################################################################################ # # # SAINT # # Surface and Interface Toolkit for the Materials Chemistry Community # # saint.chem.ucl.ac.uk # # Energy = -406825. 3 eV # # # ################################################################################ data_surface_model _audit_creation_method 'Generated using SAINT' _cell_length_a 12.7275 _cell_length_b 12.7275 _cell_length_c 12.3689 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 2003.63 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P1 ' _symmetry_Int_Tables_number 1 loop_ _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O -0.00427926 0.00074009 0.55102463 1.0000 O -0.00129132 0.33537254 0.54665341 1.0000 O -0.00122111 -0.33255005 0.54739266 1.0000 O 0.33330611 0.00136929 0.54797686 1.0000 O 0.33266763 0.33493041 0.54689744 1.0000 O 0.33239319 -0.33233880 0.54737441 1.0000 O -0.33465370 0.00114340 0.54749437 1.0000 O -0.33445718 0.33472393 0.54703170 1.0000 O -0.33452903 -0.33243365 0.54717933 1.0000 Mg 0.16880437 0.00276069 0.55107549 1.0000 Mg 0.16600601 0.33481986 0.54253592 1.0000 Mg 0.16591247 -0.33247474 0.54305063 1.0000 Mg 0.49900181 0.00131605 0.54319374 1.0000 Mg 0.49901596 0.33465452 0.54265376 1.0000 Mg 0.49895491 -0.33248509 0.54274095 1.0000 Mg -0.16992675 0.00132330 0.54264784 1.0000 Mg -0.16812018 0.33494035 0.54275933 1.0000 Mg -0.16817653 -0.33262526 0.54279617 1.0000 Mg -0.00101705 0.17108939 0.54331629 1.0000 Mg -0.00104982 -0.49886605 0.54265347 1.0000 Mg -0.00141622 -0.16750172 0.54231995 1.0000 Mg 0.33245220 0.16869040 0.54298735 1.0000 Mg 0.33250281 -0.49891430 0.54263418 1.0000 Mg 0.33255535 -0.16575907 0.54343779 1.0000 Mg -0.33466769 0.16836309 0.54285380 1.0000 Mg -0.33453033 -0.49891589 0.54260589 1.0000 Mg -0.33475959 -0.16599939 0.54294167 1.0000 O 0.16582175 0.16949152 0.54361173 1.0000 O 0.16573406 -0.49873217 0.54707679 1.0000 O 0.16524025 -0.16561166 0.54861336 1.0000 O 0.49915727 0.16816076 0.54725814 1.0000 O 0.49906116 -0.49885871 0.54698938 1.0000 O 0.49907590 -0.16582756 0.54746659 1.0000 O -0.16799646 0.16825765 0.54728860 1.0000 O -0.16790908 -0.49876168 0.54713344 1.0000 O -0.16803710 -0.16589005 0.54779116 1.0000 O -0.00148327 0.16753760 0.37427600 1.0000 O -0.00109708 -0.49866673 0.37340779 1.0000 O -0.00121083 -0.16522153 0.37459761 1.0000 O 0.33276663 0.16785639 0.37353741 1.0000 O 0.33254499 -0.49880106 0.37326700 1.0000 O 0.33227650 -0.16554854 0.37431936 1.0000 O -0.33434324 0.16769972 0.37365566 1.0000 O -0.33426324 -0.49893888 0.37335279 1.0000 O -0.33442234 -0.16560159 0.37381256 1.0000 O 0.16512393 0.00099420 0.37583623 1.0000 O 0.16560020 0.33508308 0.37311298 1.0000 O 0.16560829 -0.33202060 0.37397616 1.0000 O 