.01598000      0.57024000      1.00000000
C    C199       0.25996000      0.82239000      0.48469000      1.00000000
C    C200       0.24667000      0.81869000      0.44899000      1.00000000
C    C201       0.23318000      0.83134000      0.43608000      1.00000000
C    C202       0.23327000      0.84743000      0.45774000      1.00000000
C    C203       0.24686000      0.85142000      0.49279000      1.00000000
C    C204       0.25998000      0.83848000      0.50630000      1.00000000
C    C205       0.26003000      0.94291000      0.28590000      1.00000000
C    C206       0.24639000      0.93318000      0.26094000      1.00000000
C    C207       0.23304000      0.92309000      0.28579000      1.00000000
C    C208       0.23362000      0.92241000      0.33445000      1.00000000
C    C209       0.24752000      0.93188000      0.35978000      1.00000000
C    C210       0.26050000      0.94232000      0.33458000      1.00000000
C    C211       0.24637000      0.93367000      0.20874000      1.00000000
C    C212       0.24704000      0.80174000      0.42444000      1.00000000
C    C213       0.24614000      0.93251000      0.40905000      1.00000000
C    C214       0.24529000      0.91682000      0.43657000      1.00000000
C    C215       0.24738000      0.90078000      0.41637000      1.00000000
C    C216       0.24733000      0.94814000      0.43490000      1.00000000
C    C217       0.24458000      0.91694000      0.48593000      1.00000000
C    C218       0.24608000      0.88414000      0.59098000      1.00000000
C    C219       0.24524000      0.89983000      0.56348000      1.00000000
C    C220       0.24733000      0.91587000      0.58366000      1.00000000
C    C221       0.24731000      0.86850000      0.56512000      1.00000000
C    C222       0.24457000      0.89971000      0.51409000      1.00000000
C    C223       0.24611000      0.86737000      0.51553000      1.00000000
C    C224       0.24527000      0.88367000      0.49077000      1.00000000
C    C225       0.24737000      0.88457000      0.44287000      1.00000000
C    C226       0.24611000      0.94928000      0.48449000      1.00000000
C    C227       0.24526000      0.93299000      0.50928000      1.00000000
C    C228       0.24733000      0.93208000      0.55716000      1.00000000
H    H229       0.26880000      0.86471000      0.73316000      1.00000000
H    H230       0.22111000      0.89990000      0.73372000      1.00000000
H    H231       0.22207000      0.90141000      0.64704000      1.00000000
H    H232       0.26995000      0.86591000      0.64635000      1.00000000
H    H233       0.26864000      0.00493000      0.50279000      1.00000000
H    H234       0.22128000      0.98856000      0.58843000      1.00000000
H    H235       0.22317000      0.95920000      0.55412000      1.00000000
H    H236       0.27066000      0.97569000      0.46752000      1.00000000
H    H237       0.27027000      0.81248000      0.49472000      1.00000000
H    H238       0.22274000      0.82834000      0.40895000      1.00000000
H    H239       0.22277000      0.85712000      0.44714000      1.00000000
H    H240       0.27047000      0.84115000      0.53377000      1.00000000
H    H241       0.27022000      0.95079000      0.26643000      1.00000000
H    H242       0.22228000      0.91583000      0.26632000      1.00000000
H    H243       0.22323000      0.91446000      0.35307000      1.00000000
H    H244       0.27123000      0.94986000      0.35338000      1.00000000
H    H245       0.25054000      0.91697000      0.61957000      1.00000000
H    H246       0.24780000      0.95996000      0.41560000      1.00000000
H    H247       0.24775000      0.85669000      0.58442000      1.00000000
H    H248       0.25062000      0.89968000      0.38045000      1.00000000
H    H249       0.25055000      0.94329000      0.57655000      1.00000000
H    H250       0.25061000      0.87336000      0.42347000      1.00000000
O    O251       0.25784000      0.02640000      0.55843000      1.00000000
O    O252       0.23187000      0.88980000      0.81288000      1.00000000
O    O253       0.25898000      0.87361000      0.81018000      1.00000000
O    O254       0.23140000      0.01900000      0.60023000      1.00000000
O    O255       0.23491000      0.79936000      0.39169000      1.00000000
O    O256       0.25957000      0.79092000      0.43823000      1.00000000
O    O257       0.25843000      0.94379000      0.18958000      1.00000000
O    O258       0.23439000      0.92406000      0.18735000      1.00000000
C    C259       0.73996000      0.82249000      0.48268000      1.00000000
C    C260       0.75361000      0.81885000      0.44779000      1.00000000
C    C261       0.76696000      0.83165000      0.43518000      1.00000000
C    C262       0.76639000      0.84786000      0.45622000      1.00000000
C    C263       0.75251000      0.85174000      0.49073000      1.00000000
C    C264       0.73948000      0.83865000      0.50395000      1.00000000
C    C265       0.74015000      0.94358000      0.28673000      1.00000000
C    C266       0.75339000      0.93359000      0.26127000      1.00000000
C    C267       0.76689000      0.92351000      0.28558000      1.00000000
C    C268       0.76684000      0.92310000      0.33428000      1.00000000
C    C269       0.75328000      0.93272000      0.36016000      1.00000000
C    C270       0.74014000      0.94315000      0.33543000      1.00000000
C    C271       0.75299000      0.93344000      0.20916000      1.00000000
C    C272       0.75366000      0.80157000      0.42473000      1.00000000
C    C273       0.74099000      0.87248000      0.71400000      1.00000000
C    C274       0.75488000      0.88181000      0.73915000      1.00000000
C    C275       0.76772000      0.89252000      0.71472000      1.00000000
C    C276       0.76653000      0.89402000      0.66618000      1.00000000
C    C277       0.75259000      0.88474000      0.64057000      1.00000000
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