LiF in TIP4P 258 1SOL OW 1 0.420 0.553 1.167 -0.0617 0.0405 -0.2911 1SOL HW1 2 0.415 0.612 1.092 -0.6208 0.4715 0.0847 1SOL HW2 3 0.376 0.599 1.237 2.7754 0.7823 1.0775 1SOL MW 4 0.414 0.566 1.166 0.2299 0.1907 -0.0677 2SOL OW 5 0.867 0.755 1.043 0.3039 -0.7084 -0.0277 2SOL HW1 6 0.926 0.791 1.110 0.7136 0.6111 -1.0660 2SOL HW2 7 0.849 0.666 1.073 1.8911 -0.7421 0.9248 2SOL MW 8 0.872 0.748 1.056 0.5596 -0.5439 -0.0387 3SOL OW 9 0.333 1.203 0.578 0.0018 0.7438 0.0590 3SOL HW1 10 0.306 1.137 0.514 0.3655 0.1913 0.4566 3SOL HW2 11 0.262 1.205 0.642 -0.7218 1.8606 -0.7671 3SOL MW 12 0.321 1.195 0.578 -0.0443 0.8161 0.0042 4SOL OW 13 1.126 0.206 0.928 -0.5500 0.1495 -0.0488 4SOL HW1 14 1.060 0.158 0.878 -2.1302 2.3698 -0.1476 4SOL HW2 15 1.143 0.151 1.004 -1.8343 -0.9002 -0.4993 4SOL MW 16 1.120 0.193 0.931 -0.9166 0.2994 -0.1192 5SOL OW 17 1.009 0.713 0.780 0.0629 -0.3763 0.6802 5SOL HW1 18 0.971 0.725 0.867 -0.2337 -2.2386 0.8444 5SOL HW2 19 0.936 0.680 0.727 0.5172 -0.3116 0.0172 5SOL MW 20 0.994 0.710 0.785 0.0831 -0.6064 0.6162 6SOL OW 21 1.008 0.427 1.036 -0.5039 -0.0704 0.0743 6SOL HW1 22 1.052 0.351 0.998 -1.3619 -0.1249 -0.8163 6SOL HW2 23 0.925 0.434 0.989 -0.6594 1.1171 0.4875 6SOL MW 24 1.003 0.419 1.025 -0.6337 0.0746 0.0132 7SOL OW 25 0.507 0.196 0.517 0.3117 0.0269 -0.3475 7SOL HW1 26 0.453 0.135 0.567 1.3935 -1.1013 -0.5368 7SOL HW2 27 0.444 0.256 0.477 -0.8737 -1.7590 -1.2339 7SOL MW 28 0.492 0.196 0.518 0.2984 -0.3461 -0.4852 8SOL OW 29 0.960 0.456 0.366 -0.4526 0.1029 0.2859 8SOL HW1 30 0.976 0.393 0.296 -0.0624 0.5261 0.0022 8SOL HW2 31 1.015 0.426 0.438 0.8208 0.9518 -0.3346 8SOL MW 32 0.969 0.444 0.366 -0.2397 0.2658 0.1702 9SOL OW 33 0.646 1.009 0.100 0.4789 0.0530 -0.3280 9SOL HW1 34 0.738 1.036 0.105 -0.1940 2.1972 0.9664 9SOL HW2 35 0.642 0.927 0.149 1.3544 0.9275 1.2446 9SOL MW 36 0.657 1.002 0.107 0.5048 0.4394 0.0390 10SOL OW 37 0.042 0.173 0.700 -0.0535 0.2061 -0.0318 10SOL HW1 38 0.132 0.192 0.725 -0.7028 1.3292 1.5749 10SOL HW2 39 -0.009 0.193 0.778 -1.6216 -1.1377 -0.6873 10SOL MW 40 0.047 0.178 0.713 -0.3373 0.1778 0.0900 11SOL OW 41 1.141 0.139 0.358 -0.0602 0.0058 0.2227 11SOL HW1 42 1.121 0.169 0.447 -1.8865 -2.7732 0.8347 11SOL HW2 43 1.224 0.092 0.367 0.2411 0.5372 0.2544 11SOL MW 44 1.149 0.137 0.370 -0.2555 -0.2819 0.3051 12SOL