0.49897679 0.00104017 0.37393597 1.0000 O 0.49913997 0.33439641 0.37336336 1.0000 O 0.49900322 -0.33239321 0.37342731 1.0000 O -0.16758802 0.00102932 0.37429585 1.0000 O -0.16770538 0.33453609 0.37348992 1.0000 O -0.16770252 -0.33217706 0.37365869 1.0000 Mg 0.16565420 0.16750123 0.37425090 1.0000 Mg 0.16573716 -0.49880394 0.37347179 1.0000 Mg 0.16571891 -0.16472522 0.37523665 1.0000 Mg 0.49893269 0.16778580 0.37367238 1.0000 Mg 0.49916844 -0.49913454 0.37328884 1.0000 Mg 0.49884929 -0.16556310 0.37386616 1.0000 Mg -0.16772373 0.16788721 0.37384077 1.0000 Mg -0.16772712 -0.49891833 0.37341472 1.0000 Mg -0.16793949 -0.16559968 0.37387532 1.0000 Mg -0.00057437 0.00139699 0.37420664 1.0000 Mg -0.00096956 0.33475724 0.37332734 1.0000 Mg -0.00098692 -0.33242907 0.37349392 1.0000 Mg 0.33190185 0.00128207 0.37472308 1.0000 Mg 0.33234054 0.33446234 0.37329732 1.0000 Mg 0.33230459 -0.33224532 0.37369720 1.0000 Mg -0.33469592 0.00109897 0.37361430 1.0000 Mg -0.33433380 0.33440614 0.37333821 1.0000 Mg -0.33444492 -0.33237241 0.37343653 1.0000 O 0.16552209 0.16746998 0.20066143 1.0000 O 0.16564814 -0.49863018 0.19983534 1.0000 O 0.16562007 -0.16543065 0.20088456 1.0000 O 0.49912265 0.16752217 0.19988730 1.0000 O -0.49999494 0.49998624 0.19925472 1.0000 O 0.49889907 -0.16552313 0.20025808 1.0000 O -0.16752187 0.16744793 0.20020030 1.0000 O -0.16756508 -0.49884238 0.19975476 1.0000 O -0.16757103 -0.16546600 0.20044023 1.0000 O -0.00089357 0.00096689 0.20087465 1.0000 O -0.00103298 0.33428502 0.19995172 1.0000 O -0.00099410 -0.33191742 0.20030155 1.0000 O 0.33200961 0.00100087 0.20077796 1.0000 O 0.33235154 0.33433863 0.19975489 1.0000 O 0.33251724 -0.33228074 0.20008199 1.0000 O -0.33426815 0.00098103 0.20032410 1.0000 O -0.33396473 0.33398809 0.19981581 1.0000 O -0.33434298 -0.33215190 0.19987992 1.0000 Mg 0.16565050 0.00100162 0.20565315 1.0000 Mg 0.16565668 0.33439481 0.20452364 1.0000 Mg 0.16571756 -0.33195454 0.20483614 1.0000 Mg 0.49874317 0.00103008 0.20484862 1.0000 Mg 0.49918947 0.33403825 0.20414337 1.0000 Mg 0.49909317 -0.33236707 0.20433401 1.0000 Mg -0.16758157 0.00101571 0.20494196 1.0000 Mg -0.16760099 0.33422284 0.20435351 1.0000 Mg -0.16764693 -0.33210120 0.20447805 1.0000 Mg -0.00095659 0.16759702 0.20486483 1.0000 Mg -0.00092578 -0.49880218 0.20429517 1.0000 Mg -0.00087326 -0.16544420 0.20504959 1.0000 Mg 0.33227989 0.16757764 0.20473376 1.0000 Mg 0.33250470 -0.49905905 0.20417703 1.0000 Mg 0.33221027 -0.16547114 0.20506431 1.0000 Mg -0.33425072 0.16755434 0.20446026 1.0000 Mg -0.33411944 -0.49919440 0.20411027 1.0000 Mg -0.33441058 -0.16551451 0.20460672 1.0000 O 0.08333333 0.04166667 0.73477776 1.0000 H 0.07609775 -0.00655732 0.79501573 1.0000 H 0.03316021 0.01818641 0.67589744 1.0000