Position data for 1x1x3 Supercell of Li4Ti5O12 192 atoms 3 atom types 0 8.357 xlo xhi 0 8.357 ylo yhi 0 25.071 zlo zhi Atoms 1 1 1.00 1.044625 1.044625 1.044633357 2 1 1.00 1.044625 1.044625 9.401625 3 1 1.00 1.044625 1.044625 17.75861664 4 1 1.00 1.044625 3.133875 3.133875 5 1 1.00 1.044625 3.133875 11.49086664 6 1 1.00 1.044625 3.133875 19.84788336 7 1 1.00 1.044625 5.223125 5.223116643 8 1 1.00 1.044625 5.223125 13.58013336 9 1 1.00 1.044625 5.223125 21.937125 10 1 1.00 1.044625 7.312375 7.312383357 11 1 1.00 1.044625 7.312375 15.669375 12 1 1.00 1.044625 7.312375 24.02636664 13 1 1.00 3.133875 1.044625 3.133875 14 1 1.00 3.133875 1.044625 11.49086664 15 1 1.00 3.133875 1.044625 19.84788336 16 1 1.00 3.133875 3.133875 1.044633357 17 1 1.00 3.133875 3.133875 9.401625 18 1 1.00 3.133875 3.133875 17.75861664 19 1 1.00 3.133875 5.223125 7.312383357 20 1 1.00 3.133875 5.223125 15.669375 21 1 1.00 3.133875 5.223125 24.02636664 22 1 1.00 3.133875 7.312375 5.223116643 23 1 1.00 3.133875 7.312375 13.58013336 24 1 1.00 3.133875 7.312375 21.937125 25 1 1.00 5.223125 1.044625 5.223116643 26 1 1.00 5.223125 1.044625 13.58013336 27 1 1.00 5.223125 1.044625 21.937125 28 1 1.00 5.223125 3.133875 7.312383357 29 1 1.00 5.223125 3.133875 15.669375 30 1 1.00 5.223125 3.133875 24.02636664 31 1 1.00 5.223125 5.223125 1.044633357 32 1 1.00 5.223125 5.223125 9.401625 33 1 1.00 5.223125 5.223125 17.75861664 34 1 1.00 5.223125 7.312375 3.133875 35 1 1.00 5.223125 7.312375 11.49086664 36 1 1.00 5.223125 7.312375 19.84788336 37 1 1.00 7.312375 1.044625 7.312383357 38 1 1.00 7.312375 1.044625 15.669375 39 1 1.00 7.312375 1.044625 24.02636664 40 1 1.00 7.312375 3.133875 5.223116643 41 1 1.00 7.312375 3.133875 13.58013336 42 1 1.00 7.312375 3.133875 21.937125 43 1 1.00 7.312375 5.223125 3.133875 44 1 1.00 7.312375 5.223125 11.49086664 45 1 1.00 7.312375 5.223125 19.84788336 46 1 1.00 7.312375 7.312375 1.044633357 47 1 1.00 7.312375 7.312375 9.401625 48 1 1.00 7.312375 7.312375 17.75861664 49 1 1.00 1.044625 3.133875 7.312383357 50 1 1.00 1.044625 7.312375 19.84788336 51 1 1.00 3.133875 3.133875 13.58013336 52 1 1.00 3.133875 7.312375 1.044633357 53 1 1.00 5.223125 1.044625 17.75861664 54 1 1.00 5.223125 5.223125 5.223116643 55 1 1.00 7.312375 1.044625 11.49086664 56 1 1.00 7.312375 5.223125 24.02636664 57 2 -2.00 0.9376554 0.9376554 3.240852957 58 2 -2.00 0.9376554 0.9376554 11.5978446 59 2 -2.00 0.9376554 0.9376554 19.95483624 60 2 -2.00 0.9376554 3.2408446 0.9376554 61 2 -2.00 0.9376554 3.2408446 9.294647043 62 2 -2.00 0.9376554 3.2408446 17.65166376 63 2 -2.00 0.9376554 5.1161554 7.419336243 64 2 -2.00 0.9376554 5.1161554 15.77635296 65 2 -2.00 0.9376554 5.1161554 