H2O on methyl-Al2O3-Ge55%, VASP MD nVE 2000fs/1fs 703K, very fast 1.0 12.47140000 0.00000000 0.00000000 -3.04885115 19.22970392 0.00000000 0.00000000 0.00000000 26.00000000 Ge Si O Al C H 54 42 37 24 11 35 Selective dynamics Direct 0.34289455 0.08054157 0.40611655 T T T # 1 Ge1 0.34149196 0.04045112 0.18916839 F F F # 2 Ge2 0.99075748 0.97297323 0.42883021 T T T # 3 Ge3 0.90226730 0.85117759 0.29831258 T T T # 4 Ge4 0.21435883 0.92238256 0.29863313 T T T # 5 Ge5 0.16680874 0.00918878 0.36593228 T T T # 6 Ge6 0.18524196 0.00920112 0.13658682 F F F # 7 Ge7 0.79575775 0.69947353 0.41548009 T T T # 8 Ge8 0.64931703 0.61057526 0.29496441 T T T # 9 Ge9 0.77899196 0.72795112 0.18916839 F F F # 10 Ge10 0.84149196 0.54045112 0.18916839 F F F # 11 Ge11 0.57643781 0.54579881 0.46668447 T T T # 12 Ge12 0.40487496 0.35776820 0.29618276 T T T # 13 Ge13 0.71516032 0.41731613 0.29659957 T T T # 14 Ge14 0.66496054 0.51156287 0.34966561 T T T # 15 Ge15 0.59551278 0.29323094 0.43170706 T T T # 16 Ge16 0.68524196 0.50920112 0.13658682 F F F # 17 Ge17 0.15393952 0.10020214 0.30034180 T T T # 18 Ge18 0.47030000 0.17257861 0.29771179 T T T # 19 Ge19 0.44222265 0.26765203 0.35606750 T T T # 20 Ge20 0.27899196 0.22795112 0.18916839 F F F # 21 Ge21 0.43524196 0.25920112 0.13658682 F F F # 22 Ge22 0.31024196 0.13420112 0.24174997 F F F # 23 Ge23 0.52617497 0.98016100 0.29763482 T T T # 24 Ge24 0.67135876 0.89551294 0.42401534 T T T # 25 Ge25 0.71649196 0.91545112 0.18916839 F F F # 26 Ge26 0.27591725 0.71953761 0.29627916 T T T # 27 Ge27 0.59497396 0.79628912 0.29732513 T T T # 28 Ge28 0.40399196 0.85295112 0.18916839 F F F # 29 Ge29 0.46649196 0.66545112 0.18916839 F F F # 30 Ge30 0.03054131 0.47515030 0.29804712 T T T # 31 Ge31 0.96562933 0.56863437 0.34763368 T T T # 32 Ge32 0.34076383 0.54380628 0.30465090 T T T # 33 Ge33 0.23635456 0.44157988 0.40474152 T T T # 34 Ge34 0.99774196 0.57170112 0.13658682 F F F # 35 Ge35 0.31024196 0.63420112 0.13658682 F F F # 36 Ge36 0.21649196 0.41545112 0.18916839 F F F # 37 Ge37 0.92818396 0.32723722 0.39892428 T T T # 38 Ge38 0.77249331 0.22954499 0.29552056 T T T # 39 Ge39 0.75066519 0.32344130 0.35459328 T T T # 40 Ge40 0.96781405 0.20360646 0.39369563 T T T # 41 Ge41 0.06024196 0.38420112 0.13658682 F F F # 42 Ge42 0.96649196 0.16545112 0.18916839 F F F # 43 Ge43 0.93524196 0.25920112 0.24174997 F F F # 44 Ge44 0.65887251 0.09604984 0.39996164 T T T # 45 Ge45 0.81646543 0.13361612 0.34601217 T T T # 46 Ge46 0.65399196 0.10295112 0.18916839 F F F # 47 Ge47 0.81024196 0.13420112 0.13658682 F F F # 48 Ge48 0.85120386 0.93618877 0.36133660 T T T # 49 Ge49 0.99774196 0.07170112 0.24174997 F F F # 50 Ge50 0.62979691 0.70398515 0.35764457 T T T # 51 Ge51 0.62274196 0.69670112 0.13658682 F F F # 52 Ge52 0.43111886 0.45803892 0.35546749 T T T # 53 Ge53 0.12274196 0.19670112 0.13658682 F F F # 54 Ge54 0.08685521 0.78900762 0.38301093 T T T # 55 Si1 0.02899196 0.97795112 0.18916839 F F F # 56 Si2 0.09149196 0.79045112 0.18916839 F F F # 57 Si3 0.06024196 0.88420112 0.24174997 F F F # 58 Si4 0.96774062 0.66522327 0.29193356 T T T # 59 Si5 0.91974399 0.74862903 0.34793677 T T T # 60 Si6 0.81434854 0.57297474 0.40469143 T T T # 61 Si7 0.93524196 0.75920112 0.13658682 F F F # 62 Si8 0.81024196 0.63420112 0.24174997 F F F # 63 Si9 0.52899196 0.47795112 0.18916839 F F F # 64 Si10 0.59149196 0.29045112 0.18916839 F F