1 203 1 0 0.3071603E+02 0.7030000E+03 CAR H2O on methyl-Al2O3-Ge55%, VASP MD nVE 2 0 0 0 1 200 256 256 256 256 0.1000000E-09 0.6250000E-11 10 0.1000000E-14 0.1247140E-08 0.1946990E-08 0.2600000E-08 0.7043873E+03 0.7119053E+03 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.410 2.173 4.830 2.881 0.778 0.000 0.000 0.000 0.000 0.000 0.607 1.264 2.478 4.007 3.400 1.378 2.087 0.747 0.615 0.331 0.235 0.444 3.297 4.192 1.960 1.804 1.317 1.038 0.782 1.146 0.953 0.912 1.005 1.048 0.765 1.740 1.636 1.396 1.310 0.764 1.601 1.205 1.343 1.182 1.449 1.509 3.442 3.964 1.639 2.110 1.931 2.074 1.689 1.408 1.470 1.588 2.643 1.745 2.118 2.115 1.592 1.281 1.314 1.313 1.545 1.385 1.129 1.174 1.231 1.202 1.714 1.200 0.992 1.196 1.946 1.265 1.107 1.084 1.252 1.679 1.428 1.716 1.183 1.179 1.106 1.123 1.159 1.221 1.188 1.084 1.515 1.765 1.588 1.894 1.399 1.179 1.896 1.395 1.286 1.226 1.508 1.228 1.143 1.194 1.423 1.094 1.136 1.078 1.565 1.438 1.177 1.375 1.250 1.535 1.188 1.465 1.352 1.017 1.179 1.183 1.622 1.339 1.205 1.100 1.090 1.369 1.591 1.161 1.121 1.105 1.104 1.135 1.011 1.194 1.033 1.041 1.040 1.205 1.172 0.950 1.261 0.971 1.177 1.044 1.186 1.275 1.225 1.207 1.354 1.564 1.170 1.505 1.174 1.150 1.054 1.232 1.328 1.157 0.921 1.066 0.935 0.950 0.964 1.043 1.130 1.057 1.069 1.031 1.019 1.124 0.977 0.942 1.184 1.094 1.203 1.166 0.966 1.203 1.017 1.056 1.032 0.925 1.128 0.916 0.905 1.038 0.940 1.044 1.031 1.005 0.983 1.004 0.896 0.858 0.876 1.011 1.006 0.872 1.026 0.896 0.867 1.021 0.909 1.091 1.042 1.004 0.953 1.002 1.072 0.947 1.022 1.071 1.018 1.183 0.961 0.971 0.850 0.849 0.946 0.778 0.911 0.847 1.037 0.838 0.851 0.868 0.835 0.829 0.920 0.945 0.907 1.015 0.945 0.891 0.919 0.935 0.945 0.840 0.860 1.005 0.798 0.7008464E+03 0.7017099E+03 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.231 0.724 3.220 4.322 1.037 0.235 0.000 0.000 0.000 0.164 0.455 0.843 2.348 3.157 3.173 3.075 1.690 0.840 0.527 0.166 0.157 0.814 3.507 4.458 1.644 1.624 1.088 1.201 1.199 0.847 1.382 0.775 1.005 0.923 1.006 1.160 1.413 1.467 1.241 1.063 1.409 1.390 1.372 1.528 1.672 1.401 3.729 3.687 1.786 1.873 1.563 1.584 1.472 1.703 1.572 1.727 2.624 2.008 2.173 1.990 1.609 1.416 1.330 1.201 1.170 1.339 1.129 1.159 1.273 1.216 1.606 1.239 1.095 1.247 1.736 0.939 1.237 1.372 1.331 1.624 1.309 1.663 1.339 1.240 1.245 1.260 1.283 1.136 1.142 1.256 1.569 1.531 1.391 2.028 1.267 1.422 1.777 