OW 45 0.780 0.016 0.990 0.9735 -0.0019 -0.5678 12SOL HW1 46 0.858 0.054 1.030 1.1328 0.4383 -1.2831 12SOL HW2 47 0.732 0.091 0.955 0.0349 -0.2354 0.1953 12SOL MW 48 0.784 0.031 0.990 0.8736 0.0246 -0.5617 13SOL OW 49 1.225 1.007 0.375 0.0990 -0.2659 0.1875 13SOL HW1 50 1.144 1.057 0.379 -0.2260 -0.7158 -0.8170 13SOL HW2 51 1.267 1.034 0.293 1.6771 1.0424 1.3756 13SOL MW 52 1.220 1.017 0.365 0.2594 -0.1560 0.2110 14SOL OW 53 0.604 0.856 1.119 0.2205 -0.1126 0.1722 14SOL HW1 54 0.687 0.826 1.082 0.6008 0.3130 0.6621 14SOL HW2 55 0.627 0.933 1.171 -1.1473 2.7673 -3.2913 14SOL MW 56 0.617 0.862 1.121 0.0941 0.3106 -0.2084 15SOL OW 57 1.223 0.525 0.772 -0.4282 0.0345 0.1234 15SOL HW1 58 1.153 0.590 0.764 -0.6809 -0.5050 -2.3409 15SOL HW2 59 1.210 0.466 0.698 2.2157 -0.5098 0.0418 15SOL MW 60 1.212 0.526 0.762 -0.1221 -0.1042 -0.2025 16SOL OW 61 1.092 0.790 0.473 0.1648 -0.5881 -0.2219 16SOL HW1 62 1.132 0.855 0.415 0.1934 -0.3932 0.0133 16SOL HW2 63 1.149 0.713 0.465 0.0214 -0.6490 -0.6466 16SOL MW 64 1.105 0.788 0.465 0.1501 -0.5710 -0.2461 17SOL OW 65 0.247 0.379 0.992 -0.2093 0.2259 -0.8570 17SOL HW1 66 0.173 0.439 1.003 -0.1434 0.4122 -1.4214 17SOL HW2 67 0.316 0.416 1.048 -0.7187 -0.2584 0.1154 17SOL MW 68 0.247 0.392 1.001 -0.2661 0.1878 -0.8049 18SOL OW 69 0.208 1.043 0.977 0.4598 -0.1937 -0.2298 18SOL HW1 70 0.168 1.078 0.898 0.1252 1.3658 0.6196 18SOL HW2 71 0.288 1.000 0.946 0.1755 0.1335 -1.4485 18SOL MW 72 0.213 1.042 0.963 0.3806 0.0478 -0.2770 19SOL OW 73 0.727 0.745 0.174 -0.3595 -0.1427 0.2790 19SOL HW1 74 0.771 0.751 0.259 0.9169 -1.0087 -0.3039 19SOL HW2 75 0.754 0.660 0.139 1.1506 1.2528 -2.0697 19SOL MW 76 0.736 0.735 0.180 -0.0026 -0.0748 -0.0963 20SOL OW 77 0.113 1.154 0.732 -0.3709 0.1189 0.0123 20SOL HW1 78 0.040 1.099 0.707 0.4047 -1.5685 1.3444 20SOL HW2 79 0.077 1.243 0.734 -1.9792 -0.4966 -0.7883 20SOL MW 80 0.099 1.158 0.729 -0.4775 -0.1759 0.0803 21SOL OW 81 0.894 1.109 0.632 0.0027 1.0272 0.4667 21SOL HW1 82 0.966 1.065 0.676 1.3879 0.3617 -2.3646 21SOL HW2 83 0.821 1.103 0.694 1.6377 -0.5802 2.3079 21SOL MW 84 0.894 1.102 0.645 0.3893 0.7363 0.3399 22SOL OW 85 0.119 0.788 0.353 -0.0024 0.3008 -0.4659 22SOL HW1 86 0.196 0.820 0.402 -0.3193 -0.3913 0.5070 22SOL HW2 87 0.054 0.856 0.364 -0.9409 -0.9305 2.2524 22SOL MW 88 0.121 0.801 0.361 -0.1631 0.0546 0.0067 23SOL OW 89 1.031 0.286 0.152 -0.2425 -0.0257 -1.0955 23SOL HW1 90 1.105 0.338 0.122 -0.7452 -0.5069 -3.2285 23SOL HW2 91 1.067 0.230 0.220 1.0454 0.7024 -1.1635 23SOL MW 92 1.045 0.286 0.157 -0.1420 0.0059 -1.3773 24SOL OW 93 0.673 0.446 0.370 -0.2990 -0.2073 0.0327 24SOL HW1 94 0.761 0.461 0.405 -0.6833 -1.6035 1.6401 24SOL HW2 95 0.688 0.393 0.291 0.4432 1.6089 -1.0956 24SOL MW 96 0.686 0.441 0.364 -0.2532 -0.1535 0.0941 25SOL OW 97 0.994 1.150 0.370 -0.0039 0.2165 -0.1216 25SOL HW1 98 0.942 1.150 0.450 -1.4887 0.8898 -1.0852 25SOL HW2 99 1.048 1.229 0.377 -2.0220 1.7182 -0.9814 25SOL MW 100 0.995 1.160 0.381 -0.4523 0.4948 -0.3550 26SOL OW 101 1.128 0.965 0.711 0.1997 -0.0228 -0.2088 26SOL HW1 102 1.139 0.894 0.774 -0.2615 0.0340 -0.0621 26SOL HW2 103 1.108 0.921 0.629 -1.8374 -0.0181 0.2537 26SOL MW 104 1.127 0.950 0.709 -0.1201 -0.0150 -0.1309 27SOL OW 105 1.129 0.354 0.548 -0.0302 -0.0570 -0.0472 27SOL HW1 106 1.053 0.357 0.606 0.4352 -0.5373 0.5901 27SOL HW2 107 1.190 0.294 0.591 1.7290 2.1846 0.6908 27SOL MW 108 1.127 0.347 0.561 0.2546 0.1685 0.1289 28SOL OW 109 0.596 0.350 1.152 -0.1814 0.3634 0.4424 28SOL HW1 110 0.622 0.319 1.239 0.0241 0.3756 0.3859 28SOL HW2 111 0.517 0.402 1.167 -0.2754 0.1752 0.5927 28SOL MW 112 0.589 0.353 1.165 -0.1671 0.3408 0.4544 29SOL OW 113 0.820 0.540 1.211 0.4591 -0.1156 0.6339 29SOL HW1 114 0.742 0.492 1.184 1.6834 -0.6641 -2.0575 29SOL HW2 115 0.893 0.485 1.183 1.8594 -0.1130 4.0141 29SOL MW 116 0.819 0.527 1.204 0.7950 -0.1855 0.7222 30SOL OW 117 0.998 0.077 1.167 0.0005 -0.6372 0.1170 30SOL HW1 118 0.998 0.148 1.232 -0.5103 0.9908 -1.6013 30SOL HW2 119 1.086 0.041 1.171 -0.0787 -0.6695 1.8321 30SOL MW 120 1.009 0.082 1.176 -0.0750 -0.4330 0.1166 31SOL OW 121 0.733 0.274 0.165 -0.1282 -0.0472 0.5856 31SOL HW1 122 0.695 0.190 0.190 -0.0821 -0.4616 -0.7358 31SOL HW2 123 0.820 0.253 0.132 -0.3279 0.4521 -0.2790 31SOL MW 124 0.739 0.261 0.164 -0.1478 -0.0363 0.3058 32SOL OW 125 0.309 0.387 0.271 0.7836 0.0099 0.2453 32SOL HW1 126 0.278 0.382 0.362 -0.5571 0.5516 -0.1593 32SOL HW2 127 0.321 0.297 0.244 0.9510 -0.1621 0.8896 32SOL MW 128 0.307 0.375 0.279 0.6334 0.0572 0.2760 33SOL OW 129 0.277 0.625 0.714 -0.0747 -0.1780 0.0050 33SOL HW1 130 0.270 0.700 0.655 -1.0457 -1.7331 -1.9324 33SOL HW2 131 0.189 