F # 65 Si11 0.56024196 0.38420112 0.24174997 F F F # 66 Si12 0.29378570 0.19987573 0.40127987 T T T # 67 Si13 0.49784491 0.07694492 0.35032597 T T T # 68 Si14 0.83918022 0.03210403 0.29814590 T T T # 69 Si15 0.49774196 0.07170112 0.13658682 F F F # 70 Si16 0.68524196 0.00920112 0.24174997 F F F # 71 Si17 0.39625366 0.82173223 0.39974130 T T T # 72 Si18 0.25072500 0.82018390 0.34270011 T T T # 73 Si19 0.54195915 0.88390223 0.35266786 T T T # 74 Si20 0.45704984 0.70641736 0.39954124 T T T # 75 Si21 0.37274196 0.94670112 0.24174997 F F F # 76 Si22 0.24774196 0.82170112 0.13658682 F F F # 77 Si23 0.56024196 0.88420112 0.13658682 F F F # 78 Si24 0.43524196 0.75920112 0.24174997 F F F # 79 Si25 0.22285129 0.61717936 0.45476721 T T T # 80 Si26 0.30267699 0.63675494 0.36529931 T T T # 81 Si27 0.15399196 0.60295112 0.18916839 F F F # 82 Si28 0.12274196 0.69670112 0.24174997 F F F # 83 Si29 0.18524196 0.50920112 0.24174997 F F F # 84 Si30 0.09994867 0.29151718 0.29439009 T T T # 85 Si31 0.08017216 0.38247489 0.35023434 T T T # 86 Si32 0.90399196 0.35295112 0.18916839 F F F # 87 Si33 0.87274196 0.44670112 0.24174997 F F F # 88 Si34 0.74774196 0.32170112 0.13658682 F F F # 89 Si35 0.62274196 0.19670112 0.24174997 F F F # 90 Si36 0.87274196 0.94670112 0.13658682 F F F # 91 Si37 0.74774196 0.82170112 0.24174997 F F F # 92 Si38 0.49774196 0.57170112 0.24174997 F F F # 93 Si39 0.37274196 0.44670112 0.13658682 F F F # 94 Si40 0.13653146 0.20178864 0.34849100 T T T # 95 Si41 0.24774196 0.32170112 0.24174997 F F F # 96 Si42 0.63197109 0.81742949 0.45934411 T T T # 97 O1 0.89915938 0.03487238 0.46239818 T T T # 98 O2 0.79161730 0.12139258 0.50106619 T T T # 99 O3 0.88020015 0.26884268 0.52074680 T T T # 100 O4 0.99643009 0.17325172 0.46062593 T T T # 101 O5 0.79434832 0.42302332 0.49179546 T T T # 102 O6 0.94670911 0.53667623 0.52575161 T T T # 103 O7 0.99928038 0.39498686 0.51139900 T T T # 104 O8 0.80896637 0.64016486 0.54151831 T T T # 105 O9 0.90388814 0.81682172 0.52996962 T T T # 106 O10 0.99892546 0.70121130 0.52142478 T T T # 107 O11 0.02786056 0.95491021 0.55541707 T T T # 108 O12 0.45389184 0.74009070 0.52519377 T T T # 109 O13 0.36656548 0.85728030 0.45314332 T T T # 110 O14 0.69563647 0.73616850 0.53712312 T T T # 111 O15 0.40820430 0.94743520 0.53945321 T T T # 112 O16 0.64478924 0.17163481 0.44570429 T T T # 113 O17 0.68714737 0.95691178 0.47558240 T T T # 114 O18 0.48688929 0.24191694 0.46901195 T T T # 115 O19 0.56110044 0.38161644 0.46197324 T T T # 116 O20 0.71259964 0.29327490 0.48122104 T T T # 117 O21 0.43585712 0.48015300 0.49449893 T T T # 118 O22 0.55519804 0.61619718 0.51688923 T T T # 119 O23 0.67365228 0.50818764 0.51118625 T T T # 120 O24 0.12613724 0.26730512 0.51890921 T T T # 121 O25 0.19265919 0.48295526 0.54065396 T T T # 122 O26 0.12029749 0.55644937 0.46433860 T T T # 123 O27 0.21687956 0.69262844 0.48819989 T T T # 124 O28 0.33391468 0.59842223 0.49017182 T T T # 125 O29 0.09056891 0.79768615 0.44442388 T T T # 126 O30 0.23478790 0.97120017 0.49850883 T T T # 127 O31 0.23090705 0.81140307 0.53114840 T T T # 128 O32 0.10914750 0.09160402 0.50599873 T T T # 129 O33 0.25550988 0.21542038 0.46312228 T T T # 130 O34 0.41671053 0.08697756 0.47720232 T T T # 131 O35 0.30291858 0.36184612 0.45392225 T T T # 132 O36 0.38828099 0.53543260 0.58767576 T T T # 133 O37 0.75588509 0.03977450 0.46440627 T T T # 134 Al1 