1.286 1.172 1.241 1.523 1.635 1.157 1.152 1.008 1.175 1.089 1.170 1.526 1.400 1.196 1.183 1.371 1.350 1.347 1.454 1.175 1.152 1.184 1.020 1.606 1.334 1.169 1.244 1.242 1.444 1.557 1.117 1.145 1.120 1.039 1.016 1.043 1.020 1.081 1.006 1.040 1.272 1.176 1.025 1.256 1.051 1.205 1.150 1.237 1.317 1.312 1.151 1.269 1.454 1.138 1.455 1.213 1.258 1.119 1.143 1.429 1.077 1.019 1.001 1.044 0.937 0.945 0.957 1.169 0.963 1.096 1.028 0.923 1.095 0.966 0.922 1.181 1.152 1.211 1.101 1.019 1.219 0.898 1.249 1.043 0.981 1.070 1.009 0.952 0.950 0.926 0.929 1.034 1.045 0.965 0.941 0.939 0.874 0.899 0.913 1.056 0.966 1.026 0.870 0.845 0.993 0.922 1.062 1.108 1.037 0.951 0.996 1.043 0.981 1.005 0.933 1.062 1.107 0.944 0.995 0.821 0.849 0.921 0.831 0.936 0.866 1.021 0.820 0.879 0.868 0.869 0.857 0.832 0.908 0.941 0.976 0.973 0.986 1.039 0.971 0.922 0.842 0.896 0.882 0.823 0.7033355E+03 0.7040709E+03 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.410 3.260 4.508 2.593 0.519 0.000 0.000 0.000 0.000 0.164 0.758 1.124 2.739 3.886 2.833 2.863 0.696 1.121 0.176 0.249 0.157 0.444 3.297 3.993 2.213 1.684 1.661 1.584 0.834 0.847 1.239 0.684 0.874 0.881 1.328 1.315 1.562 1.253 1.378 1.262 0.929 1.205 1.134 1.412 1.560 2.048 4.120 3.737 1.933 1.944 1.839 1.651 1.515 1.598 1.572 1.469 2.682 1.802 2.501 2.044 1.454 1.517 1.281 1.136 1.264 1.400 1.351 1.203 1.174 1.091 1.795 1.292 1.417 1.133 1.958 1.048 1.390 1.372 1.230 1.546 1.395 1.705 1.276 1.271 1.126 1.201 1.187 1.145 1.188 1.219 1.772 1.548 1.408 2.019 1.563 1.519 1.658 1.231 1.302 1.106 1.479 1.395 1.257 1.264 1.147 1.012 1.129 1.229 1.669 1.578 1.121 1.147 1.359 1.356 1.165 1.315 1.369 1.270 1.218 1.194 1.633 1.355 1.268 1.142 1.252 1.284 1.660 1.156 1.116 1.138 1.044 1.158 1.251 0.930 1.227 0.984 1.079 1.162 1.218 1.215 1.240 1.164 1.177 1.092 1.256 1.252 1.343 1.158 1.317 1.411 1.217 1.373 1.192 1.122 1.171 1.228 1.321 1.051 1.058 0.985 1.031 0.934 1.090 1.056 1.099 0.978 1.021 1.019 1.005 1.145 0.906 1.029 1.265 1.097 1.154 1.071 0.923 1.155 0.964 1.137 1.084 0.989 1.130 0.909 1.031 1.058 0.884 0.986 1.103 1.038 0.881 0.974 0.926 0.889 0.888 0.873 1.072 0.856 0.998 0.954 1.024 1.027 0.861 1.126 1.122 0.988 0.931 1.050 1.009 1.004 0.962 1.004 1.100 1.079 0.863 0.908 0.953 0.812 0.867 0.847 0.948 0.802 1.006 0.813 0.794 0.829 0.808 0.845 0.860 0.937 0.949 1.037 0.892 0.970 0.943 0.912 0.897 0.820 0.890 0.949 0.872