0.614 0.750 -0.1843 -0.9464 -0.4732 33SOL MW 132 0.265 0.633 0.711 -0.2130 -0.4755 -0.3042 34SOL OW 133 0.412 0.445 0.564 -0.3462 -0.3083 -0.1163 34SOL HW1 134 0.351 0.503 0.610 1.4821 -0.4944 2.6454 34SOL HW2 135 0.407 0.362 0.611 2.0193 -0.3376 0.1547 34SOL MW 136 0.403 0.442 0.576 0.1907 -0.3359 0.2719 35SOL OW 137 0.386 1.262 0.947 0.1717 0.1892 -0.0617 35SOL HW1 138 0.326 1.188 0.949 1.3987 -0.7933 0.3873 35SOL HW2 139 0.432 1.259 1.030 0.9204 0.8846 -0.4342 35SOL MW 140 0.384 1.252 0.958 0.4246 0.1524 -0.0520 36SOL OW 141 0.497 0.639 0.862 -0.4646 -0.3350 0.2127 36SOL HW1 142 0.557 0.668 0.794 -1.3841 1.1329 -0.0110 36SOL HW2 143 0.413 0.629 0.817 -0.5082 -1.8782 0.6124 36SOL MW 144 0.494 0.642 0.848 -0.5878 -0.3448 0.2353 37SOL OW 145 -0.018 1.137 1.128 0.1725 -0.5892 0.4376 37SOL HW1 146 0.061 1.141 1.075 -1.4279 -3.2350 -2.2910 37SOL HW2 147 0.013 1.114 1.216 2.4553 -0.8492 -0.4105 37SOL MW 148 -0.004 1.135 1.133 0.2599 -0.9612 -0.0203 38SOL OW 149 0.763 0.508 0.925 0.0382 0.3654 0.1706 38SOL HW1 150 0.790 0.510 0.834 -0.6382 -2.1074 -0.1206 38SOL HW2 151 0.673 0.540 0.925 0.0136 0.2934 -0.0345 38SOL MW 152 0.755 0.512 0.914 -0.0516 0.0397 0.1071 39SOL OW 153 0.719 0.244 0.661 -0.2677 0.4068 0.5586 39SOL HW1 154 0.675 0.198 0.732 -1.6483 1.1060 0.1660 39SOL HW2 155 0.658 0.239 0.587 0.2787 1.4389 0.0156 39SOL MW 156 0.706 0.237 0.660 -0.3745 0.6284 0.4389 40SOL OW 157 0.307 0.226 0.757 0.3729 -0.1027 -0.0345 40SOL HW1 158 0.346 0.157 0.811 0.7858 1.1743 1.3513 40SOL HW2 159 0.281 0.293 0.820 0.3999 1.2123 -1.3983 40SOL MW 160 0.309 0.226 0.772 0.4292 0.2291 -0.0317 41SOL OW 161 0.076 1.051 0.106 0.3739 0.2861 0.1832 41SOL HW1 162 0.151 1.111 0.103 0.2341 0.4150 -1.0585 41SOL HW2 163 0.106 0.973 0.060 0.4510 -0.4900 1.5414 41SOL MW 164 0.089 1.049 0.100 0.3659 0.2031 0.1981 42SOL OW 165 0.112 0.181 1.146 -0.2691 0.4379 -0.3817 42SOL HW1 166 0.086 0.263 1.188 1.2147 0.4697 0.4982 42SOL HW2 167 0.178 0.207 1.081 0.2246 -0.0662 -0.0811 42SOL MW 168 0.117 0.195 1.143 -0.0159 0.3774 -0.2304 43SOL OW 169 0.874 0.452 0.681 0.1189 -0.3069 0.4471 43SOL HW1 170 0.822 0.525 0.649 -0.4727 -0.8402 0.1934 43SOL HW2 171 0.812 0.380 0.691 1.1201 -1.5028 -1.6287 43SOL MW 172 0.859 0.452 0.678 0.1713 -0.5282 0.1489 44SOL OW 173 0.046 0.834 1.045 0.4334 0.7250 -0.4917 44SOL HW1 