tert-butanol on methyl-Al2O3-Ge55%, VASP MD nVE 200fs 703K (on-the-fly)
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 15 43
Selective dynamics
Direct
0.34223882 0.08126420 0.40591884 T T T # 1 Ge1
0.34149196 0.04045112 0.18916839 F F F # 2 Ge2
0.99139747 0.97370312 0.42862108 T T T # 3 Ge3
0.90239972 0.85139793 0.29799872 T T T # 4 Ge4
0.21476689 0.92191650 0.29870878 T T T # 5 Ge5
0.16713878 0.00938202 0.36578322 T T T # 6 Ge6
0.18524196 0.00920112 0.13658682 F F F # 7 Ge7
0.79749608 0.70050822 0.41459085 T T T # 8 Ge8
0.64942411 0.61130644 0.29478794 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
0.57642093 0.54446576 0.47379330 T T T # 12 Ge12
0.40541301 0.35980837 0.29705836 T T T # 13 Ge13
0.71493862 0.41841436 0.29643063 T T T # 14 Ge14
0.66390464 0.51238031 0.34956688 T T T # 15 Ge15
0.59143230 0.29506060 0.43211790 T T T # 16 Ge16
0.68524196 0.50920112 0.13658682 F F F # 17 Ge17
0.15388738 0.10041224 0.30019378 T T T # 18 Ge18
0.47011937 0.17319120 0.29752673 T T T # 19 Ge19
0.44150338 0.26831777 0.35581168 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
0.52562180 0.98064929 0.29724775 T T T # 24 Ge24
0.67379744 0.89744172 0.42119001 T T T # 25 Ge25
0.71649196 0.91545112 0.18916839 F F F # 26 Ge26
0.27647103 0.71788514 0.29661434 T T T # 27 Ge27
0.59474132 0.79641703 0.29709008 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
0.03005140 0.47594187 0.29786260 T T T # 31 Ge31
0.96361643 0.56851152 0.34807719 T T T # 32 Ge32
0.34118166 0.54214761 0.30616220 T T T # 33 Ge33
0.24129957 0.44923741 0.40075790 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
0.92974544 0.32808519 0.39751678 T T T # 38 Ge38
0.77219936 0.23072492 0.29542934 T T T # 39 Ge39
0.75093149 0.32489190 0.35434798 T T T # 40 Ge40
0.96822967 0.20423479 0.39322660 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
0.65785615 0.09671784 0.39927209 T T T # 45 Ge45
0.81615168 0.13455528 0.34576207 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
0.85269507 0.93699469 0.36078983 T T T # 49 Ge49
0.99774196 0.07170112 0.24174997 F F F # 50 Ge50
0.63104493 0.70477357 0.35758403 T T T # 51 Ge51
0.62274196 0.69670112 0.13658682 F F F # 52 Ge52
0.44106211 0.45982413 0.35781752 T T T # 53 Ge53
0.12274196 0.19670112 0.13658682 F F F # 54 Ge54
0.08917867 0.78940035 0.38228630 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
0.96786733 0.66496116 0.29188921 T T T # 59 Si5
0.92160707 0.74918480 0.34737607 T T T # 60 Si6
0.81174108 0.57366510 0.40530941 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
0.29350015 0.20080655 0.40128551 T T T # 67 Si13
0.49679579 0.07728787 0.34994852 T T T # 68 Si14
0.83912710 0.03284735 0.29800054 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
0.39826143 0.82093683 0.39992119 T T T # 72 Si18
0.25324739 0.81959164 0.34235574 T T T # 73 Si19
0.54158860 0.88436407 0.35189586 T T T # 74 Si20
0.45955360 0.70517782 0.40083197 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
0.22699559 0.61738551 0.45650639 T T T # 80 Si26