24.1333446 66 2 -2.00 0.9376554 7.4193446 5.116163757 67 2 -2.00 0.9376554 7.4193446 13.4731554 68 2 -2.00 0.9376554 7.4193446 21.83014704 69 2 -2.00 1.1515946 1.1515946 7.2054054 70 2 -2.00 1.1515946 1.1515946 15.56239704 71 2 -2.00 1.1515946 1.1515946 23.91941376 72 2 -2.00 1.1515946 3.0269054 5.3300946 73 2 -2.00 1.1515946 3.0269054 13.68708624 74 2 -2.00 1.1515946 3.0269054 22.04410296 75 2 -2.00 1.1515946 5.3300946 3.026897043 76 2 -2.00 1.1515946 5.3300946 11.38391376 77 2 -2.00 1.1515946 5.3300946 19.7409054 78 2 -2.00 1.1515946 7.2054054 1.151586243 79 2 -2.00 1.1515946 7.2054054 9.508602957 80 2 -2.00 1.1515946 7.2054054 17.8655946 81 2 -2.00 3.0269054 1.1515946 5.3300946 82 2 -2.00 3.0269054 1.1515946 13.68708624 83 2 -2.00 3.0269054 1.1515946 22.04410296 84 2 -2.00 3.0269054 3.0269054 7.2054054 85 2 -2.00 3.0269054 3.0269054 15.56239704 86 2 -2.00 3.0269054 3.0269054 23.91941376 87 2 -2.00 3.0269054 5.3300946 1.151586243 88 2 -2.00 3.0269054 5.3300946 9.508602957 89 2 -2.00 3.0269054 5.3300946 17.8655946 90 2 -2.00 3.0269054 7.2054054 3.026897043 91 2 -2.00 3.0269054 7.2054054 11.38391376 92 2 -2.00 3.0269054 7.2054054 19.7409054 93 2 -2.00 3.2408446 0.9376554 0.9376554 94 2 -2.00 3.2408446 0.9376554 9.294647043 95 2 -2.00 3.2408446 0.9376554 17.65166376 96 2 -2.00 3.2408446 3.2408446 3.240852957 97 2 -2.00 3.2408446 3.2408446 11.5978446 98 2 -2.00 3.2408446 3.2408446 19.95483624 99 2 -2.00 3.2408446 5.1161554 5.116163757 100 2 -2.00 3.2408446 5.1161554 13.4731554 101 2 -2.00 3.2408446 5.1161554 21.83014704 102 2 -2.00 3.2408446 7.4193446 7.419336243 103 2 -2.00 3.2408446 7.4193446 15.77635296 104 2 -2.00 3.2408446 7.4193446 24.1333446 105 2 -2.00 5.1161554 0.9376554 7.419336243 106 2 -2.00 5.1161554 0.9376554 15.77635296 107 2 -2.00 5.1161554 0.9376554 24.1333446 108 2 -2.00 5.1161554 3.2408446 5.116163757 109 2 -2.00 5.1161554 3.2408446 13.4731554 110 2 -2.00 5.1161554 3.2408446 21.83014704 111 2 -2.00 5.1161554 5.1161554 3.240852957 112 2 -2.00 5.1161554 5.1161554 11.5978446 113 2 -2.00 5.1161554 5.1161554 19.95483624 114 2 -2.00 5.1161554 7.4193446 0.9376554 115 2 -2.00 5.1161554 7.4193446 9.294647043 116 2 -2.00 5.1161554 7.4193446 17.65166376 117 2 -2.00 5.3300946 1.1515946 3.026897043 118 2 -2.00 5.3300946 1.1515946 11.38391376 119 2 -2.00 5.3300946 1.1515946 19.7409054 120 2 -2.00 5.3300946 3.0269054 1.151586243 121 2 -2.00 5.3300946 3.0269054 9.508602957 122 2 -2.00 5.3300946 3.0269054 17.8655946 123 2 -2.00 5.3300946 5.3300946 7.2054054 124 2 -2.00 5.3300946 5.3300946 15.56239704 125 2 -2.00 5.3300946 5.3300946 23.91941376 126 2 -2.00 5.3300946 7.2054054 5.3300946 127 2 -2.00 5.3300946 7.2054054 13.68708624 128 