################################################################################ # # # Gulp input file generated by # # SAINT # # Surface and Interface Toolkit for the Materials Chemistry Community # # saint.chem.ucl.ac.uk # # # ################################################################################ single noeng title SAINT-generated bulk end cell 12.727500 12.727500 12.368900 90.000000 90.000000 90.000000 fractional O core -0.004279 0.000740 0.551025 O core -0.001291 0.335373 0.546653 O core -0.001221 -0.332550 0.547393 O core 0.333306 0.001369 0.547977 O core 0.332668 0.334930 0.546897 O core 0.332393 -0.332339 0.547374 O core -0.334654 0.001143 0.547494 O core -0.334457 0.334724 0.547032 O core -0.334529 -0.332434 0.547179 Mg core 0.168804 0.002761 0.551075 Mg core 0.166006 0.334820 0.542536 Mg core 0.165912 -0.332475 0.543051 Mg core 0.499002 0.001316 0.543194 Mg core 0.499016 0.334655 0.542654 Mg core 0.498955 -0.332485 0.542741 Mg core -0.169927 0.001323 0.542648 Mg core -0.168120 0.334940 0.542759 Mg core -0.168177 -0.332625 0.542796 Mg core -0.001017 0.171089 0.543316 Mg core -0.001050 -0.498866 0.542653 Mg core -0.001416 -0.167502 0.542320 Mg core 0.332452 0.168690 0.542987 Mg core 0.332503 -0.498914 0.542634 Mg core 0.332555 -0.165759 0.543438 Mg core -0.334668 0.168363 0.542854 Mg core -0.334530 -0.498916 0.542606 Mg core -0.334760 -0.165999 0.542942 O core 0.165822 0.169492 0.543612 O core 0.165734 -0.498732 0.547077 O core 0.165240 -0.165612 0.548613 O core 0.499157 0.168161 0.547258 O core 0.499061 -0.498859 0.546989 O core 0.499076 -0.165828 0.547467 O core -0.167996 0.168258 0.547289 O core -0.167909 -0.498762 0.547133 O core -0.168037 -0.165890 0.547791 O core -0.001483 0.167538 0.374276 O core -0.001097 -0.498667 0.373408 O core -0.001211 -0.165222 0.374598 O core 0.332767 0.167856 0.373537 O core 0.332545 -0.498801 0.373267 O core 0.332276 -0.165549 0.374319 O core -0.334343 0.167700 0.373656 O core -0.334263 -0.498939 0.373353 O core -0.334422 -0.165602 0.373813 O core 0.165124 0.000994 0.375836 O core 0.165600 0.335083 0.373113 O core 0.165608 -0.332021 0.373976 O core 0.498977 0.001040 0.373936 O core 0.499140 0.334396 0.373363 O core 0.499003 -0.332393 0.373427 O core -0.167588 0.001029 0.374296 O core -0.167705 0.334536 0.373490 O core -0.167703 -0.332177 0.373659 Mg core 0.165654 0.167501 0.374251 Mg core 0.165737 -0.498804 0.373472 Mg core 0.165719 -0.164725 0.375237 Mg core 0.498933 0.167786 0.373672 Mg core 0.499168 -0.499135 0.373289 Mg core 0.498849 -0.165563 0.373866 Mg core -0.167724 0.167887 0.373841 Mg core -0.167727 -0.498918 0.373415 Mg core -0.167939 -0.165600 0.373875 Mg core -0.000574 0.001397 0.374207 Mg core -0.000970 0.334757 0.373327 Mg core -0.000987 -0.332429 0.373494 Mg core 0.331902 0.001282 0.374723 Mg core 0.332341 0.334462 0.373297 Mg core 0.332305 -0.332245 0.373697 Mg core -0.334696 0.001099 0.373614 Mg core -0.334334 0.334406 0.373338 Mg core -0.334445 -0.332372 0.373437 O core 0.165522 0.167470 0.200661 O core 0.165648 -0.498630 0.199835 O core 0.165620 -0.165431 0.200885 O core 0.499123 0.167522 0.199887 O core -0.499995 0.499986 