################################################################################ # # # SAINT # # Surface and Interface Toolkit for the Materials Chemistry Community # # saint.chem.ucl.ac.uk # # Energy = -179355.81 eV # # # ################################################################################ data_surface_model _audit_creation_method 'Generated using SAINT' _cell_length_a 8.4220 _cell_length_b 8.4220 _cell_length_c 9.3049 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 660.00 _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 0.00001557 -0.00002952 0.72490441 1.0000 O 0.00000178 0.50001523 0.72489367 1.0000 O 0.49999581 -0.00003668 0.72490381 1.0000 O 0.50001248 0.50001572 0.72491056 1.0000 O 0.25001354 0.24999482 0.72490828 1.0000 O 0.25000488 0.74999170 0.72490351 1.0000 O 0.74999690 0.24998893 0.72492860 1.0000 O 0.75000401 0.75000648 0.72481675 1.0000 Mg 0.25002140 -0.00000252 0.71860796 1.0000 Mg 0.25001950 0.49994837 0.71860137 1.0000 Mg 0.75003131 0.00001583 0.71861344 1.0000 Mg 0.75003490 0.49996368 0.71862562 1.0000 Mg 0.00000478 0.24997812 0.71858859 1.0000 Mg 0.00001956 0.74997561 0.71864731 1.0000 Mg 0.50003337 0.24997791 0.71858609 1.0000 Mg 0.50002550 0.74997526 0.71864299 1.0000 O -0.00000277 0.24998732 0.49361508 1.0000 O 0.00001820 0.74998892 0.49362560 1.0000 O 0.50002649 0.24999322 0.49364397 1.0000 O 0.49999992 0.74997774 0.49363020 1.0000 O 0.25000056 0.00003297 0.49361106 1.0000 O 0.25000612 0.49994791 0.49360435 1.0000 O 0.75002400 0.00005044 0.49359272 1.0000 O 0.75002436 0.49993749 0.49362637 1.0000 Mg 0.25001224 0.24998358 0.49361248 1.0000 Mg 0.25000049 0.74999484 0.49365943 1.0000 Mg 0.75001450 0.24999510 0.49359204 1.0000 Mg 0.75000665 0.74999455 0.49362812 1.0000 Mg 0.00001401 -0.00005488 0.49362221 1.0000 Mg 0.00001451 0.50002632 0.49359930 1.0000 Mg 0.50000301 -0.00005434 0.49362767 1.0000 Mg 0.50000160 0.50002192 0.49362731 1.0000 O 0.00000688 -0.00003499 0.26232262 1.0000 O 0.00001543 0.50000459 0.26231888 1.0000 O 0.50001967 -0.00001942 0.26231424 1.0000 O 0.49999534 0.50000418 0.26234438 1.0000 O 0.25001990 0.24998972 0.26230262 1.0000 O 0.24998927 0.75000061 0.26234900 1.0000 O 0.75003158 0.24998976 0.26227837 1.0000 O 0.75001599 0.74999324 0.26236416 1.0000 Mg 0.24998768 0.00000280 0.26861378 1.0000 Mg 0.24998533 0.50000044 0.26862598 1.0000 Mg 0.74999923 0.00000721 0.26857970 1.0000 Mg 0.74999976 0.49997868 0.26860475 1.0000 Mg 0.00000451 0.24998765 0.26863742 1.0000 Mg -0.00000197 0.74999323 0.26862342 1.0000 Mg 0.50001337 0.24999524 0.26866769 1.0000 Mg 0.50000000 0.75000000 0.26867489 1.0000