174 0.102 0.912 1.045 0.8149 0.4561 -0.0302 44SOL HW2 175 -0.030 0.858 1.098 1.9310 -0.1818 2.1498 44SOL MW 176 0.044 0.847 1.052 0.6740 0.5744 -0.0945 45SOL OW 177 0.301 0.858 0.547 0.1895 0.3676 0.6376 45SOL HW1 178 0.285 0.900 0.631 0.0627 0.0894 0.7535 45SOL HW2 179 0.386 0.891 0.519 0.5947 -0.1553 1.2449 45SOL MW 180 0.310 0.867 0.554 0.2252 0.2651 0.7302 46SOL OW 181 0.035 0.556 1.054 -0.5574 -0.8757 -0.6159 46SOL HW1 182 0.040 0.651 1.061 0.4549 -0.9945 0.4836 46SOL HW2 183 -0.035 0.540 0.991 1.5934 0.6538 -3.4709 46SOL MW 184 0.027 0.566 1.047 -0.1525 -0.6951 -0.8407 47SOL OW 185 0.318 0.893 0.055 0.2326 -0.7390 -0.0996 47SOL HW1 186 0.313 0.808 0.097 0.0406 -1.1727 -0.9988 47SOL HW2 187 0.384 0.882 -0.014 0.1123 -0.2018 -0.3050 47SOL MW 188 0.326 0.881 0.052 0.1927 -0.7257 -0.2410 48SOL OW 189 0.660 1.089 0.780 -0.4316 0.2750 -0.1110 48SOL HW1 190 0.681 1.161 0.839 -1.0275 1.3463 -1.1799 48SOL HW2 191 0.633 1.017 0.837 1.5910 0.3863 1.0497 48SOL MW 192 0.659 1.089 0.795 -0.2489 0.4265 -0.0992 49SOL OW 193 0.572 0.071 0.265 -0.4966 0.2406 0.1153 49SOL HW1 194 0.534 -0.016 0.262 -2.1655 0.9781 -0.7745 49SOL HW2 195 0.548 0.105 0.352 0.7308 -0.4244 0.7242 49SOL MW 196 0.564 0.064 0.276 -0.5531 0.2498 0.0794 50SOL OW 197 0.181 0.078 0.363 0.6867 0.4638 -0.3477 50SOL HW1 198 0.246 0.038 0.420 2.2709 1.3872 -1.4627 50SOL HW2 199 0.201 0.043 0.276 -1.1467 -0.2557 -0.4955 50SOL MW 200 0.192 0.068 0.359 0.6548 0.4899 -0.5093 51SOL OW 201 0.466 0.680 0.310 -0.1596 -0.3065 -0.7544 51SOL HW1 202 0.408 0.635 0.249 -0.1216 -1.8632 0.3118 51SOL HW2 203 0.553 0.669 0.273 -0.0536 -1.8362 -0.1366 51SOL MW 204 0.470 0.673 0.298 -0.1412 -0.7016 -0.5388 52SOL OW 205 0.603 0.205 0.896 -0.3142 0.4678 -0.0966 52SOL HW1 206 0.591 0.277 0.958 -2.5461 -0.3834 0.5253 52SOL HW2 207 0.536 0.141 0.921 1.7657 -1.9570 -0.4470 52SOL MW 208 0.593 0.206 0.907 -0.3337 0.0484 -0.0618 53SOL OW 209 0.884 1.140 0.101 -0.2177 0.3297 -0.0283 53SOL HW1 210 0.909 1.214 0.045 -0.2284 -0.0294 -0.5041 53SOL HW2 211 0.934 1.154 0.182 0.1321 0.6094 -0.2887 53SOL MW 212 0.894 1.151 0.104 -0.1742 0.3196 -0.1225 54SOL OW 213 0.268 0.627 0.136 0.1867 -0.1553 0.3007 54SOL HW1 214 0.238 0.539 0.159 -1.3884 0.4015 0.4482 54SOL HW2 215 0.212 0.686 0.188 0.3932 0.9645 -0.7151 54SOL MW 216 0.257 0.624 0.146 0.0115 