0.199255 O core 0.498899 -0.165523 0.200258 O core -0.167522 0.167448 0.200200 O core -0.167565 -0.498842 0.199755 O core -0.167571 -0.165466 0.200440 O core -0.000894 0.000967 0.200875 O core -0.001033 0.334285 0.199952 O core -0.000994 -0.331917 0.200302 O core 0.332010 0.001001 0.200778 O core 0.332352 0.334339 0.199755 O core 0.332517 -0.332281 0.200082 O core -0.334268 0.000981 0.200324 O core -0.333965 0.333988 0.199816 O core -0.334343 -0.332152 0.199880 Mg core 0.165651 0.001002 0.205653 Mg core 0.165657 0.334395 0.204524 Mg core 0.165718 -0.331955 0.204836 Mg core 0.498743 0.001030 0.204849 Mg core 0.499189 0.334038 0.204143 Mg core 0.499093 -0.332367 0.204334 Mg core -0.167582 0.001016 0.204942 Mg core -0.167601 0.334223 0.204354 Mg core -0.167647 -0.332101 0.204478 Mg core -0.000957 0.167597 0.204865 Mg core -0.000926 -0.498802 0.204295 Mg core -0.000873 -0.165444 0.205050 Mg core 0.332280 0.167578 0.204734 Mg core 0.332505 -0.499059 0.204177 Mg core 0.332210 -0.165471 0.205064 Mg core -0.334251 0.167554 0.204460 Mg core -0.334119 -0.499194 0.204110 Mg core -0.334411 -0.165515 0.204607 O core 0.083333 0.041667 0.734778 H core 0.076098 -0.006557 0.795016 H core 0.033160 0.018186 0.675897 O shel -0.004279 0.000740 0.551025 O shel -0.001291 0.335373 0.546653 O shel -0.001221 -0.332550 0.547393 O shel 0.333306 0.001369 0.547977 O shel 0.332668 0.334930 0.546897 O shel 0.332393 -0.332339 0.547374 O shel -0.334654 0.001143 0.547494 O shel -0.334457 0.334724 0.547032 O shel -0.334529 -0.332434 0.547179 O shel 0.165822 0.169492 0.543612 O shel 0.165734 -0.498732 0.547077 O shel 0.165240 -0.165612 0.548613 O shel 0.499157 0.168161 0.547258 O shel 0.499061 -0.498859 0.546989 O shel 0.499076 -0.165828 0.547467 O shel -0.167996 0.168258 0.547289 O shel -0.167909 -0.498762 0.547133 O shel -0.168037 -0.165890 0.547791 O shel -0.001483 0.167538 0.374276 O shel -0.001097 -0.498667 0.373408 O shel -0.001211 -0.165222 0.374598 O shel 0.332767 0.167856 0.373537 O shel 0.332545 -0.498801 0.373267 O shel 0.332276 -0.165549 0.374319 O shel -0.334343 0.167700 0.373656 O shel -0.334263 -0.498939 0.373353 O shel -0.334422 -0.165602 0.373813 O shel 0.165124 0.000994 0.375836 O shel 0.165600 0.335083 0.373113 O shel 0.165608 -0.332021 0.373976 O shel 0.498977 0.001040 0.373936 O shel 0.499140 0.334396 0.373363 O shel 0.499003 -0.332393 0.373427 O shel -0.167588 0.001029 0.374296 O shel -0.167705 0.334536 0.373490 O shel -0.167703 -0.332177 0.373659 O shel 0.165522 0.167470 0.200661 O shel 0.165648 -0.498630 0.199835 O shel 0.165620 -0.165431 0.200885 O shel 0.499123 0.167522 0.199887 O shel -0.499995 0.499986 0.199255 O shel 0.498899 -0.165523 0.200258 O shel -0.167522 0.167448 0.200200 O shel -0.167565 -0.498842 0.199755 O shel -0.167571 -0.165466 0.200440 O shel -0.000894 0.000967 0.200875 O shel -0.001033 0.334285 0.199952 O shel -0.000994 -0.331917 0.200302 O shel 0.332010 0.001001 0.200778 O shel 0.332352 0.334339 0.199755 O shel 0.332517 -0.332281 0.200082 O shel -0.334268 0.000981 0.200324 O shel -0.333965 0.333988 0.199816 O shel -0.334343 -0.332152 0.199880 O shel 0.083333 0.041667 0.734778 space 1