0.30489783 0.63563183 0.36676213 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
0.09993095 0.29224739 0.29435372 T T T # 85 Si31
0.08243549 0.38424284 0.34978852 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
0.13688397 0.20223115 0.34810499 T T T # 95 Si41
0.24774196 0.32170112 0.24174997 F F F # 96 Si42
0.63441734 0.81877431 0.45586523 T T T # 97 O1
0.89957708 0.03596280 0.46146487 T T T # 98 O2
0.79107446 0.12207736 0.49995613 T T T # 99 O3
0.87842857 0.26842266 0.51869136 T T T # 100 O4
0.99686066 0.17427810 0.46035387 T T T # 101 O5
0.79482780 0.42325202 0.48885129 T T T # 102 O6
0.94631735 0.53627336 0.52526474 T T T # 103 O7
0.99752406 0.39434316 0.51098584 T T T # 104 O8
0.81257273 0.64249682 0.54076256 T T T # 105 O9
0.91447971 0.81733608 0.52837304 T T T # 106 O10
0.00237039 0.70066043 0.51906611 T T T # 107 O11
0.03031715 0.95656484 0.55576993 T T T # 108 O12
0.45903565 0.74306933 0.52424694 T T T # 109 O13
0.36788766 0.85660542 0.45327802 T T T # 110 O14
0.70303362 0.74102029 0.53360127 T T T # 111 O15
0.40880010 0.94825712 0.53901602 T T T # 112 O16
0.64299708 0.17194027 0.44514157 T T T # 113 O17
0.68793173 0.95759695 0.47363650 T T T # 114 O18
0.48484509 0.24225761 0.46949918 T T T # 115 O19
0.55811910 0.38284314 0.46529244 T T T # 116 O20
0.71084035 0.29400893 0.48010400 T T T # 117 O21
0.43327916 0.48060093 0.50377458 T T T # 118 O22
0.56230033 0.61917845 0.52054681 T T T # 119 O23
0.67588262 0.50625195 0.51591980 T T T # 120 O24
0.12549635 0.26764864 0.51981006 T T T # 121 O25
0.19007464 0.48001635 0.53947868 T T T # 122 O26
0.12243508 0.55802230 0.46583843 T T T # 123 O27
0.22097959 0.69445391 0.48795192 T T T # 124 O28
0.33616419 0.59993347 0.49482161 T T T # 125 O29
0.09373388 0.79909811 0.44358798 T T T # 126 O30
0.23545097 0.97172229 0.49769451 T T T # 127 O31
0.23236657 0.81256629 0.53103921 T T T # 128 O32
0.11089634 0.09257764 0.50555438 T T T # 129 O33
0.25431392 0.21720081 0.46262980 T T T # 130 O34
0.41579275 0.08740751 0.47678073 T T T # 131 O35
0.30220338 0.36481441 0.45625769 T T T # 132 O36
0.36357363 0.55214134 0.59790439 T T T # 133 O37
0.75609984 0.04067613 0.46314890 T T T # 134 Al1
0.86024234 0.34898735 0.48364240 T T T # 135 Al2
0.81861308 0.51622600 0.49022159 T T T # 136 Al3
0.84825916 0.73514623 0.51150259 T T T # 137 Al4
0.46561376 0.66506026 0.48863029 T T T # 138 Al5
0.60856795 0.80160864 0.52236664 T T T # 139 Al6
0.30866354 0.89518583 0.50496721 T T T # 140 Al7
0.75185043 0.20818761 0.49507433 T T T # 141 Al8
0.52155774 0.16219779 0.48715009 T T T # 142 Al9
0.65896457 0.40809686 0.51593648 T T T # 143 Al10
0.43154528 0.41511383 0.45432705 T T T # 144 Al11
0.67844713 0.65661294 0.56184020 T T T # 145 Al12
0.12552824 0.18166068 0.49025953 T T T # 146 Al13
0.32265788 0.51742921 0.53058073 T T T # 147 Al14
0.06465934 0.48729607 0.51110405 T T T # 148 Al15
0.31800724 0.74473630 0.54004922 T T T # 149 Al16
0.12017291 0.75456102 0.49852193 T T T # 150 Al17
0.35868813 0.02597454 0.52907095 T T T # 151 Al18
0.10994822 0.00094877 0.50931901 T T T # 152 Al19
