H2O on methyl-Al2O3-Ge55%, VASP MD nVE 2 1.00000000000000 12.4713999999999992 0.0000000000000000 0.0000000000000000 -3.0488511500000000 19.2297039199999986 0.0000000000000000 0.0000000000000000 0.0000000000000000 26.0000000000000000 Ge Si O Al C H 54 42 37 24 11 35 Selective dynamics Direct 0.3439427718234049 0.0736605751134607 0.4080383030542717 T T T 0.3414919599999990 0.0404511200000002 0.1891683899999990 F F F 0.9718878680502555 0.9623782062977729 0.4358388592703258 T T T 0.9105559840764194 0.8326036203046853 0.2915221669094579 T T T 0.2128237987407043 0.9219432352672871 0.2934092030817307 T T T 0.1682364782172659 0.9980487482908126 0.3690314239512543 T T T 0.1852419599999990 0.0092011200000002 0.1365868199999980 F F F 0.8254946613675181 0.6957970874231062 0.4130506223210550 T T T 0.6478186827979514 0.6273014022079834 0.2893351443839988 T T T 0.7789919599999990 0.7279511200000002 0.1891683899999990 F F F 0.8414919599999990 0.5404511200000002 0.1891683899999990 F F F 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0.3452321306935470 T T T 0.4322098703426586 0.6850131407458611 0.3933702104613837 T T T 0.3727419599999990 0.9467011200000002 0.2417499700000008 F F F 0.2477419599999990 0.8217011200000002 0.1365868199999980 F F F 0.5602419599999990 0.8842011200000002 0.1365868199999980 F F F 0.4352419599999990 0.7592011200000002 0.2417499700000008 F F F 0.2253133002476083 0.6121662987877809 0.4524846607436632 T T T 0.2616932098781164 0.6179410990755285 0.3587494940136136 T T T 0.1539919599999990 0.6029511200000002 0.1891683899999990 F F F 0.1227419599999990 0.6967011200000002 0.2417499700000008 F F F 0.1852419599999990 0.5092011200000002 0.2417499700000008 F F F 0.1154472253636349 0.2861778763535943 0.2980034960878696 T T T 0.0820380127025335 0.3729405991470520 0.3517069264433845 T T T 0.9039919599999990 0.3529511200000002 0.1891683899999990 F F F 0.8727419599999990 0.4467011200000002 0.2417499700000008 F F F 0.7477419599999990 0.3217011200000002 0.1365868199999980 F F F 0.6227419599999990 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