2 -2.00 5.3300946 7.2054054 22.04410296 129 2 -2.00 7.2054054 1.1515946 1.151586243 130 2 -2.00 7.2054054 1.1515946 9.508602957 131 2 -2.00 7.2054054 1.1515946 17.8655946 132 2 -2.00 7.2054054 3.0269054 3.026897043 133 2 -2.00 7.2054054 3.0269054 11.38391376 134 2 -2.00 7.2054054 3.0269054 19.7409054 135 2 -2.00 7.2054054 5.3300946 5.3300946 136 2 -2.00 7.2054054 5.3300946 13.68708624 137 2 -2.00 7.2054054 5.3300946 22.04410296 138 2 -2.00 7.2054054 7.2054054 7.2054054 139 2 -2.00 7.2054054 7.2054054 15.56239704 140 2 -2.00 7.2054054 7.2054054 23.91941376 141 2 -2.00 7.4193446 0.9376554 5.116163757 142 2 -2.00 7.4193446 0.9376554 13.4731554 143 2 -2.00 7.4193446 0.9376554 21.83014704 144 2 -2.00 7.4193446 3.2408446 7.419336243 145 2 -2.00 7.4193446 3.2408446 15.77635296 146 2 -2.00 7.4193446 3.2408446 24.1333446 147 2 -2.00 7.4193446 5.1161554 0.9376554 148 2 -2.00 7.4193446 5.1161554 9.294647043 149 2 -2.00 7.4193446 5.1161554 17.65166376 150 2 -2.00 7.4193446 7.4193446 3.240852957 151 2 -2.00 7.4193446 7.4193446 11.5978446 152 2 -2.00 7.4193446 7.4193446 19.95483624 153 3 4.00 1.044625 1.044625 5.223116643 154 3 4.00 1.044625 1.044625 13.58013336 155 3 4.00 1.044625 1.044625 21.937125 156 3 4.00 1.044625 3.133875 15.669375 157 3 4.00 1.044625 3.133875 24.02636664 158 3 4.00 1.044625 5.223125 1.044633357 159 3 4.00 1.044625 5.223125 9.401625 160 3 4.00 1.044625 5.223125 17.75861664 161 3 4.00 1.044625 7.312375 3.133875 162 3 4.00 1.044625 7.312375 11.49086664 163 3 4.00 3.133875 1.044625 7.312383357 164 3 4.00 3.133875 1.044625 15.669375 165 3 4.00 3.133875 1.044625 24.02636664 166 3 4.00 3.133875 3.133875 5.223116643 167 3 4.00 3.133875 3.133875 21.937125 168 3 4.00 3.133875 5.223125 3.133875 169 3 4.00 3.133875 5.223125 11.49086664 170 3 4.00 3.133875 5.223125 19.84788336 171 3 4.00 3.133875 7.312375 9.401625 172 3 4.00 3.133875 7.312375 17.75861664 173 3 4.00 5.223125 1.044625 1.044633357 174 3 4.00 5.223125 1.044625 9.401625 175 3 4.00 5.223125 3.133875 3.133875 176 3 4.00 5.223125 3.133875 11.49086664 177 3 4.00 5.223125 3.133875 19.84788336 178 3 4.00 5.223125 5.223125 13.58013336 179 3 4.00 5.223125 5.223125 21.937125 180 3 4.00 5.223125 7.312375 7.312383357 181 3 4.00 5.223125 7.312375 15.669375 182 3 4.00 5.223125 7.312375 24.02636664 183 3 4.00 7.312375 1.044625 3.133875 184 3 4.00 7.312375 1.044625 19.84788336 185 3 4.00 7.312375 3.133875 1.044633357 186 3 4.00 7.312375 3.133875 9.401625 187 3 4.00 7.312375 3.133875 17.75861664 188 3 4.00 7.312375 5.223125 7.312383357 189 3 4.00 7.312375 5.223125 15.669375 190 3 4.00 7.312375 7.312375 5.223116643 191 3 4.00 7.312375 7.312375 13.58013336 192 3 4.00 7.312375 7.312375 21.937125