0.26776469 0.29910454 0.50257231 T T T # 153 Al20
0.93514463 0.10800181 0.50663701 T T T # 154 Al21
0.01324920 0.30993296 0.54408248 T T T # 155 Al22
0.94860911 0.62380428 0.55454193 T T T # 156 Al23
0.94546269 0.88240135 0.57247018 T T T # 157 Al24
0.60666678 0.86776221 0.57835469 T T T # 158 C1
0.59526800 0.16399500 0.55648565 T T T # 159 C2
0.65268859 0.37281515 0.58654608 T T T # 160 C3
0.65639622 0.65160124 0.63621993 T T T # 161 C4
0.29028285 0.70411461 0.60903454 T T T # 162 C6
0.32541819 0.08064482 0.58914762 T T T # 163 C7
0.35198527 0.30287978 0.56609066 T T T # 164 C8
0.95585151 0.12090099 0.58161368 T T T # 165 C9
0.01585978 0.31777841 0.61905614 T T T # 166 C10
0.99275530 0.61897378 0.62671412 T T T # 167 C11
0.89577297 0.87139121 0.64366263 T T T # 168 C12
0.36551362 0.51303323 0.64921413 T T T # 169 C13
0.45912702 0.47240148 0.64389875 T T T # 170 C14
0.38472922 0.56798326 0.69121826 T T T # 171 C15
0.25700675 0.46618309 0.65626625 T T T # 172 C16
0.54631951 0.90255897 0.57194952 T T T # 173 H1
0.58925188 0.84095753 0.61551394 T T T # 174 H2
0.68665298 0.90069007 0.58207186 T T T # 175 H3
0.67327290 0.19745093 0.56757046 T T T # 176 H4
0.53887143 0.18563775 0.58239376 T T T # 177 H5
0.60470309 0.11205484 0.57070383 T T T # 178 H6
0.71707841 0.40517221 0.60883086 T T T # 179 H7
0.57629424 0.37386352 0.60721756 T T T # 180 H8
0.66927435 0.31903389 0.58842040 T T T # 181 H9
0.72553944 0.68527543 0.65430227 T T T # 182 H10
0.58312067 0.67279266 0.64773318 T T T # 183 H11
0.65247557 0.59980126 0.65361593 T T T # 184 H12
0.36559588 0.69221958 0.62677923 T T T # 185 H16
0.26132288 0.74197523 0.63506009 T T T # 186 H17
0.22647871 0.65795359 0.61030870 T T T # 187 H18
0.31153698 0.13393792 0.58074596 T T T # 188 H19
0.25216927 0.05427267 0.60898667 T T T # 189 H20
0.39179483 0.08407463 0.61747650 T T T # 190 H21
0.31668772 0.33284591 0.59585131 T T T # 191 H22
0.34869619 0.24997299 0.58176960 T T T # 192 H23
0.43816645 0.32435977 0.56156444 T T T # 193 H24
0.03176153 0.15350754 0.59392841 T T T # 194 H25
0.88801049 0.14181173 0.59971608 T T T # 195 H26
0.95931205 0.06916302 0.59827620 T T T # 196 H27
0.94584262 0.34054706 0.63316596 T T T # 197 H28
0.01224505 0.26663699 0.63762501 T T T # 198 H29
0.08946313 0.35085195 0.63336592 T T T # 199 H30
0.01264136 0.67059711 0.64472339 T T T # 200 H31
0.92610539 0.58945764 0.64931070 T T T # 201 H32
0.06335501 0.59203070 0.63215712 T T T # 202 H33
0.89054861 0.92193887 0.66160292 T T T # 203 H34
0.81582948 0.83857465 0.64670491 T T T # 204 H35
0.95338142 0.84679486 0.66683817 T T T # 205 H36
0.53590292 0.50712234 0.63705159 T T T # 206 H37
0.44493641 0.43488939 0.61218964 T T T # 207 H38
0.46678679 0.44301399 0.67945039 T T T # 208 H39
0.38877397 0.54159387 0.72838019 T T T # 209 H40
0.31750024 0.59831052 0.69358022 T T T # 210 H41
0.46156232 0.60326549 0.68578756 T T T # 211 H42
0.18982674 0.49641752 0.65888842 T T T # 212 H43
0.25945528 0.43675403 0.69224839 T T T # 213 H44
0.23954619 0.42928027 0.62439817 T T T # 214 H45
0.33782191 0.59650098 0.60505084 T T T # 215 H46