0.0593 0.1895 55SOL OW 217 0.821 0.787 0.418 -0.5194 0.0406 -0.0024 55SOL HW1 218 0.915 0.770 0.422 -0.3167 0.5476 -1.9068 55SOL HW2 219 0.785 0.748 0.497 1.6259 1.9736 1.9803 55SOL MW 220 0.828 0.780 0.428 -0.2188 0.3530 0.0077 56SOL OW 221 1.024 0.636 0.157 -0.4880 0.2843 -0.0787 56SOL HW1 222 0.969 0.601 0.088 0.7927 -1.2535 -0.3638 56SOL HW2 223 0.990 0.596 0.237 -1.1304 1.0207 0.0205 56SOL MW 224 1.013 0.626 0.158 -0.4063 0.1816 -0.1025 57SOL OW 225 0.426 1.076 0.284 -0.1146 -0.3576 0.1063 57SOL HW1 226 0.502 1.038 0.328 0.2214 0.2455 0.0609 57SOL HW2 227 0.404 1.013 0.215 0.8443 -0.1666 -0.3918 57SOL MW 228 0.433 1.063 0.281 0.0512 -0.2560 0.0367 58SOL OW 229 1.214 0.468 0.055 0.3059 0.1762 0.5246 58SOL HW1 230 1.197 0.486 -0.037 -0.7375 0.8678 0.8500 58SOL HW2 231 1.175 0.541 0.102 0.2155 -0.5311 1.5635 58SOL MW 232 1.207 0.479 0.049 0.1607 0.1742 0.6993 59SOL OW 233 0.428 0.914 0.897 0.4303 -0.2108 0.4713 59SOL HW1 234 0.485 0.928 0.973 2.0846 -1.1320 -0.5597 59SOL HW2 235 0.451 0.826 0.867 -1.6058 -0.6241 0.0663 59SOL MW 236 0.438 0.904 0.903 0.3815 -0.3816 0.2875 60SOL OW 237 1.069 0.857 -0.027 0.0136 0.0711 -0.4057 60SOL HW1 238 1.024 0.799 0.035 1.1632 0.5152 0.8801 60SOL HW2 239 1.031 0.943 -0.012 -0.4704 -0.0196 -1.0940 60SOL MW 240 1.059 0.860 -0.017 0.0988 0.1163 -0.3292 61SOL OW 241 0.263 -0.012 0.059 -0.1622 -0.6510 0.3443 61SOL HW1 242 0.237 0.048 -0.010 0.6551 -0.5310 0.1372 61SOL HW2 243 0.358 0.000 0.068 -0.4329 0.2961 2.3810 61SOL MW 244 0.272 -0.003 0.051 -0.0923 -0.5144 0.5785 62SOL OW 245 0.559 0.979 0.511 -0.4007 0.0967 -0.1678 62SOL HW1 246 0.648 0.951 0.493 -0.5562 0.6867 -2.0788 62SOL HW2 247 0.564 1.029 0.592 0.9107 -0.3444 0.0222 62SOL MW 248 0.571 0.982 0.519 -0.2527 0.1157 -0.3881 63SOL OW 249 0.974 0.154 0.700 -0.3608 -0.1202 0.0364 63SOL HW1 250 0.976 0.059 0.685 1.1193 0.0130 -0.6704 63SOL HW2 251 0.890 0.182 0.663 -1.2760 -1.2892 1.1739 63SOL MW 252 0.964 0.145 0.693 -0.2884 -0.2528 0.0915 64SOL OW 253 0.541 1.223 1.169 0.4220 0.1836 0.1228 64SOL HW1 254 0.631 1.244 1.146 0.8936 -1.9057 -0.0642 64SOL HW2 255 0.548 1.154 1.236 -1.0145 -0.1638 -0.0574 64SOL MW 256 0.553 1.217 1.175 0.2984 -0.1283 0.0758 65LI LI 257 0.563 0.582 0.467 -0.0004 -0.0003 0.0006 66F F 258 0.713 0.654 0.618 -0.0004 -0.0003 0.0006 1.24440 1.24440 1.24440