0.86019533 0.34892891 0.48553094 T T T # 135 Al2 0.81961184 0.51622437 0.48981489 T T T # 136 Al3 0.84210401 0.73362729 0.51372959 T T T # 137 Al4 0.46081828 0.66494421 0.48644665 T T T # 138 Al5 0.60299566 0.79814264 0.52545627 T T T # 139 Al6 0.30773498 0.89423558 0.50563031 T T T # 140 Al7 0.75324809 0.20774470 0.49657212 T T T # 141 Al8 0.52267713 0.16181165 0.48739391 T T T # 142 Al9 0.65509467 0.41058314 0.51474287 T T T # 143 Al10 0.43406733 0.41113684 0.44844141 T T T # 144 Al11 0.67090247 0.64880282 0.55984879 T T T # 145 Al12 0.12554237 0.18077798 0.49015996 T T T # 146 Al13 0.32323022 0.51393941 0.52187252 T T T # 147 Al14 0.06565397 0.48790785 0.51167733 T T T # 148 Al15 0.31339830 0.74216092 0.54197613 T T T # 149 Al16 0.11758145 0.75325404 0.49936701 T T T # 150 Al17 0.35871247 0.02537099 0.52945095 T T T # 151 Al18 0.10885583 0.99980291 0.50967630 T T T # 152 Al19 0.26856054 0.29804468 0.50221707 T T T # 153 Al20 0.93602932 0.10705165 0.50745823 T T T # 154 Al21 0.01624682 0.31065676 0.54469056 T T T # 155 Al22 0.94609591 0.62319815 0.55611340 T T T # 156 Al23 0.94120081 0.88205456 0.57331556 T T T # 157 Al24 0.59982407 0.86338737 0.58192336 T T T # 158 C1 0.59631766 0.16533053 0.55698479 T T T # 159 C2 0.63204854 0.38128738 0.58626794 T T T # 160 C3 0.62392816 0.62034988 0.62993307 T T T # 161 C4 0.28100211 0.70214425 0.61033315 T T T # 162 C5 0.32681384 0.08088754 0.58931923 T T T # 163 C6 0.35160361 0.30789823 0.56594986 T T T # 164 C7 0.95690029 0.12188944 0.58233367 T T T # 165 C8 0.03059985 0.32341059 0.61904593 T T T # 166 C9 0.98449175 0.61796886 0.62886305 T T T # 167 C10 0.89611832 0.87262667 0.64523287 T T T # 168 C11 0.54130246 0.89929112 0.57501116 T T T # 169 H1 0.57910143 0.83600482 0.61861329 T T T # 170 H2 0.68033704 0.89518074 0.58709129 T T T # 171 H3 0.67379203 0.19930399 0.56827087 T T T # 172 H4 0.53916560 0.18767213 0.58207213 T T T # 173 H5 0.60535104 0.11386814 0.57226063 T T T # 174 H6 0.70558569 0.40199036 0.60838378 T T T # 175 H7 0.56396560 0.40210498 0.60426339 T T T # 176 H8 0.61729320 0.32466924 0.59203777 T T T # 177 H9 0.68640096 0.64105665 0.65828871 T T T # 178 H10 0.54997637 0.64069271 0.64207781 T T T # 179 H11 0.61075682 0.56341930 0.63568315 T T T # 180 H12 0.33810444 0.72954395 0.63865781 T T T # 181 H13 0.19860113 0.70674555 0.62346741 T T T # 182 H14 0.28850554 0.64660054 0.61235286 T T T # 183 H15 0.30306389 0.13164544 0.58028354 T T T # 184 H16 0.26059029 0.05163374 0.61230775 T T T # 185 H17 0.39773429 0.09042072 0.61511070 T T T # 186 H18 0.32850578 0.35015938 0.58972285 T T T # 187 H19 0.33242500 0.26003445 0.58904337 T T T # 188 H20 0.43977273 0.31780213 0.56044844 T T T # 189 H21 0.03222169 0.15565711 0.59411736 T T T # 190 H22 0.88864340 0.14253121 0.60027051 T T T # 191 H23 0.96203767 0.07088375 0.59985501 T T T # 192 H24 0.96009772 0.34309816 0.63573699 T T T # 193 H25 0.03924145 0.27507541 0.63949338 T T T # 194 H26 0.10290713 0.36177466 0.62813607 T T T # 195 H27 0.99066928 0.66873987 0.64827282 T T T # 196 H28 0.92142564 0.58200671 0.64923834 T T T # 197 H29 0.06170286 0.59859293 0.63545633 T T T # 198 H30 0.89330902 0.92356181 0.66306060 T T T # 199 H31 0.81602569 0.84041679 0.64977131 T T T # 200 H32 0.95488207 0.84788466 0.66756071 T T T # 201 H33 0.46229865 0.56085484 0.59266870 T T T # 202 H34 0.34287375 0.54192576 0.61725940 T T T # 203 H35